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Sample records for bg cn ch

  1. Rovibronic structure in slow photoelectron velocity-map imaging spectroscopy of CH{sub 2}CN{sup −} and CD{sub 2}CN{sup −}

    SciTech Connect

    Weichman, Marissa L.; Kim, Jongjin B.; Neumark, Daniel M.

    2014-03-14

    We report high-resolution anion photoelectron spectra of the cryogenically cooled cyanomethide anion, CH{sub 2}CN{sup −}, and its isotopologue, CD{sub 2}CN{sup −}, using slow photoelectron velocity-map imaging (SEVI) spectroscopy. Electron affinities of 12 468(2) cm{sup −1} for CH{sub 2}CN and 12 402(2) cm{sup −1} for CD{sub 2}CN are obtained, demonstrating greater precision than previous experiments. New vibrational structure is resolved for both neutral species, especially activity of the ν{sub 5} hydrogen umbrella modes. The ν{sub 6} out-of-plane bending mode fundamental frequency is measured for the first time in both systems and found to be 420(10) cm{sup −1} for CH{sub 2}CN and 389(8) cm{sup −1} for CD{sub 2}CN. Some rotational structure is resolved, allowing for accurate extraction of vibrational frequencies. Temperature-dependent SEVI spectra show marked effects ascribed to controlled population of low-lying anion vibrational levels. We directly measure the inversion splitting between the first two vibrational levels of the anion ν{sub 5} umbrella mode in both species, finding a splitting of 130(20) cm{sup −1} for CH{sub 2}CN{sup −} and 81(20) cm{sup −1} for CD{sub 2}CN{sup −}. Franck-Condon forbidden activity is observed and attributed to mode-specific vibrational autodetachment from the CH{sub 2}CN{sup −} and CD{sub 2}CN{sup −} dipole bound excited states. We also refine the binding energy of the anion dipole bound states to 39 and 42 cm{sup −1}, respectively, for CH{sub 2}CN{sup −} and CD{sub 2}CN{sup −}.

  2. Polymerization of Acetonitrile via a Hydrogen Transfer Reaction from CH3 to CN under Extreme Conditions

    DOE PAGES [OSTI]

    Zheng, Haiyan; Li, Kuo; Cody, George D.; Tulk, Christopher A.; Dong, Xiao; Gao, Guoying; Molaison, Jamie J.; Liu, Zhenxian; Feygenson, Mikhail; Yang, Wenge; et al

    2016-08-25

    Acetonitrile (CH3CN) is the simplest and one of the most stable nitriles. Reactions usually occur on the C≡N triple bond, while the C-H bond is very inert and can only be activated by a very strong base or a metal catalyst. In this study, it is demonstrated that C-H bonds can be activated by the cyano group under high pressure, but at room temperature. The hydrogen atom transfers from the CH3 to CN along the CH···N hydrogen bond, which produces an amino group and initiates polymerization to form a dimer, 1D chain, and 2D nanoribbon with mixed sp2 and sp3more » bonded carbon. Lastly, it transforms into a graphitic polymer by eliminating ammonia. This study shows that applying pressure can induce a distinctive reaction which is guided by the structure of the molecular crystal. It highlights the fact that very inert C-H can be activated by high pressure, even at room temperature and without a catalyst.« less

  3. The states of carbon and nitrogen atoms after photodissociation of CN, CH, CH(+), C2, C3, and CO in comets

    SciTech Connect

    Singh, P.D.; De almeida, A.A.; Huebner, W.F. Southwest Research Institute, San Antonio, TX )

    1991-03-01

    The photodissociation of carbon compounds by solar UV radiation at a heliocentric distance of 1 AU is examined, comparing published observational data with the predictions of theoretical models and results from laboratory experiments. It is shown that species other than CO, including CN, CH, CH(+), C2, and C3, can contribute to the observed brightness of the VUV lines of C I (156.1, 165.7, and 193.1 nm) and C II (133.5 nm) in comet comae. CN photodissociation is also found to produce metastable 2D0 and 2P0 N I atoms, possibly leading (at heliocentric distances less than 0.25 AU) to 143.9-nm emission via resonance fluorescence. 37 refs.

  4. Intermolecular interactions involving C-H bonds, 3, Structure and energetics of the interaction between CH{sub 4} and CN{sup {minus}}

    SciTech Connect

    Novoa, J.J.; Whangbo, Myung-Hwan; Williams, J.M.

    1991-12-31

    On the basis of SCF and single reference MP2 calculations, the full potential energy surface of the interaction between CH{sub 4} and CN{sup {minus}} was studied using extended basis sets of up to near Hartree-Fock limit quality. Colinear arrangements C-N{sup {minus}}{hor_ellipsis}H-CH{sub 3} and N-C{sup {minus}}{hor_ellipsis}H-CH{sub 3} are found to be the only two energy minima. The binding energies of these two structures are calculated to be 2.5 and 2.1 kcal/mol, respectively, at the MP2 level. The full vibrational analyses of two structures show a red shift of about 30 cm{sup {minus}1} for the v{sub s} C-H stretching.

  5. BG Capital | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    BG Capital Jump to: navigation, search Name: BG-Capital Place: Spain Zip: 8860 Product: BG-capital designs, installs and invests in PV medium scale (100-500kW) systems,...

  6. Solar BG | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    BG - 1784 Sector: Wind energy Product: Bulgarian based company investing into hybrid wind-PV plants. References: Solar BG1 This article is a stub. You can help OpenEI by...

  7. CH

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Toluene is readily identified on the HOPG basal surface after the nonresonant sum frequency generation (SFG) signal is readily suppressed using time-delay methods enabled by femtosecond laser pulses. The signature CH 3 vibrational modes of toluene are resolved as exemplified by the black trace above. The molecular orientation of toluene from the surface normal is easily determined at the HOPG surface by employing the Polarization Null Angle Technique to triangulate position of the C3v symmetric

  8. The initial vibrational level distribution and relaxation of HCN[{tilde {ital X}}{sup 1}{Sigma}{sup +}({ital v}{sub 1},0,{ital v}{sub 3})] in the CN({ital X}{sup 2}{Sigma}{sup +})+CH{sub 4}{r_arrow}HCN+CH{sub 3} reaction system

    SciTech Connect

    Bethardy, G.A.; Northrup, F.J.; Macdonald, R.G.

    1996-09-01

    The reaction of the cyano radical (CN) with methane was studied by time-resolved infrared absorption spectroscopy by monitoring individual rovibrational states of the HCN and CH{sub 3} products. The initial vibrational level distribution of the bendless vibrational levels of HCN({ital v}{sub 1},0,{ital v}{sub 3}) was determined by plotting the time dependence of the fractional population of a vibrational level and extrapolating these curves to the origin of time. About 20{percent} of the HCN products were observed to be initially produced in the HCN({ital v}{sub 1},0,{ital v}{sub 3}) vibrational levels, with {ital v}{sub 1} and {ital v}{sub 3}=0,1,2. The CN radical was created by laser photolysis of three different precursors. Each photolyte provided a different initial vibrational level distribution of CN; however, similar initial HCN({ital v}{sub 1},0,{ital v}{sub 3}) vibrational level distributions were obtained independent of the CN radical precursor. This may indicate that the CN radical does not act as a spectator bond during the course of a reactive encounter for this system. The time dependence of the CH{sub 3} (000{sup 0}0) ground state was also followed using time-resolved infrared absorption spectroscopy. Preliminary data indicates that a large fraction, if not all, the CH{sub 3} radicals are produced in their ground state in the title reaction. {copyright} {ital 1996 American Institute of Physics.}

  9. Biomass Gas Electric LLC BG E | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Gas Electric LLC BG E Jump to: navigation, search Name: Biomass Gas & Electric LLC (BG&E) Place: Norcross, Georgia Zip: 30092 Sector: Biomass Product: Project developer...

  10. Production of carrier-free H.sup.11 CN

    DOEpatents

    Christman, David R.; Finn, Ronald D.; Wolf, Alfred P.

    1978-01-01

    A method of synthesizing H.sup.11 CN involving the proton irradiation of N.sub.2 + H.sub.2 to produce a mixture of .sup.11 CH.sub.4 and NH.sub.3 followed by the reaction of .sup.11 CH.sub.4 and NH.sub.3 to produce H.sup.11 CN and the separation of carrier free H.sup.11 CN.

  11. BG/Q Performance Counters | Argonne Leadership Computing Facility

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Performance Tools & APIs Tuning MPI on BG/Q Tuning and Analysis Utilities (TAU) HPCToolkit HPCTW mpiP gprof Profiling Tools Darshan PAPI BG/Q Performance Counters BGPM Openspeedshop Scalasca BG/Q DGEMM Performance Automatic Performance Collection (AutoPerf) Software & Libraries IBM References Cooley Policies Documentation Feedback Please provide feedback to help guide us as we continue to build documentation for our new computing resource. [Feedback Form] BG/Q Performance Counters The

  12. SF6432-CN

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... prior to any attempts to enter a government site as shown ... premises are subject to search. (e) Contractor shall ... Control : SF 6432-CN Title: Standard Terms and Conditions ...

  13. SF6432-CN Construction

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... prior to any attempts to enter a government site as shown ... SF 6432-CN Title: Standard Terms and Conditions for ... premises are subject to search. (e) Contractor will ...

  14. BG/Q Drivers Status | Argonne Leadership Computing Facility

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Blue Gene/Q Versus Blue Gene/P BG/Q Drivers Status Machine Overview Machine Partitions Torus Network Data Storage & File Systems Compiling & Linking Queueing & Running Jobs Data Transfer Debugging & Profiling Performance Tools & APIs Software & Libraries IBM References Cooley Policies Documentation Feedback Please provide feedback to help guide us as we continue to build documentation for our new computing resource. [Feedback Form] BG/Q Drivers Status The status of

  15. BG/Q File Systems | Argonne Leadership Computing Facility

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    BG/Q File Systems Disk Quota Using HPSS Compiling & Linking Queueing & Running Jobs Data Transfer Debugging & Profiling Performance Tools & APIs Software & Libraries IBM References Cooley Policies Documentation Feedback Please provide feedback to help guide us as we continue to build documentation for our new computing resource. [Feedback Form] BG/Q File Systems Vesta and Mira have discrete file systems, with two main user file systems for each machine: home and

  16. CnLrJGD

    Office of Legacy Management (LM)

    l&o-1760 CnLrJGD 8CURCEN4%4UALLfCE8SE Licenee Bo. c-3862 tnted: J. T. Baker Chemical Compfuq Phillipsburg, New Jersey Attention: Mr. Joseph L. MetcenQrf Osntlewn: Rvsunnt to the...

  17. SF6432-CN

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Department Release Date: 11/17/15 Page 1 of 28 Printed copies of this document are uncontrolled. Retrieve latest version electronically. SANDIA CORPORATION SF 6432-CN (11/2015) Section II STANDARD TERMS AND CONDITIONS FOR FIRM-FIXED PRICE COMMERCIAL CONSTRUCTION CONTRACTS THE FOLLOWING CLAUSES APPLY TO THIS CONTRACT AS INDICATED UNLESS SPECIFICALLY DELETED, OR EXCEPT TO THE EXTENT THEY ARE SPECIFICALLY SUPPLEMENTED OR AMENDED IN WRITING IN THE COVER PAGE OR SECTION I. (CTRL+CLICK ON A LINK BELOW

  18. SF6432-CN

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    CN (04/2015) Section II STANDARD TERMS AND CONDITIONS FOR FIRM-FIXED PRICE COMMERCIAL CONSTRUCTION CONTRACTS THE FOLLOWING CLAUSES APPLY TO THIS CONTRACT AS INDICATED UNLESS SPECIFICALLY DELETED, OR EXCEPT TO THE EXTENT THEY ARE SPECIFICALLY SUPPLEMENTED OR AMENDED IN WRITING IN THE COVER PAGE OR SECTION I. (CTRL+CLICK ON A LINK BELOW TO ADVANCE DIRECTLY TO THAT SECTION) ACCEPTANCE OF TERMS AND CONDITIONS (Ts&Cs) APPLICABLE LAW ASSIGNMENT AUTHORIZED DISTRIBUTORS BANKRUPTCY CANCELLATION OR

  19. SF6432-CN Construction

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    7/31/13 Page 1 of 31 Printed copies of this document are uncontrolled. Retrieve latest version electronically. SANDIA CORPORATION SF 6432-CN (07/2013) Section II STANDARD TERMS AND CONDITIONS FOR FIRM-FIXED PRICE COMMERCIAL CONSTRUCTION CONTRACTS THE FOLLOWING CLAUSES APPLY TO THIS CONTRACT AS INDICATED UNLESS SPECIFICALLY DELETED, OR EXCEPT TO THE EXTENT THEY ARE SPECIFICALLY SUPPLEMENTED OR AMENDED IN WRITING IN THE COVER PAGE OR SECTION I. (CTRL+CLICK ON A LINK BELOW TO ADVANCE DIRECTLY TO

  20. CN Solar Co Ltd | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    CN Solar Co Ltd Jump to: navigation, search Name: CN Solar Co Ltd Place: Sangju, North Gyeongsang, Korea (Republic) Sector: Solar Product: Korean solar project developer....

  1. Cn

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... But their yields strongly depend on predicted nuclear data ... and have a smaller equilibrium R peak , shown as ... of tracks in olivine for uranium nuclei before their ...

  2. Example Program and Makefile for BG/Q | Argonne Leadership Computing

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Facility Overview of How to Compile and Link Example Program and Makefile for BG/Q How to Manage Threading bgclang Compiler Compiling and Linking FAQ Queueing & Running Jobs Data Transfer Debugging & Profiling Performance Tools & APIs Software & Libraries IBM References Cooley Policies Documentation Feedback Please provide feedback to help guide us as we continue to build documentation for our new computing resource. [Feedback Form] Example Program and Makefile for BG/Q

  3. Reactions of the CN Radical with Benzene and Toluene: Product Detection and Low-Temperature Kinetics

    SciTech Connect

    Trevitt, Adam J.; Goulay, Fabien; Taatjes, Craig A.; Osborn, David L.; Leone, Stephen R.

    2009-12-23

    Low temperature rate coefficients are measured for the CN + benzene and CN + toluene reactions using the pulsed Laval nozzle expansion technique coupled with laser-induced fluorescence detection. The CN + benzene reaction rate coefficient at 105, 165 and 295 K is found to be relatively constant over this temperature range, 3.9 - 4.9 x 10-10 cm3 molecule-1 s-1. These rapid kinetics, along with the observed negligible temperature dependence, are consistent with a barrierless reaction entrance channel and reaction efficiencies approaching unity. The CN + toluene reaction is measured to have a slower rate coefficient of 1.3 x 10-10 cm3 molecule-1 s-1 at 105 K. At room temperature, non-exponential decay profiles are observed for this reaction that may suggest significant back-dissociation of intermediate complexes. In separate experiments, the products of these reactions are probed at room temperature using synchrotron VUV photoionization mass spectrometry. For CN + benzene, cyanobenzene (C6H5CN) is the only product recorded with no detectable evidence for a C6H5 + HCN product channel. In the case of CN + toluene, cyanotoluene (NCC6H4CH3) constitutes the only detected product. It is not possible to differentiate among the ortho, meta and para isomers of cyanotoluene because of their similar ionization energies and the ~;; 40 meV photon energy resolution of the experiment. There is no significant detection of benzyl radicals (C6H5CH2) that would suggest a H-abstraction or a HCN elimination channel is prominent at these conditions. As both reactions are measured to be rapid at 105 K, appearing to have barrierless entrance channels, it follows that they will proceed efficiently at the temperatures of Saturn?s moon Titan (~;;100 K) and are also likely to proceed at the temperature of interstellar clouds (10-20 K).

  4. Characterization of BG28 and KG3 filter glass for Drive Diagnostic Attenuators

    SciTech Connect

    Page, R H; Weiland, T; Folta, J

    2007-11-30

    BG28 and KG3 filter glasses were tested for use as attenuators in the NIF drive diagnostic (DrD) systems. Tests were performed in the Optical Sciences Laser facility with a 351 nm, 2-step, 3-nsec pulse at fluences ranging up to {approx} 1 J/cm{sup 2}. Single-shot measurements showed no solarization when the samples were allowed to relax for a week after exposure. KG3 filters exhibited no luminescence and no transient pulse distortion. BG28 filters luminesced appreciably and imposed a 'droop' (similar to 'square-pulse distortion') on the signals. The droop parameter is estimated at 0.50 {+-} 0.11 cm{sup 2}/J. Droop is explained in terms of known copper-doped-glass spectroscopy and kinetics (buildup of triplet-state populations, with excited-state absorption). Simulation of the distortion ({approx}1.6%) expected on a 1.8 MJ Haan pulse led to a minor redesign of the Drive Diagnostic with reduced fluence on the BG28 filters to reduce the droop distortion to 0.5%.

  5. Job Scheduling Policy for BG/Q Systems | Argonne Leadership Computing

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Facility Policy for BG/Q Systems Contents Mira Job Scheduling Mira Queues User Interface Backfill Queue INCITE/ALCC Overburn Policy Big Run Monday Cetus Job Scheduling Vesta Job Scheduling General Scheduling Guidelines System Maintenance Day Jobs on Hold Reservations Back to top Mira Job Scheduling queue layout Back to top Mira Queues User Queue Queue Nodes Wall-clock Time (hours) Maximum Running per User Maximum Queued Per User prod prod-short 512 - 4096 0 - ≤6 5 20 prod-long 512 - 4096

  6. Queuing and Running on BG/Q Systems FAQ | Argonne Leadership Computing

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Facility Queuing and Running on BG/Q Systems FAQ Contents Is there a limit on stack size? My job had empty stdout, and the stderr looks like it died immediately after it started. What happened? Where can I find the details of a job submission? Back to top Is there a limit on stack size? There is no strict limit on the stack size. The stack and heap grow towards each other until a collision occurs. If your job terminates with an error like this: ***FAULT Encountered unhandled signal

  7. SF6432-CN (02-02-12) Construction

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... Contractor shall submit a claim for and enter into good ... SF 6432-CN Title: Standard Terms and Conditions for ... premises are subject to search. (e) Contractor will ...

  8. CH Packaging Operations Manual

    SciTech Connect

    Washington TRU Solutions LLC

    2003-06-26

    Introduction - This procedure provides instructions for assembling the following CH packaging payload: -Drum payload assembly -Standard Waste Box (SWB) assembly -Ten-Drum Overpack (TDOP).

  9. Identification of a potential superhard compound ReCN

    SciTech Connect

    Fan, Xiaofeng; Li, M. M.; Singh, David J.; Jiang, Qing; Zheng, W. T.

    2015-01-24

    Here, we identify a new ternary compound, ReCN and characterize its properties including structural stability and indicators of hardness using first principles calculations. Furthermore, we find that there are two stable structures with space groups P63mc (HI) and P3m1 (HII), in which there are no C–C and N–N bonds. Both structures, H1 and III are elastically and dynamically stable. The electronic structures show that ReCN is a semiconductor, although the parent compounds, ReC2 and ReN2 are both metallic. ReCN is found to possess the outstanding mechanical properties with the large bulk modulus, shear modulus and excellent ideal strengths. Additionally, ReCN may perhaps be synthesized relatively easily because it becomes thermodynamic stable with respect to decomposition at very low pressures.

  10. Spectroscopic characterization of rovibrational temperatures in atmospheric pressure He/CH{sub 4} plasmas

    SciTech Connect

    Moon, Se Youn; Kim, D. B.; Gweon, B.; Choe, W.

    2008-10-15

    Atmospheric pressure of helium (He) and methane (CH{sub 4}) mixture discharge characteristics are investigated using emission spectroscopic methods. Plasmas are produced in a radio frequency capacitively coupled device at atmospheric pressure in the ambient air. Without the CH{sub 4} gas introduced in the plasma, the emission spectrum exhibits typical helium discharge characteristics showing helium atomic lines with nitrogen molecular bands and oxygen atomic lines resulting from air impurities. Addition of a small amount (<1%) of CH{sub 4} to the supplied He results in the emission of CN (B{sup 2}{sigma}{sup +}-X{sup 2}{sigma}{sup +}: violet system) and CH (A{sup 2}{delta}-X{sup 2} product : 430 nm system) molecular bands. Analyzing the CN and CH diatomic molecular emission spectra, the vibrational temperature (T{sub vib}) and rotational temperature (T{sub rot}) are simultaneously obtained. As input power levels are raised from 20 W to 200 W, T{sub vib} and T{sub rot} are increased from 4230 K to 6310 K and from 340 K to 500 K, respectively. On the contrary, increasing the CH{sub 4} amount brings about the decrease of both temperatures because CH{sub 4} is harder to ionize than He. The emission intensities of CN and CH radicals, which are important in plasma processing, are also changed along with the temperature variation. From the results, the atmospheric pressure plasma shows strong nonequilibrium discharge properties, which may be effectively utilized for thermal damage free material treatments.

  11. CH Packaging Operations Manual

    SciTech Connect

    Washington TRU Solutions LLC

    2005-06-13

    This procedure provides instructions for assembling the CH Packaging Drum payload assembly, Standard Waste Box (SWB) assembly, Abnormal Operations and ICV and OCV Preshipment Leakage Rate Tests on the packaging seals, using a nondestructive Helium (He) Leak Test.

  12. FBP-ER-RIFS-BG-PLN-0036 Rev. 6 1 DOE/PPPO/03-0383&D4

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    BG-PLN-0036 Rev. 6 1 DOE/PPPO/03-0383&D4 Aerial photo of the Portsmouth Gaseous Diffusion Plant, showing the approximate 1,000-acre industrialized area within Perimeter Road PUBLIC COMMENT PERIOD NOVEMBER 12, 2014 TO JANUARY 10, 2015 HOW YOU CAN PARTICIPATE Read this Proposed Plan and review related documents in the Administrative Record. Comment on this Proposed Plan by mail, email, phone, or fax to: Ms. Kristi Wiehle Department of Energy P.O. Box 370 Piketon, Ohio 45661 Email:

  13. Identification of a potential superhard compound ReCN

    DOE PAGES [OSTI]

    Fan, Xiaofeng; Li, M. M.; Singh, David J.; Jiang, Qing; Zheng, W. T.

    2015-01-24

    Here, we identify a new ternary compound, ReCN and characterize its properties including structural stability and indicators of hardness using first principles calculations. Furthermore, we find that there are two stable structures with space groups P63mc (HI) and P3m1 (HII), in which there are no C–C and N–N bonds. Both structures, H1 and III are elastically and dynamically stable. The electronic structures show that ReCN is a semiconductor, although the parent compounds, ReC2 and ReN2 are both metallic. ReCN is found to possess the outstanding mechanical properties with the large bulk modulus, shear modulus and excellent ideal strengths. Additionally, ReCNmore » may perhaps be synthesized relatively easily because it becomes thermodynamic stable with respect to decomposition at very low pressures.« less

  14. Synthesis and coordination chemistry of the first water-soluble dithio-bis(phosphine) ligands [(HOH{sub 2}C){sub 2}P(CH{sub 2}){sub 2}S-X-S(CH{sub 2}){sub 2}P(CH{sub 2}OH){sub 2}] (X = (CH{sub 2}){sub 3} or C{sub 6}H{sub 4}). X-ray crystal structure of [Pd(HOH{sub 2}C){sub 2}P(CH{sub 2}){sub 2}S(CH{sub 2}){sub 3}S(CH{sub 2}){sub 2}P(CH{sub 2}OH){sub 2}](Cl){sub 2}

    SciTech Connect

    Smith, C.J.; Reddy, V.S.; Karra, S.R.

    1997-04-23

    The thioether-functionalized, water-soluble, bis(phosphines) (HOH{sub 2}C){sub 2}PCH{sub 2}CH{sub 2}S(CH{sub 2}){sub 3}SCH{sub 2}CH{sub 2}P(CH{sub 2}OH){sub 2} (9) and C{sub 6}H{sub 4}(1,2-SCH{sub 2}CH{sub 2}P(CH{sub 2}OH){sub 2}){sub 2}(10) were synthesized in near quantitative yields by the formylation of the appropriate phosphine hydrides in the presence of formaldehyde in ethanol. The reactions of 9 and 10 with Pt(COD)Cl{sub 2} an Pd(C{sub 6}H{sub 5}CN){sub 2}Cl{sub 2} in biphasic media (aqueous/organic) produced the water-soluble Pt(II) and Pd(II) complexes [Pt(HOH{sub 2}C){sub 2}P(CH{sub 2}){sub 2}S(CH{sub 2}){sub 3}S(CH{sub 2}){sub 2}P(CH{sub 2}OH){sub 2}](Cl){sub 2} (11), [Pd(HOH{sub 2}C){sub 2}P(CH{sub 2}){sub 2}S(CH{sub 2}){sub 3}S(CH{sub 2}){sub 2{minus}}P(CH{sub 2}OH){sub 2}](Cl){sub 2} (12), [Pt((C{sub 6}H{sub 4})(1,2-S(CH{sub 2}){sub 2}P(CH{sub 2}OH){sub 2}){sub 2})](Cl){sub 2} (13), and [Pd((C{sub 6}H{sub 4})(1,2-S(CH{sub 2}){sub 2}P(CH{sub 2}OH){sub 2}){sub 2})](Cl){sub 2} (14) in near quantitative yields. The X-ray crystal structure of 12 confirms a square-planar Pd(II) structure for this new generation of water-soluble transition metal complexes. All of the complexes were characterized by MS, H, C, and P NMR spectroscopy. X-ray data for 12: triclinic, P1, a = 9.9761(6) {angstrom}, b = 10.2049(7) {angstrom}, c = 11.6954(7) {angstrom}, a = 67.730(10){degrees}, {beta} = 69.943(10){degrees}, {gamma} = 79.828(10){degrees}, Z = 2, R = 0.0307 (R{sub w} = 0.0797).

  15. SF6432-CN (02-02-12) Construction

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Fixed Price Commercial Construction Contracts Owner: Procurement Policy & Quality Dept Release Date: 02/01/12 Page 1 of 27 Printed copies of this document are uncontrolled. Retrieve latest version electronically. SANDIA CORPORATION SF 6432-CN (02/01/12) Section II STANDARD TERMS AND CONDITIONS FOR FIRM-FIXED PRICE COMMERCIAL CONSTRUCTION CONTRACTS THE FOLLOWING CLAUSES APPLY TO THIS CONTRACT AS INDICATED UNLESS SPECIFICALLY DELETED, OR EXCEPT TO THE EXTENT THEY ARE SPECIFICALLY SUPPLEMENTED

  16. CH-TRUCON Rev. 21, January 2008

    Office of Environmental Management (EM)

    DOEWIPP 01-3194 Rev. 21 CH-TRU WASTE CONTENT CODES (CH-TRUCON) Revision 21 January 2008 ... 01-3194 2 DOEWIPP 01-3194 Rev. 21 CH-TRU WASTE CONTENT CODES (CH-TRUCON) Revision 21 ...

  17. Compositional depth profiling of TaCN thin films

    SciTech Connect

    Adelmann, Christoph; Conard, Thierry; Franquet, Alexis; Brijs, Bert; Munnik, Frans; Burgess, Simon; Witters, Thomas; Meersschaut, Johan; Kittl, Jorge A.; Vandervorst, Wilfried; Van Elshocht, Sven

    2012-07-15

    The composition profiling of thin TaCN films was studied. For the composition profile determination using x-ray photoemission spectrometry (XPS) in combination with Ar sputtering, preferential sputtering effects of N with respect to Ta and C were found to lead to inaccurate elemental concentrations. Sputter yield calculations for the given experimental conditions allowed for the correction of a part of the error, leading to fair accuracy by reference-free measurements. Further improvement of the accuracy was demonstrated by the calibration of the XPS compositions against elastic recoil detection analysis (ERDA) results. For Auger electron spectrometry (AES) in combination with Ar sputtering, accurate results required the calibration against ERDA. Both XPS and AES allowed for a reliable and accurate determination of the compositional profiles of TaCN-based thin films after calibration. Time-of-flight secondary-ion mass spectrometry was also used to assess the composition of the TaCN films. However, the analysis was hampered by large matrix effects due to small unintentional oxygen contents in the films. Energy-dispersive x-ray spectrometry is also discussed, and it is shown that an accurate reference-free measurement of the average film concentration can be achieved.

  18. EA-257-D Emera Energy Svcs (CN).pdf

    Energy Saver

    57-D Emera Energy Services, Inc. EA-257-D Emera Energy Services, Inc. Order authorizing EES to export electric energy to Canada. EA-257-D Emera Energy Svcs (CN).pdf (1.07 MB) More Documents & Publications EA-257-D Emera Energy Services, Inc. Application to Export Electric Energy OE Docket No. EA-257-D Emera Energy Services, Inc. Application to Export Electric Energy OE Docket No. EA-257-D Emera Energy Services, Inc.: Federal Register Notice, Volume 79, No. 43 - March 5, 2014

  19. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2004-10-01

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  20. CH-TRU Waste Content Codes (CH TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2004-12-01

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  1. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2005-03-15

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  2. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2005-01-15

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codesand corresponding shipping categories for "Controlled Shipments

  3. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2005-01-30

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  4. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2006-06-20

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  5. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2006-12-20

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  6. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2005-06-20

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  7. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2007-09-20

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  8. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2005-05-01

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  9. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2006-01-18

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  10. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2007-02-15

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  11. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2005-08-15

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  12. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2005-12-15

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  13. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2007-08-15

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  14. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2005-11-20

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  15. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2006-08-15

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  16. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2007-06-15

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  17. CH-TRU Waste Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2006-09-15

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  18. CH-TRU Content Codes (CH-TRUCON)

    SciTech Connect

    Washington TRU Solutions LLC

    2005-10-15

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  19. NOPR CH2M | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    CH2M NOPR CH2M NOPR CH2M (62.16 KB) More Documents & Publications NOPR NEI NEI Statement DOE Workshop 02 20 FINAL NOPR CIGNL

  20. Ion imaging study of reaction dynamics in the N{sup +}+ CH{sub 4} system

    SciTech Connect

    Pei, Linsen; Farrar, James M.

    2012-10-21

    The velocity map ion imaging method is applied to the ion-molecule reactions of N{sup +} with CH{sub 4}. The velocity space images are collected at collision energies of 0.5 and 1.8 eV, providing both product kinetic energy and angular distributions for the reaction products CH{sub 4}{sup +}, CH{sub 3}{sup +}, and HCNH{sup +}. The charge transfer process is energy resonant and occurs by long-range electron transfer that results in minimal deflection of the products. The formation of the most abundant product, CH{sub 3}{sup +}, proceeds by dissociative charge transfer rather than hydride transfer, as reported in earlier publications. The formation of HCNH{sup +} by C-N bond formation appears to proceed by two different routes. The triplet state intermediates CH{sub 3}NH{sup +} and CH{sub 2}NH{sub 2}{sup +} that are formed as N{sup +}({sup 3}P) approaches CH{sub 4} may undergo sequential loss of two hydrogen atoms to form ground state HCNH{sup +} products on a spin-allowed pathway. However, the kinetic energy distributions for formation of HCNH{sup +} extend past the thermochemical limit to form HCNH{sup +}+ 2H, implying that HCNH{sup +} may also be formed in concert with molecular hydrogen, and requiring that intersystem crossing to the singlet manifold must occur in a significant ({approx}25%) fraction of reactive collisions. We also report GAUSSIAN G2 calculations of the energies and structures of important singlet and triplet [CNH{sub 4}{sup +}] complexes that serve as precursors to product formation.

  1. Photodissociation and photoisomerization dynamics of CH{sub 2}=CHCHO in solution

    SciTech Connect

    Wu Weiqiang; Yang Chunfan; Zhao Hongmei; Liu Kunhui; Su Hongmei

    2010-03-28

    By means of time-resolved Fourier transform infrared absorption spectroscopy, we have investigated the 193 nm photodissociation and photoisomerization dynamics of the prototype molecule of {alpha},{beta}-enones, acrolein (CH{sub 2}=CHCHO) in CH{sub 3}CN solution. The primary photolysis channels and absolute branching ratios are determined. The most probable reaction mechanisms are clarified by control experiments monitoring the product yields varied with the triplet quencher addition. The predominant channel is the 1,3-H migration yielding the rearrangement product CH{sub 3}CH=C=O with a branching ratio of 0.78 and the less important channel is the {alpha} cleavage of C-H bond yielding radical fragments CH{sub 2}=CHCO+H with a branching ratio of only 0.12. The 1,3-H migration is strongly suggested to correlate with the triplet {sup 3}({pi}{pi}{sup *}) state rather than the ground S{sub 0} state and the {alpha} cleavage of C-H bond is more likely to proceed in the singlet S{sub 1} {sup 1}(n{pi}{sup *}) state. From the solution experiments we have not only acquired clues clarifying the previous controversial mechanisms, but also explored different photochemistry in solution. Compared to the gas phase photolysis which is dominated by photodissociation channels, the most important channel in solution is the photoisomerization of 1,3-H migration. The reason leading to the different photochemistry in solution is further ascribed to the solvent cage effect.

  2. CH-TRUCON Rev. 21, January 2008

    Office of Environmental Management (EM)

    DOE/WIPP 01-3194 Rev. 21 CH-TRU WASTE CONTENT CODES (CH-TRUCON) Revision 21 January 2008 This document supercedes DOE/WIPP 01-3194, Revision 20 CH-TRUCON, Rev. 21, January 2008 DOE/WIPP 01-3194 2 DOE/WIPP 01-3194 Rev. 21 CH-TRU WASTE CONTENT CODES (CH-TRUCON) Revision 21 January 2008 Approved by: [Signature on File] Date:____________ D. Casey Gadbury, National TRU Program Director CH-TRUCON, Rev. 21, January 2008 DOE/WIPP 01-3194 3 This document has been submitted as required to: Office of

  3. CN ANOMALIES IN THE HALO SYSTEM AND THE ORIGIN OF GLOBULAR CLUSTERS IN THE MILKY WAY

    SciTech Connect

    Carollo, Daniela; Martell, Sarah L.; Beers, Timothy C.; Freeman, Ken C. E-mail: smartell@aao.gov.au E-mail: kcf@mso.anu.edu.au

    2013-06-01

    We explore the kinematics and orbital properties of a sample of red giants in the halo system of the Milky Way that are thought to have formed in globular clusters based on their anomalously strong UV/blue CN bands. The orbital parameters of the CN-strong halo stars are compared to those of the inner- and outer-halo populations as described by Carollo et al., and to the orbital parameters of globular clusters with well-studied Galactic orbits. The CN-strong field stars and the globular clusters both exhibit kinematics and orbital properties similar to the inner-halo population, indicating that stripped or destroyed globular clusters could be a significant source of inner-halo field stars, and suggesting that both the CN-strong stars and the majority of globular clusters are primarily associated with this population.

  4. Study on re-sputtering during CN{sub x} film deposition through spectroscopic diagnostics of plasma

    SciTech Connect

    Liang, Peipei; Yang, Xu; Li, Hui; Cai, Hua; Sun, Jian; Xu, Ning; Wu, Jiada

    2015-10-15

    A nitrogen-carbon plasma was generated during the deposition of carbon nitride (CN{sub x}) thin films by pulsed laser ablation of a graphite target in a discharge nitrogen plasma, and the optical emission of the generated nitrogen-carbon plasma was measured for the diagnostics of the plasma and the characterization of the process of CN{sub x} film deposition. The nitrogen-carbon plasma was recognized to contain various species including nitrogen molecules and molecular ions excited in the ambient N{sub 2} gas, carbon atoms and atomic ions ablated from the graphite target and CN radicals. The temporal evolution and spatial distribution of the CN emission and their dependence on the substrate bias voltage show two groups of CN radicals flying in opposite directions. One represents the CN radicals formed as the products of the reactions occurring in the nitrogen-carbon plasma, revealing the reactive deposition of CN{sub x} film due to the reactive expansion of the ablation carbon plasma in the discharge nitrogen plasma and the effective formation of gaseous CN radicals as precursors for CN{sub x} film growth. The other one represents the CN radicals re-sputtered from the growing CN{sub x} film by energetic plasma species, evidencing the re-sputtering of the growing film accompanying film growth. And, the re-sputtering presents ion-induced sputtering features.

  5. K 3 Fe(CN) 6 under External Pressure: Dimerization of CN – Coupled with Electron Transfer to Fe(III)

    DOE PAGES [OSTI]

    Li, Kuo; Zheng, Haiyan; Wang, Lijuan; Tulk, Christopher A.; Molaison, Jamie J.; Feygenson, Mikhail; Yang, Wenge; Guthrie, Malcolm; Mao, Hokwang

    2015-09-14

    The addition polymerization of charged monomers like C≡C2– and C≡N– is scarcely seen at ambient conditions but can progress under external pressure with their conductivity significantly enhanced, which expands the research field of polymer science to inorganic salts. Moreover, the reaction pressures of transition metal cyanides like Prussian blue and K3Fe(CN)6 are much lower than that of alkali cyanides. To figure out the effect of the transition metal on the reaction, the crystal structure and electronic structure of K3Fe(CN)6 under external pressure are investigated by in situ neutron diffraction, in situ X-ray absorption fine structure (XAFS), and neutron pair distributionmore » functions (PDF) up to ~15 GPa. The cyanide anions react following a sequence of approaching–bonding–stabilizing. The Fe(III) brings the cyanides closer which makes the bonding progress at a low pressure (2–4 GPa). At ~8 GPa, an electron transfers from the CN to Fe(III), reduces the charge density on cyanide ions, and stabilizes the reaction product of cyanide. Finally, from this study we can conclude that bringing the monomers closer and reducing their charge density are two effective routes to decrease the reaction pressure, which is important for designing novel pressure induced conductor and excellent electrode materials.« less

  6. PROBING THE GASEOUS DISK OF T Tau N WITH CN 5-4 LINES

    SciTech Connect

    Podio, L.; Codella, C.; Kamp, I.; Meijerink, R.; Spaans, M.; Nisini, B.; Aresu, G.; Brittain, S.; Cabrit, S.; Dougados, C.; Thi, W.-F.; Sandell, G.; White, G. J.; Woitke, P.

    2014-03-10

    We present spectrally resolved observations of the young multiple system T Tau in atomic and molecular lines obtained with the Heterodyne Instrument for the Far Infrared on board Herschel. While CO, H{sub 2}O, [C II], and SO lines trace the envelope and the outflowing gas up to velocities of 33 km s{sup –1} with respect to systemic, the CN 5-4 hyperfine structure lines at 566.7, 566.9 GHz show a narrow double-peaked profile centered at systemic velocity, consistent with an origin in the outer region of the compact disk of T Tau N. Disk modeling of the T Tau N disk with the thermo-chemical code ProDiMo produces CN line fluxes and profiles consistent with the observed ones and constrain the size of the gaseous disk (R{sub out}=110{sub −20}{sup +10} AU) and its inclination (i = 25°± 5°). The model indicates that the CN lines originate in a disk upper layer at 40-110 AU from the star, which is irradiated by the stellar UV field and heated up to temperatures of 50-700 K. With respect to previously observed CN 2-1 millimeter lines, the CN 5-4 lines appear to be less affected by envelope emission, due to their larger critical density and excitation temperature. Hence, high-J CN lines are a unique confusion-free tracer of embedded disks, such as the disk of T Tau N.

  7. CH Packaging Operations for High Wattage Waste

    SciTech Connect

    Washington TRU Solutions LLC

    2006-01-06

    This document provides instructions for assembling the following CH packaging payload: Drum payload assembly Standard Waste Box (SWB) assembly Ten-Drum Overpack (TDOP)

  8. CH-TRU Waste Content Codes

    SciTech Connect

    Washington TRU Solutions LLC

    2008-01-16

    The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 of the CH-TRU Payload Appendices. For shipments to WIPP from Los Alamos National Laboratory (LANL), Nevada Test Site, and Rocky Flats Environmental Technology Site, a 20-day shipping period is applicable. Table 2B provides a summary of approved content codes and corresponding shipping categories for "Close-Proximity Shipments" (20-day shipping period). For shipments implementing the controls specified in the CH-TRAMPAC and Appendix 3.6 of the CH-TRU Payload Appendices, a 10-day shipping period is applicable. Table 2C provides a summary of approved content codes and corresponding shipping categories for "Controlled Shipments

  9. Central Characterization Program (CCP) Contact-Handled (CH) TRU...

    Office of Environmental Management (EM)

    Contact-Handled (CH) TRU Waste Certification and Waste Information SystemWaste Data System (WWISWDS) Data Entry Central Characterization Program (CCP) Contact-Handled (CH) TRU...

  10. Independent Oversight Review, Hanford Site CH2M Hill Plateau...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    CH2M Hill Plateau Remediation Company - November 2012 Independent Oversight Review, Hanford Site CH2M Hill Plateau Remediation Company - November 2012 November 2012 Review of the...

  11. Newport News in Review, ch. 47, segment includes TEDF groundbreaking...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    https:www.jlab.orgnewsarticlesnewport-news-review-ch-47-segment-includes-tedf-groundbreaking-event Newport News in Review, ch. 47, segment includes TEDF groundbreaking event...

  12. Dynamics of CN+alkane reactions by crossed-beam dc slice imaging

    SciTech Connect

    Huang Cunshun; Li Wen; Estillore, Armando D.; Suits, Arthur G.

    2008-08-21

    The hydrogen atom abstraction reactions of CN (X {sup 2}{sigma}{sup +}) with alkanes have been studied using the crossed molecular beam technique with dc slice ion imaging at collision energies of 7.5 and 10.8 kcal/mol. The product alkyl radical images were obtained via single photon ionization at 157 nm for the reactions of CN (X {sup 2}{sigma}{sup +}) with n-butane, n-pentane, n-hexane, and cyclohexane. From analysis of the images, we obtained the center-of-mass frame product angular distributions and translational energy distributions directly. The results indicate that the products are largely backscattered and that most of the available energy ({approx}80%-85%) goes to the internal energy of the products. The reaction dynamics is discussed in light of recent kinetics data, theoretical calculations, and results for related halogen and oxygen atom reactions.

  13. ARM - Datastreams - avhrr11ch4

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

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  1. DETECTION OF FeCN (X {sup 4}{Delta}{sub i} ) IN IRC+10216: A NEW INTERSTELLAR MOLECULE

    SciTech Connect

    Zack, L. N.; Halfen, D. T.; Ziurys, L. M.

    2011-06-01

    A new interstellar molecule, FeCN (X {sup 4}{Delta}{sub i} ), has been detected in the envelope of the carbon-rich asymptotic giant branch star, IRC+10216. This work is the first definitive detection of an iron-bearing molecule in the interstellar medium and is based on newly measured rest frequencies. Eight successive rotational transitions of this linear free radical in the lowest spin ladder, {Omega} = 7/2, were observed at 2 and 3 mm using the Arizona Radio Observatory (ARO) 12 m telescope. Three transitions appear as single, unblended features at the 1-2 mK level and exhibit characteristic IRC+10216 line profiles; one had previously been observed with the IRAM 30 m telescope. Two other transitions are partially blended, but exhibit distinct emission at the FeCN frequencies. The remaining transitions are either completely contaminated, or are too high in energy. Comparison of the ARO and IRAM data suggests a source size for FeCN of {approx}30'' in IRC+10216, indicating an outer shell distribution, as expected for a free radical. The column density derived for FeCN is N{sub tot} = 8.6 x 10{sup 11} cm{sup -2} with a rotational temperature of T{sub rot} = 21 K. The fractional abundance of this molecule is [FeCN]/[H{sub 2}] {approx} 2-7 x 10{sup -10}-comparable to that of MgCN and KCN in IRC+10216. FeCN is likely formed by gas-phase reactions of Fe{sup +} or neutral iron; the latter has a significant gas-phase abundance in the outer shell. The detection of FeCN is further evidence that metal cyanides/isocyanides dominate the chemistry of refractory elements in IRC+10216.

  2. CH2M HILL Plateau Remediation Company - Hanford Site

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Contracting CH2M HILL Plateau Remediation Company Contracting ORP Contracts and Procurements RL Contracts and Procurements CH2M HILL Plateau Remediation Company Mission Support Alliance Washington Closure Hanford HPM Corporation (HPMC) Wastren Advantage, Inc. Bechtel National, Inc. Washington River Protection Solutions CH2M HILL Plateau Remediation Company Email Email Page | Print Print Page | Text Increase Font Size Decrease Font Size CH2M CH2M HILL Plateau Remediation Company is the prime

  3. The evolution of microstructure and photoluminescence of SiCN films with annealing temperature

    SciTech Connect

    Du Xiwen; Fu Yang; Sun Jing; Yao Pei

    2006-05-01

    Silicon carbonitride (SiCN) films were deposited by radio-frequency magnetron sputtering and then annealed at different temperatures from 1100 to 1300 deg. C in hydrogen atmosphere. The as-deposited films and films annealed at 1100 deg. C did not show photoluminescence (PL), whereas strong PL peaks appeared at 355 and 469 nm after annealing at 1200 and 1300 deg. C. X-ray diffraction, transmission electron microscope, and Fourier transform infrared spectrometer results show that the enhancement of PL properties is due to the change of microstructure and composition.

  4. Anticancer effect of genistein on BG-1 ovarian cancer growth induced by 17 β-estradiol or bisphenol A via the suppression of the crosstalk between estrogen receptor alpha and insulin-like growth factor-1 receptor signaling pathways

    SciTech Connect

    Hwang, Kyung-A; Park, Min-Ah; Kang, Nam-Hee; Yi, Bo-Rim; Hyun, Sang-Hwan; Jeung, Eui-Bae; Choi, Kyung-Chul

    2013-11-01

    The interaction between estrogen receptor (ER) and insulin-like growth factor-1 receptor (IGF-1R) signaling pathway plays an important role in proliferation of and resistance to endocrine therapy to estrogen dependent cancers. Estrogen (E2) upregulates the expression of components of IGF-1 system and induces the downstream of mitogenic signaling cascades via phosphorylation of insulin receptor substrate-1 (IRS-1). In the present study, we evaluated the xenoestrogenic effect of bisphenol A (BPA) and antiproliferative activity of genistein (GEN) in accordance with the influence on this crosstalk. BPA was determined to affect this crosstalk by upregulating mRNA expressions of ERα and IGF-1R and inducing phosphorylation of IRS-1 and Akt in protein level in BG-1 ovarian cancer cells as E2 did. In the mouse model xenografted with BG-1 cells, BPA significantly increased a tumor burden of mice and expressions of ERα, pIRS-1, and cyclin D1 in tumor mass compared to vehicle, indicating that BPA induces ovarian cancer growth by promoting the crosstalk between ER and IGF-1R signals. On the other hand, GEN effectively reversed estrogenicity of BPA by reversing mRNA and protein expressions of ERα, IGF-1R, pIRS-1, and pAkt induced by BPA in cellular model and also significantly decreased tumor growth and in vivo expressions of ERα, pIRS-1, and pAkt in xenografted mouse model. Also, GEN was confirmed to have an antiproliferative effect by inducing apoptotic signaling cascades. Taken together, these results suggest that GEN effectively reversed the increased proliferation of BG-1 ovarian cancer by suppressing the crosstalk between ERα and IGF-1R signaling pathways upregulated by BPA or E2.

  5. Effect of antisymmetric CH stretching excitation on the dynamics of O({sup 1}D) + CH{sub 4} ? OH + CH{sub 3}

    SciTech Connect

    Pan, Huilin; Yang, Jiayue; Zhang, Dong; Shuai, Quan; Jiang, Bo [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023 (China)] [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023 (China); Dai, Dongxu; Wu, Guorong, E-mail: wugr@dicp.ac.cn, E-mail: xmyang@dicp.ac.cn; Yang, Xueming, E-mail: wugr@dicp.ac.cn, E-mail: xmyang@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023 (China) [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2014-04-21

    The effect of antisymmetric CH stretching excitation of CH{sub 4} on the dynamics and reactivity of the O({sup 1}D) + CH{sub 4} ? OH + CD{sub 3} reaction at the collision energy of 6.10 kcal/mol has been investigated using the crossed-beam and time-sliced velocity map imaging techniques. The antisymmetric CH stretching mode excited CH{sub 4} molecule was prepared by direct infrared excitation. From the measured images of the CH{sub 3} products with the infrared laser on and off, the product translational energy and angular distributions were derived for both the ground and vibrationally excited reactions. Experimental results show that the vibrational energy of the antisymmetric stretching excited CH{sub 4} reagent is channeled exclusively into the vibrational energy of the OH co-products and, hence, the OH products from the excited-state reaction are about one vibrational quantum hotter than those from the ground-state reaction, and the product angular distributions are barely affected by the vibrational excitation of the CH{sub 4} reagent. The reactivity was found to be suppressed by the antisymmetric stretching excitation of CH{sub 4} for all observed CH{sub 3} vibrational states. The degree of suppression is different for different CH{sub 3} vibrational states: the suppression is about 40%60% for the ground state and the umbrella mode excited CH{sub 3} products, while for the CH{sub 3} products with one quantum symmetric stretching mode excitation, the suppression is much less pronounced. In consequence, the vibrational state distribution of the CH{sub 3} product from the excited-state reaction is considerably different from that of the ground-state reaction.

  6. Enforcement Letter, CH2M Hill- October 4, 2004

    Energy.gov [DOE]

    Issued to CH2M Hill related to at a Lapse in Dosimetry Accreditation at the Separations Process Research Unit

  7. Concurrent Collections (CnC): A new approach to parallel programming

    ScienceCinema

    None

    2011-10-06

    A common approach in designing parallel languages is to provide some high level handles to manipulate the use of the parallel platform. This exposes some aspects of the target platform, for example, shared vs. distributed memory. It may expose some but not all types of parallelism, for example, data parallelism but not task parallelism. This approach must find a balance between the desire to provide a simple view for the domain expert and provide sufficient power for tuning. This is hard for any given architecture and harder if the language is to apply to a range of architectures. Either simplicity or power is lost. Instead of viewing the language design problem as one of providing the programmer with high level handles, we view the problem as one of designing an interface. On one side of this interface is the programmer (domain expert) who knows the application but needs no knowledge of any aspects of the platform. On the other side of the interface is the performance expert (programmer or program) who demands maximal flexibility for optimizing the mapping to a wide range of target platforms (parallel / serial, shared / distributed, homogeneous / heterogeneous, etc.) but needs no knowledge of the domain. Concurrent Collections (CnC) is based on this separation of concerns. The talk will present CnC and its benefits. About the speaker Kathleen Knobe has focused throughout her career on parallelism especially compiler technology, runtime system design and language design. She worked at Compass (aka Massachusetts Computer Associates) from 1980 to 1991 designing compilers for a wide range of parallel platforms for Thinking Machines, MasPar, Alliant, Numerix, and several government projects. In 1991 she decided to finish her education. After graduating from MIT in 1997, she joined Digital Equipment?s Cambridge Research Lab (CRL). She stayed through the DEC/Compaq/HP mergers and when CRL was acquired and absorbed by Intel. She currently works in the Software and

  8. Theoretical study of radiative electron attachment to CN, C{sub 2}H, and C{sub 4}H radicals

    SciTech Connect

    Douguet, Nicolas; Fonseca dos Santos, S.; Orel, Ann E.; Raoult, Maurice; Dulieu, Olivier

    2015-06-21

    A first-principle theoretical approach to study the process of radiative electron attachment is developed and applied to the negative molecular ions CN{sup −}, C{sub 4}H{sup −}, and C{sub 2}H{sup −}. Among these anions, the first two have already been observed in the interstellar space. Cross sections and rate coefficients for formation of these ions by direct radiative electron attachment to the corresponding neutral radicals are calculated. For the CN molecule, we also considered the indirect pathway, in which the electron is initially captured through non-Born-Oppenheimer coupling into a vibrationally resonant excited state of the anion, which then stabilizes by radiative decay. We have shown that the contribution of the indirect pathway to the formation of CN{sup −} is negligible in comparison to the direct mechanism. The obtained rate coefficients for the direct mechanism at 30 K are 7 × 10{sup −16} cm{sup 3}/s for CN{sup −}, 7 × 10{sup −17} cm{sup 3}/s for C{sub 2}H{sup −}, and 2 × 10{sup −16} cm{sup 3}/s for C{sub 4}H{sup −}. These rates weakly depend on temperature between 10 K and 100 K. The validity of our calculations is verified by comparing the present theoretical results with data from recent photodetachment experiments.

  9. Pressure-Induced Enhanced Magnetic Anisotropy in Mn(N(CN)2)2

    SciTech Connect

    Quintero, P. A.; Rajan, D.; Peprah, M. K.; Brinzari, T. V.; Fishman, Randy Scott; Talham, Daniel R.; Meisel, Mark W.

    2015-01-01

    Using DC and AC magnetometry, the pressure dependence of the magnetization of the threedimensional antiferromagnetic coordination polymer Mn(N(CN)2)2 was studied up to 12 kbar and down to 8 K. The magnetic transition temperature, Tc, increases dramatically with applied pressure (P), where a change from Tc(P = ambient) = 16:0 K to Tc(P = 12:1 kbar) = 23:5 K was observed. In addition, a marked difference in the magnetic behavior is observed above and below 7.1 kbar. Specifically, for P < 7:1 kbar, the differences between the field-cooled and zero-field-cooled (fc-zfc) magnetizations, the coercive field, and the remanent magnetization decrease with increasing pressure. However, for P > 7:1 kbar, the behavior is inverted. Additionally, for P > 8:6 kbar, minor hysteresis loops are observed. All of these effects are evidence of the increase of the superexchange interaction and the appearance of an enhanced exchange anisotropy with applied pressure.

  10. Gas-phase photodissociation of CH{sub 3}COCN at 308 nm by time-resolved Fourier-transform infrared emission spectroscopy

    SciTech Connect

    Yeh, Yu-Ying; Chao, Meng-Hsuan; Tsai, Po-Yu; Chang, Yuan-Bin; Tsai, Ming-Tsang; Lin, King-Chuen

    2012-01-28

    By using time-resolved Fourier-transform infrared emission spectroscopy, the fragments of HCN(v= 1, 2) and CO(v= 1-3) are detected in one-photon dissociation of acetyl cyanide (CH{sub 3}COCN) at 308 nm. The S{sub 1}(A'), {sup 1}(n{sub O}, {pi}*{sub CO}) state at 308 nm has a radiative lifetime of 0.46 {+-} 0.01 {mu}s, long enough to allow for Ar collisions that induce internal conversion and enhance the fragment yields. The rate constant of Ar collision-induced internal conversion is estimated to be (1-7) x 10{sup -12} cm{sup 3} molecule{sup -1} s{sup -1}. The measurements of O{sub 2} dependence exclude the production possibility of these fragments via intersystem crossing. The high-resolution spectra of HCN and CO are analyzed to determine the ro-vibrational energy deposition of 81 {+-} 7 and 32 {+-} 3 kJ/mol, respectively. With the aid of ab initio calculations, a two-body dissociation on the energetic ground state is favored leading to HCN + CH{sub 2}CO, in which the CH{sub 2}CO moiety may further undergo secondary dissociation to release CO. The production of CO{sub 2} in the reaction with O{sub 2} confirms existence of CH{sub 2} and a secondary reaction product of CO. The HNC fragment is identified but cannot be assigned, as restricted to a poor signal-to-noise ratio. Because of insufficient excitation energy at 308 nm, the CN and CH{sub 3} fragments that dominate the dissociation products at 193 nm are not detected.

  11. Ch. I, Report on Waunita Hot Springs Project, Gunnison County...

    OpenEI (Open Energy Information) [EERE & EIA]

    Report: Ch. I, Report on Waunita Hot Springs Project, Gunnison County, Colorado Author K. W. Nickerson and Associates Editor T. G. Zacharakis Published Colorado Geological...

  12. Voluntary Protection Program Onsite Review, CH2M HILL Plateau...

    Energy.gov [DOE] (indexed site)

    Programs Participants' Association (VPPPA) Presentation: Conducting your Annual VPP Self Assessment Voluntary Protection Program Onsite Review, CH2M HILL Analytical Technical...

  13. CH Packaging Operations for High Wattage Waste at LANL

    SciTech Connect

    Washington TRU Solutions LLC

    2005-04-04

    This procedure provides instructions for assembling the following CH packaging payload: Drum payload assembly Standard Waste Box (SWB) assembly Ten-Drum Overpack (TDOP).

  14. CH Packaging Operations for High Wattage Waste at LANL

    SciTech Connect

    Washington TRU Solutions LLC

    2005-04-13

    This procedure provides instructions for assembling the following CH packaging payload: Drum payload assembly Standard Waste Box (SWB) assembly Ten-Drum Overpack (TDOP).

  15. 2011 Annual Planning Summary for Chicago Operations Office (CH...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    2011 Annual Planning Summary for Chicago Operations Office (CH) The ongoing and projected Environmental Assessments and Environmental Impact Statements for 2011 and 2012 within ...

  16. Experimental Confirmation of CH Mandrel Removal from Be Shells...

    Office of Scientific and Technical Information (OSTI)

    Experimental Confirmation of CH Mandrel Removal from Be Shells Citation Details ... Although the plastic mandrel may not be a design issue, it is a fielding issue because at ...

  17. Graphene Oxide Catalyzed C-H Bond Activation: The Importance...

    Office of Scientific and Technical Information (OSTI)

    Graphene Oxide Catalyzed C-H Bond Activation: The Importance Oxygen Functional Groups for Biaryl Construction Citation Details In-Document Search Title: Graphene Oxide Catalyzed C-...

  18. Ch. VII, Temperature, heat flow maps and temperature gradient...

    OpenEI (Open Energy Information) [EERE & EIA]

    Report: Ch. VII, Temperature, heat flow maps and temperature gradient holes Author T. G. Zacharakis Editor T. G. Zacharakis Published Colorado Geological Survey in Cooperation...

  19. The fluxes of CN neutrinos from the Sun in case of mixing in a spherical layer in the solar core

    SciTech Connect

    Kopylov, Anatoly; Petukhov, Valery E-mail: beril@inr.ru

    2012-03-01

    The results of the calculation are presented for the fluxes of CN neutrinos from the Sun in case of mixing in a spherical layer in the solar core, consistent with the seismic data and with the measured solar neutrino fluxes. It is shown that a substantial increase of the flux of {sup 13}N neutrinos can be gained in this case. The possible implications for experiment are discussed.

  20. Atmospheric Pressure Plasma CVD of Amorphous Hydrogenated Silicon Carbonitride (a-SiCN:H) Films Using Triethylsilane and Nitrogen

    SciTech Connect

    Srinivasan Guruvenket; Steven Andrie; Mark Simon; Kyle W. Johnson; Robert A. Sailer

    2011-10-04

    Amorphous hydrogenated silicon carbonitride (a-SiCN:H) thin films are synthesized by atmospheric pressure plasma enhanced chemical vapor (AP-PECVD) deposition using the Surfx Atomflow{trademark} 250D APPJ source with triethylsilane (HSiEt{sub 3}, TES) and nitrogen as the precursor and the reactive gases, respectively. The effect of the substrate temperature (T{sub s}) on the growth characteristics and the properties of a-SiCN:H films was evaluated. The properties of the films were investigated via scanning electron microscopy (SEM), atomic force microscopy (AFM) for surface morphological analyses, Fourier transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS) for chemical and compositional analyses; spectroscopic ellipsometry for optical properties and thickness determination and nanoindentation to determine the mechanical properties of the a-SiCN:H films. Films deposited at low T{sub s} depict organic like features, while the films deposited at high T{sub s} depict ceramic like features. FTIR and XPS studies reveal that an increases in T{sub s} helps in the elimination of organic moieties and incorporation of nitrogen in the film. Films deposited at T{sub s} of 425 C have an index of refraction (n) of 1.84 and hardness (H) of 14.8 GPa. A decrease in the deposition rate between T{sub s} of 25 and 250 C and increase in deposition rate between T{sub s} of 250 and 425 C indicate that the growth of a-SiCN:H films at lower T{sub s} are surface reaction controlled, while at high temperatures film growth is mass-transport controlled. Based on the experimental results, a potential route for film growth is proposed.

  1. Biogeochemical modeling of CO2 and CH4 production in anoxic Arctic soil microcosms

    DOE PAGES [OSTI]

    Tang, Guoping; Zheng, Jianqiu; Xu, Xiaofeng; Yang, Ziming; Graham, David E.; Gu, Baohua; Painter, Scott L.; Thornton, Peter E.

    2016-09-12

    Soil organic carbon turnover to CO2 and CH4 is sensitive to soil redox potential and pH conditions. But, land surface models do not consider redox and pH in the aqueous phase explicitly, thereby limiting their use for making predictions in anoxic environments. Using recent data from incubations of Arctic soils, we extend the Community Land Model with coupled carbon and nitrogen (CLM-CN) decomposition cascade to include simple organic substrate turnover, fermentation, Fe(III) reduction, and methanogenesis reactions, and assess the efficacy of various temperature and pH response functions. Incorporating the Windermere Humic Aqueous Model (WHAM) enables us to approximately describe themore » observed pH evolution without additional parameterization. Though Fe(III) reduction is normally assumed to compete with methanogenesis, the model predicts that Fe(III) reduction raises the pH from acidic to neutral, thereby reducing environmental stress to methanogens and accelerating methane production when substrates are not limiting. Furthermore, the equilibrium speciation predicts a substantial increase in CO2 solubility as pH increases, and taking into account CO2 adsorption to surface sites of metal oxides further decreases the predicted headspace gas-phase fraction at low pH. Without adequate representation of these speciation reactions, as well as the impacts of pH, temperature, and pressure, the CO2 production from closed microcosms can be substantially underestimated based on headspace CO2 measurements only. Our results demonstrate the efficacy of geochemical models for simulating soil biogeochemistry and provide predictive understanding and mechanistic representations that can be incorporated into land surface models to improve climate predictions.« less

  2. CH2M HILL Plateau Remediation Company | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    CH2M HILL Plateau Remediation Company CH2M HILL Plateau Remediation Company The Office of Hea1th, Safety and Security's Office of Enforcement and Oversight has evaluated the facts and circumstances of a series of radiological work deficiencies at the Plutonium Finishing Plant (PFP) and the 105 K-East Reactor Facility (105KE Reactor) by CH2M HILL Plateau Remediation Company (CHPRC). The radiological work deficiencies at PFP are documented in the April 29, 2011, Department of Energy Richland

  3. Contract No. DE-AC02-07CH11358

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Modification No. 0204 Appendix B ATTACHMENT J.2 APPENDIX B PERFORMANCE EVALUATION MEASUREMENT PLAN (PEMP) Applicable to the Operation of Ames Laboratory Contract No. DE-AC02-07CH11358 Contract No. DE-AC02-07CH11358 Modification No. 0204 Appendix B FY 2017 CONTRACTOR PERFORMANCE EVALUATION AND MEASUREMENT PLAN FOR MANAGEMENT AND OPERATIONS OF THE AMES LABORATORY U.S. DEPARTMENT OF ENERGY AMES SITE OFFICE Contract No. DE-AC02-07CH11358 Modification No. 0204 Appendix B This page intentionally left

  4. trans-K3[TcO2(CN)4

    SciTech Connect

    Chatterjee, Sayandev; Del Negro, Andrew S; Edwards, Matthew K; Twamley, Brendan; Krause, Jeanette A; Bryan, Samuel A

    2010-07-14

    The dioxotetracyanotechnetate anion, [TcO2(CN)4]3-, of the title complex has octahedral symmetry. The technetium is located on a center of inversion and is bound by two oxygen atoms and four cyano ligands. The Tc=O bond distance of 1.7721 (12) Å is consistent with double bond character. The potassium cations [located on special (1/2,0,1) and general positions] reside in octahedral or tetrahedral environments; interionic K···O and K···N interactions occur in the 2.7877 (19)-2.8598 (15) Å range.

  5. CH2M Hill Ltd | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    in consulting, design, engineering, procurement, construction, and operations and maintenance. References: CH2M Hill Ltd1 This article is a stub. You can help OpenEI by...

  6. Voluntary Protection Program Onsite Review, CH2M HILL Analytical...

    Energy.gov [DOE] (indexed site)

    Evaluation to determine whether CH2M HILL Analytical Technical Services is continuing to perform at a level deserving DOE-VPP Star recognition. The Team conducted its review during...

  7. Central Characterization Program (CCP) Contact-Handled (CH) TRU Waste

    Office of Environmental Management (EM)

    Certification and Waste Information System/Waste Data System (WWIS/WDS) Data Entry | Department of Energy Contact-Handled (CH) TRU Waste Certification and Waste Information System/Waste Data System (WWIS/WDS) Data Entry Central Characterization Program (CCP) Contact-Handled (CH) TRU Waste Certification and Waste Information System/Waste Data System (WWIS/WDS) Data Entry This document was used to determine facts and conditions during the Department of Energy Accident Investigation Board's

  8. Fate of nutrient enrichment on continental shelves as indicated by the C/N content of bottom sediments

    SciTech Connect

    Walsh, J.J.; Premuzic, E.T.; Whitledge, T.E.

    1980-01-01

    The trajectory and fate of particulate matter are poorly understood processes in a spatially heterogeneous coastal ocean. Parameterization of appropriate hydrodynamics for a quantitative description of these loss processes must thus await definition of the important biological time and space scales. Since the bottom sands tend to record the history of the water column, we have selected the C/N content of shelf sediments as a possible tracer of (1) sites of nutrient introduction to the shelf by various physical mechanisms, of (2) areas of subsequent downstream utilization by the phytoplankton, and of (3) where loss of particulate matter might occur from the water column. An analysis is made of the C/N patterns of bottom surface sediments in relation to the nitrogen sources from upwelling, river runoff, and tidal mixing on the Peruvian, west African, Amazonian, Gulf of Mexico, eastern US, Bering, and North Sea shelves in an initial attempt to proscribe the particle trajectories of organic matter on the continental shelf.

  9. Thermoelectric properties of CuAlCh{sub 2} (Ch = S, Se and Te)

    SciTech Connect

    Gudelli, Vijay Kumar; Kanchana, V.; Vaitheeswaran, G.

    2015-06-24

    Electronic and thermoelectric properties of ternary chalcopyrite-type CuAlCh{sub 2} (S, Se and Te) were studied using the first principles density functional calculations implemented in the full potential linear augmented plane wave (FP-LAPW) method. The thermoelectric properties are calculated by solving the Boltzmann transport equation within the constant relaxation time approximation. The calculated band gap using the Tran-Blaha modified Becke-Johnson potential (TB-mBJ), of all the compounds are in good agreement with the available experiment and other theoretical reports. Thermoelectric properties like thermopower, electrical conductivity scaled by relaxation time are calculated as a function of carrier concentrations at different temperatures. The calculated thermoelectric properties are compared with the available experiment and other theoretical calculations of similar materials.

  10. Threshold of photoelectron emission from CN{sub x} films deposited at room temperature and at 500 deg. C

    SciTech Connect

    Sago, Genki; Li Wanyan; Goto, Keisuke; Ichikawa, Yo; Ishida, Yoshihisa; Kohiki, Shigemi

    2004-10-15

    The threshold of photoelectron emission was measured for amorphous CN{sub x} films deposited at room temperature (RT) and at 500 deg. C. The x values of the films deposited at RT and at 500 deg. C by magnetron sputtering of a graphite target in a mixed N{sub 2}/Ar gas were 0.6 and 0.3, respectively. Ratios of the sp{sup 2}- to sp{sup 3}-hybridized components of both C and N for the film deposited at 500 deg. C were larger by {approx_equal}4 times than those for the film deposited at RT. The onsets of the electron emission by photon irradiation were 5.0 and 4.7 eV for the films deposited at RT and at 500 deg. C, respectively.

  11. Contract No. DE-AC02-07CH11358

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Contract No. DE-AC02-07CH11358 Modification No. 0171 Section B i PART I SECTION B SUPPLIES OR SERVICES AND PRICES/COSTS TABLE OF CONTENTS PAGE NO. B.1 - SERVICE BEING ACQUIRED B-1 B.2 - OBLIGATION OF FUNDS AND FINANCIAL LIMITATIONS B-1 B.3 - PERFORMANCE AND OTHER INCENTIVE FEES B-1 B.4 - ALLOWABILITY OF SUBCONTRACTOR FEE B-3 B.5 - PROVISIONAL PAYMENT OF PERFORMANCE FEE B-3 Contract No. DE-AC02-07CH11358 Modification No. 0171 Section B B-1 PART I SECTION B - SUPPLIES OR SERVICES AND PRICES/COSTS

  12. CH Packaging Operations for High Wattage Waste at LANL

    SciTech Connect

    Washington TRU Solutions LLC

    2003-05-06

    This procedure provides instructions for assembling the following contact-handled (CH) packaging payloads: - Drum payload assembly - Standard Waste Box (SWB) assembly - Ten-Drum Overpack (TDOP) In addition, this procedure also provides operating instructions for the TRUPACT-II CH waste packaging. This document also provides instructions for performing ICV and OCV preshipment leakage rate tests on the following packaging seals, using a nondestructive helium (He) leak test: - ICV upper main O-ring seal - ICV outer vent port plug O-ring seal - OCV upper main O-ring seal - OCV vent port plug O-ring seal.

  13. CH Packaging Operations for High Wattage Waste at LANL

    SciTech Connect

    Washington TRU Solutions LLC

    2003-08-28

    This procedure provides instructions for assembling the following contact-handled (CH) packaging payloads: - Drum payload assembly - Standard Waste Box (SWB) assembly - Ten-Drum Overpack (TDOP) In addition, this procedure also provides operating instructions for the TRUPACT-II CH waste packaging. This document also provides instructions for performing ICV and OCV preshipment leakage rate tests on the following packaging seals, using a nondestructive helium (He) leak test: - ICV upper main O-ring seal - ICV outer vent port plug O-ring seal - OCV upper main O-ring seal - OCV vent port plug O-ring seal.

  14. CH Packaging Operations for High Wattage Waste at LANL

    SciTech Connect

    Washington TRU Solutions LLC

    2003-03-21

    This procedure provides instructions for assembling the following contact-handled (CH) packaging payloads: - Drum payload assembly - Standard Waste Box (SWB) assembly - Ten-Drum Overpack (TDOP) In addition, this procedure also provides operating instructions for the TRUPACT-II CH waste packaging. This document also provides instructions for performing ICV and OCV preshipment leakage rate tests on the following packaging seals, using a nondestructive helium (He) leak test: - ICV upper main O-ring seal - ICV outer vent port plug O-ring seal - OCV upper main O-ring seal - OCV vent port plug O-ring seal.

  15. CH Packaging Operations for High Wattage Waste at LANL

    SciTech Connect

    Washington TRU Solutions LLC

    2002-10-17

    This procedure provides instructions for assembling the following contact-handled (CH) packaging payloads: - Drum payload assembly - Standard Waste Box (SWB) assembly - Ten-Drum Overpack (TDOP) In addition, this procedure provides operating instructions for the TRUPACT-II CH waste packaging. This document also provides instructions for performing ICV and OCV preshipment leakage rate tests on the following packaging seals, using a nondestructive helium (He) leak test: - ICV upper main O-ring seal - ICV outer vent port plug O-ring seal - OCV upper main O-ring seal - OCV vent port plug O-ring seal.

  16. CH Packaging Operations for High Wattage Waste at LANL

    SciTech Connect

    Washington TRU Solutions LLC

    2002-12-18

    This procedure provides instructions for assembling the following contact-handled (CH) packaging payloads: - Drum payload assembly - Standard Waste Box (SWB) assembly - Ten-Drum Overpack (TDOP) In addition, this procedure also provides operating instructions for the TRUPACT-II CH waste packaging. This document also provides instructions for performing ICV and OCV preshipment leakage rate tests on the following packaging seals, using a nondestructive helium (He) leak test: - ICV upper main O-ring seal - ICV outer vent port plug O-ring seal - OCV upper main O-ring seal - OCV vent port plug O-ring seal.

  17. Electronic structure, transport, and phonons of SrAgChF (Ch = S,Se,Te): Bulk superlattice thermoelectrics

    DOE PAGES [OSTI]

    Gudelli, Vijay Kumar; Kanchana, V.; Vaitheeswaran, G.; Singh, David J.; Svane, Axel; Christensen, Niels Egede; Mahanti, Subhendra D.

    2015-07-15

    Here, we report calculations of the electronic structure, vibrational properties, and transport for the p-type semiconductors, SrAgChF (Ch = S, Se, and Te). We find soft phonons with low frequency optical branches intersecting the acoustic modes below 50 cm–1, indicative of a material with low thermal conductivity. The bands at and near the valence-band maxima are highly two-dimensional, which leads to high thermopowers even at high carrier concentrations, which is a combination that suggests good thermoelectric performance. These materials may be regarded as bulk realizations of superlattice thermoelectrics.

  18. Draft Genome sequence of Frankia sp. strains CN3 , an atypical, non-infective (Nod-) ineffective (Fix-) isolate from Coriaria nepalensis

    SciTech Connect

    Ghodhbane-Gtari, Faten; Beauchemin, Nicholas; Bruce, David; Chain, Patrick S. G.; Chen, Amy; Davenport, Karen W.; Deshpande, Shweta; Detter, J. Chris; Furnholm, Teal; Goodwin, Lynne A.; Gtari, Maher; Han, Cliff; Han, James; Huntemann, Marcel; Ivanova, N; Kyrpides, Nikos C; Land, Miriam L; Markowitz, Victor; Mavromatis, K; Nolan, Matt; Nouioui, Imen; Pagani, Ioanna; Pati, Amrita; Pitluck, Sam; Santos, Catarina; Sen, Arnab; Sur, Saubashya; Szeto, Ernest; Tavares, Fernando; Hazuki, Teshima; Thakur, Subarna; Wall, Luis; Woyke, Tanja; Tisa, Louis S.

    2013-01-01

    We report here the genome sequence of Frankia sp. strain CN3, which was isolated from Coriaria nepalensis. This genome sequence is the first from the fourth lineage of Frankia, that are unable to re-infect actinorhizal plants. At 10 Mb, it represents the largest Frankia genome sequenced to date.

  19. Preliminary Notice of Violation, CH2M-Washington Group Idaho...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    M-Washington Group Idaho, LLC - EA-2007-03 Preliminary Notice of Violation, CH2M-Washington Group Idaho, LLC - EA-2007-03 June 14, 2007 Issued to CH2M-Washington Group Idaho, LLC,...

  20. Hydrogen Storage in Carbon Nanotubes Through Formation of C-H...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Hydrogen Storage in Carbon Nanotubes Through Formation of C-H Bonds Hydrogen Storage in Carbon Nanotubes Through Formation of C-H Bonds Print Wednesday, 28 June 2006 00:00 Two of ...

  1. Selectivity of Chemisorbed Oxygen in C-H Bond Activation and...

    Office of Scientific and Technical Information (OSTI)

    Selectivity of Chemisorbed Oxygen in C-H Bond Activation and CO Oxidation and Kinetic ... Title: Selectivity of Chemisorbed Oxygen in C-H Bond Activation and CO Oxidation and ...

  2. Letter from DOE to URS | CH2M Oak Ridge LLC on Award Fee Determination...

    Office of Environmental Management (EM)

    DOE to URS | CH2M Oak Ridge LLC on Award Fee Determination for April to September 2015 Letter from DOE to URS | CH2M Oak Ridge LLC on Award Fee Determination for April to September ...

  3. DOE Selects CH2M Hill Plateau Remediation Company for Plateau...

    Office of Environmental Management (EM)

    CH2M Hill Plateau Remediation Company for Plateau Remediation Contract at its Hanford Site DOE Selects CH2M Hill Plateau Remediation Company for Plateau Remediation Contract at its ...

  4. Enforcement Letter, CH2M Hill Hanford Group, Inc - July 8, 2005...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Inc - July 8, 2005 Enforcement Letter, CH2M Hill Hanford Group, Inc - July 8, 2005 July 8, 2005 Issued to CH2M Hill Hanford Group, Inc., related to Neutron Exposure at the Hanford...

  5. Hydrogen for X-group exchange in CH3X, X = Cl, Br, I, OMe and...

    Office of Scientific and Technical Information (OSTI)

    Hydrogen for X-group exchange in CH3X, X Cl, Br, I, OMe and NMe2 byMonomeric ... Citation Details In-Document Search Title: Hydrogen for X-group exchange in CH3X, X Cl, ...

  6. Preliminary Notice of Violation, CH2M Hill Hanford Group, Inc...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Preliminary Notice of Violation, CH2M Hill Hanford Group, Inc. - EA-2006-06 November 16, 2006 Issued to CH2M Hill Hanford Group, Inc., related to Radiological Contamination Events ...

  7. Structural and Morphological Difference Between Ti/TiN/TiCN Coatings Grown in Multilayer and Graded Form

    SciTech Connect

    Restrepo, E.; Baena, A.; Agudelo, C.; Castillo, H.; Devia, A.; Marino, A.

    2006-12-04

    Thin films can be grown in super-lattice, multilayers and graded form, having each one advantages and disadvantages. The difference between multilayer and graded coatings is the interface. In multilayers the interface is abrupt and in graded coatings it is diffuse. The interface influences many chemical and physical properties of the materials, and its choice depends on the application. Graded coatings have the advantage of having gradual properties such as thermal expansion coefficient and lattice parameter, avoiding adherence problems due to good match between their component materials. In this work the comparison between some properties of coatings grown as multilayer and graded is performed. The materials are produced using the sputtering DC technique because of its facility to control the deposition parameters and generate a slow growth. The target is a disc of titanium and the samples are made of stainless steel 304. The working gases are argon, nitrogen and methane, which are mixed according to the material to be produced, i.e. Ti layer is grown with argon, the TiN film is produced with a mixture of argon and nitrogen, and the TiCN material is obtained mixing argon, nitrogen and methane. These materials are characterized with AFM in order to determine grain size and with XPS studying the chemical composition and performing depth profiles.

  8. Femtosecond Measurements Of Size-Dependent Spin Crossover In FeII(pyz)Pt(CN)4 Nanocrystals

    DOE PAGES [OSTI]

    Sagar, D. M.; Baddour, Frederick G.; Konold, Patrick; Ullom, Joel; Ruddy, Daniel A.; Johnson, Justin C.; Jimenez, Ralph

    2016-01-07

    We report a femtosecond time-resolved spectroscopic study of size-dependent dynamics in nanocrystals (NCs) of Fe(pyz)Pt(CN)4. We observe that smaller NCs (123 or 78 nm cross section and < 25 nm thickness) exhibit signatures of spin crossover (SCO) with time constants of ~ 5-10 ps whereas larger NCs with 375 nm cross section and 43 nm thickness exhibit a weaker SCO signature accompanied by strong spectral shifting on a ~20 ps time scale. For the small NCs, the fast dynamics appear to result from thermal promotion of residual low-spin states to high-spin states following nonradiative decay, and the size dependence ismore » postulated to arise from differing high-spin vs low-spin fractions in domains residing in strained surface regions. The SCO is less efficient in larger NCs owing to their larger size and hence lower residual LS/HS fractions. Our results suggest that size-dependent dynamics can be controlled by tuning surface energy in NCs with dimensions below ~25 nm for use in energy harvesting, spin switching, and other applications.« less

  9. Preliminary Notice of Violation, CH2M Hill Hanford Group, Inc.- EA-2003-06

    Energy.gov [DOE]

    Issued to CH2M Hill Hanford Group, Inc., related to Quality Assurance Issues at the Hanford Site Tank Farms

  10. Independent Activity Report, CH2M Hill Plateau Remediation Company- January 2011

    Energy.gov [DOE]

    Review of the CH2M Hill Plateau Remediation Company Unreviewed Safety Question Procedure [ARPT-RL-2011-003

  11. Enforcement Letter, CH2M Hill Hanford Group, Inc.- April 24, 2001

    Energy.gov [DOE]

    Issued to CH2M Hill Hanford Group, Inc., related to Nuclear Safety Management at the Hanford Site Tank Farms

  12. Preliminary Notice of Violation, CH2M Hill Hanford Group, Inc- EA-2005-01

    Energy.gov [DOE]

    Issued to CH2M Hill Hanford Group, Inc., related to Radiological and Operational Events at the Hanford Tank Farms

  13. Enforcement Letter, CH2M Hill Hanford Group Inc,- September 6, 2007

    Energy.gov [DOE]

    Issued to CH2M Hill Hanford Group, Inc., related to Quality Improvement Deficiencies at the Hanford Tank Farms

  14. Comparison of Recombination Dynamics in CH3NH3PbBr3 and CH3NH3PbI3

    Office of Scientific and Technical Information (OSTI)

    Perovskite Films: Influence of Exciton Binding Energy (Journal Article) | SciTech Connect Comparison of Recombination Dynamics in CH3NH3PbBr3 and CH3NH3PbI3 Perovskite Films: Influence of Exciton Binding Energy Citation Details In-Document Search Title: Comparison of Recombination Dynamics in CH3NH3PbBr3 and CH3NH3PbI3 Perovskite Films: Influence of Exciton Binding Energy Authors: Yang, Ye ; Yang, Mengjin ; Li, Zhen ; Crisp, Ryan ; Zhu, Kai ; Beard, Matthew C. Publication Date: 2015-12-03

  15. Hydrothermal synthesis, structural, Raman, and luminescence studies of Am[M(CN){sub 2}]{sub 3}.3H{sub 2}O and Nd[M(CN){sub 2}]{sub 3}.3H{sub 2}O (M=Ag, Au): Bimetallic coordination polymers containing both trans-plutonium and transition metal elements

    SciTech Connect

    Assefa, Zerihun Kalachnikova, Katrina; Haire, Richard G.; Sykora, Richard E.

    2007-11-15

    The polymeric compounds consisting of the man-made element, americium, and gold and silver dicyanides were prepared under mild hydrothermal conditions at 120 deg. C. It was found that the americium ion and the transition metal ions are interconnected through cyanide bridging in the compounds. Given the similarities in the radii of americium and neodymium, crystals of the latter were also characterized for comparison purposes. The four compounds are isostructural and crystallize in the hexagonal space group, P6{sub 3}/mcm, with only slight differences in their unit cell parameters. Crystallographic data (MoK{alpha}, {lambda}=0.71073 A): Am[Ag(CN){sub 2}]{sub 3}.3H{sub 2}O (1), a=6.7205(10) A, c=18.577(3) A, V=726.64(19), Z=2; Am[Au(CN){sub 2}]{sub 3}.3H{sub 2}O (2),a=6.666(2) A, c=18.342(3) A, V=705.9(4), Z=2; Nd[Ag(CN){sub 2}]{sub 3}.3H{sub 2}O (3), a=6.7042(4) A, c=18.6199(14) A, V=724.77(8), Z=2; and Nd[Au(CN){sub 2}]{sub 3}.3H{sub 2}O (4), a=6.6573(13) A, c=18.431(4) A, V=707.2(2), Z=2. The coordination around the Am and/or Nd consists of six N-bound CN{sup -} groups resulting in a trigonal prismatic arrangement. Three capping oxygen atoms of coordinated water molecules complete the tricapped trigonal prismatic coordination environment, providing a total coordination number of nine for the f-elements. Raman spectroscopy, which compliments the structural analyses, reveals that the four compounds display strong signals in the {nu}{sub CN} stretching region. When compared with KAg(CN){sub 2} or KAu(CN){sub 2}, the {nu}{sub CN} stretching frequencies for these compounds blue-shift due to bridging of the dicyanometallate ions with the f-element ions. There is subsequent reduction in electron density at the cyanide center. Compared with the silver systems, the {nu}{sub CN} frequency appears at higher energy in the gold dicyanide complexes. This shift is consistent with the structural data where the carbon-nitrogen bond distance is found to be shorter in the gold

  16. Decomposition and vibrational relaxation in CH{sub 3}I and self-reaction of CH{sub 3} radicals.

    SciTech Connect

    Yang, X.; Goldsmith, C. F.; Tranter, R. S.

    2009-07-01

    Vibrational relaxation and dissociation of CH{sub 3}I, 2-20% in krypton, have been investigated behind incident shock waves in a diaphragmless shock tube at 20, 66, 148, and 280 Torr and 630-2200 K by laser schlieren densitometry. The effective collision energy obtained from the vibrational relaxation experiments has a small, positive temperature dependence, {Delta}E{sub down} = 63 x (T/298){sup 0.56} cm{sup -1}. First-order rate coefficients for dissociation of CH{sub 3}I show a strong pressure dependence and are close to the low-pressure limit. Restricted-rotor Gorin model RRKM calculations fit the experimental results very well with {Delta}E{sub down} = 378 x (T/298){sup 0.457} cm{sup -1}. The secondary chemistry of this reaction system is dominated by reactions of methyl radicals and the reaction of the H atom with CH{sub 3}I. The results of the decomposition experiments are very well simulated with a model that incorporates methyl recombination and reactions of methylene. Second-order rate coefficients for ethane dissociation to two methyl radicals were derived from the experiments and yield k = (4.50 {+-} 0.50) x 10{sup 17} exp(-32709/T) cm{sup 3} mol{sup -1} s{sup -1}, in good agreement with previous measurements. Rate coefficients for H + CH{sub 3}I were also obtained and give k = (7.50 {+-} 1.0) x 10{sup 13} exp(-601/T) cm{sup 3} mol{sup -1} s{sup -1}, in reasonable agreement with a previous experimental value.

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

    DOE PAGES [OSTI]

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

    2013-01-01

    This paper reports our synthesis of flexible coordination polymer, Ni(L)[Ni(CN)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 P21/m, a = 13.5941(12) Å, b = 14.3621(12) Å, c = 14.2561(12) Å, β = 96.141(2)°, V = 2767.4(4) Å3, Z = 4, Dc = 1.46 g cm-1. Ni(bpene)[Ni(CN)4] assumes a pillared layer structure with layers defined by Ni[Ni(CN)4]n nets and bpene ligands acting as pillars. With the present crystallization technique which involves the use of concentrated ammonium hydroxide solution andmore » 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)4](1/2)bpene∙DMSO2H2O, or Ni2N7C24H25SO3. 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 CO2 uptake as compared to the originally reported powder material. The improved synthetic technique yielded a polycrystalline material with 40% higher CO2 uptake compared to the previously reported powder material. An estimated 14.4 molecules of CO2 per unit cell was obtained.« less

  18. Fabrication of the C-N co-doped rod-like TiO{sub 2} photocatalyst with visible-light responsive photocatalytic activity

    SciTech Connect

    Li, Liang-Hai; Lu, Juan; Wang, Zuo-Shan; State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081 ; Yang, Lu; Zhou, Xiu-Feng; Han, Lu

    2012-06-15

    Highlights: ? Novel synthesis of C-N co-doped TiO{sub 2}. ? Self-assembly of C-N co-doped TiO{sub 2} nanorods by nanoparticles. ? Excellent photocatalytic efficiency. -- Abstract: The C-N co-doped TiO{sub 2} nanorods were synthesized by the vapor transport method of water molecules, and urea was used as the carbon and nitrogen source. The samples were characterized by X-ray diffraction and photoelectron spectroscopy analysis. The scanning electron microscope images showed that as-prepared TiO{sub 2} powders were nanorods, which were formed by the stacking of nanoparticles with a uniform size around 40 nm. The degradation of methylene blue with the prepared nanorods demonstrated the photocatalytic activities of TiO{sub 2} under visible light are improved by doping with C and N elements. The main reasons were discussed: doping with C and N elements could enhance the corresponding visible-light absorption of TiO{sub 2}. On the other hand, doping C and N could create more oxygen vacancies in the TiO{sub 2} crystals, which could capture the photogenerated electrons more effectively. Thus, more photogenerated holes could be left to improve the photocatalytic activity of TiO{sub 2}.

  19. SF6432-CN

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    a third party, resulting from failure to comply with the requirements of this contract or failure to exercise reasonable care in performing the work. If the Contractor fails or...

  20. SF6432-CN

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    resulting from failure to comply with the requirements of this contract or failure to exercise reasonable care in performing the work. If the Contractor fails or...

  1. SF6432-CN Construction

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    a third party, resulting from failure to comply with the requirements of this contract or failure to exercise reasonable care in performing the work. If the Contractor fails or...

  2. ChEAS Data: The Chequamegon Ecosystem Atmosphere Study

    DOE Data Explorer

    Davis, Kenneth J. [Penn State

    The Chequamegon Ecosystem-Atmosphere Study (ChEAS) is a multi-organizational research effort studying biosphere/atmosphere interactions within a northern mixed forest in Northern Wisconsin. A primary goal is to understand the processes controlling forest-atmosphere exchange of carbon dioxide and the response of these processes to climate change. Another primary goal is to bridge the gap between canopy-scale flux measurements and the global CO2 flask sampling network. The ChEAS flux towers participate in AmeriFlux, and the region is an EOS-validation site. The WLEF tower is a NOAA-CMDL CO2 sampling site. ChEAS sites are primarily located within or near the Chequamegon-Nicolet National Forest in northern Wisconsin, with one site in the Ottawa National Forest in the upper peninsula of Michigan. Current studies observe forest/atmosphere exchange of carbon dioxide at canopy and regional scales, forest floor respiration, photosynthesis and transpiration at the leaf level and use models to scale to canopy and regional levels. EOS-validation studies quantitatively assess the land cover of the area using remote sensing and conduct extensive ground truthing of new remote sensing data (i.e. ASTER and MODIS). Atmospheric remote sensing work is aimed at understanding atmospheric boundary layer dynamics, the role of entrainment in regulating the carbon dioxide mixing ratio profiles through the lower troposphere, and feedback between boundary layer dynamics and vegetation (especially via the hydrologic cycle). Airborne studies have included include balloon, kite and aircraft observations of the CO2 profile in the troposphere.

  3. Methanogenic Conversion of CO2 Into CH4

    SciTech Connect

    Stevens, S.H., Ferry, J.G., Schoell, M.

    2012-05-06

    This SBIR project evaluated the potential to remediate geologic CO2 sequestration sites into useful methane gas fields by application of methanogenic bacteria. Such methanogens are present in a wide variety of natural environments, converting CO2 into CH4 under natural conditions. We conclude that the process is generally feasible to apply within many of the proposed CO2 storage reservoir settings. However, extensive further basic R&D still is needed to define the precise species, environments, nutrient growth accelerants, and economics of the methanogenic process. Consequently, the study team does not recommend Phase III commercial application of the technology at this early phase.

  4. SAPO-34 Membranes for N-2/CH4 separation: Preparation, characterization, separation performance and economic evaluation

    SciTech Connect

    Li, SG; Zong, ZW; Zhou, SJ; Huang, Y; Song, ZN; Feng, XH; Zhou, RF; Meyer, HS; Yu, M; Carreon, MA

    2015-08-01

    SAPO-34 membranes were synthesized by several routes towards N-2/CH4 separation. Membrane synthesis parameters including water content in the gel, crystallization time, support pore size, and aluminum source were investigated. High performance N-2-selective membranes were obtained on 100-nm-pore alumina tubes by using Al(i-C3H7O)(3) as aluminum source with a crystallization time of 6 h. These membranes separated N-2 from CH, with N-2 permeance as high as 500 GPU with separation selectivity of 8 at 24 degrees C. for a 50/50 N-2/CH4 mixture. Nitrogen and CH, adsorption isotherms were measured on SAPO-34 crystals. The N-2 and CH, heats of adsorption were 11 and 15 kJ/mol, respectively, which lead to a preferential adsorption of CE-H-4 over N-2 in the N-2/CH4 mixture. Despite this, the SAPO-34 membranes were selective for N-2 over CH4 in the mixture because N-2 diffuses much faster than CH4 and differences in diffusivity played a more critical role than the competitive adsorption. Preliminary economic evaluation indicates that the required N-2/CH4 selectivity would be 15 in order to maintain a CH4 loss below 10%. For small nitrogen-contaminated gas wells, our current SAPO-34 membranes have potential to compete with the benchmark technology cryogenic distillation for N-2 rejection. (C) 2015 Elsevier B.V. All rights reserved,

  5. Test Plan: WIPP bin-scale CH TRU waste tests

    SciTech Connect

    Molecke, M.A.

    1990-08-01

    This WIPP Bin-Scale CH TRU Waste Test program described herein will provide relevant composition and kinetic rate data on gas generation and consumption resulting from TRU waste degradation, as impacted by synergistic interactions due to multiple degradation modes, waste form preparation, long-term repository environmental effects, engineered barrier materials, and, possibly, engineered modifications to be developed. Similar data on waste-brine leachate compositions and potentially hazardous volatile organic compounds released by the wastes will also be provided. The quantitative data output from these tests and associated technical expertise are required by the WIPP Performance Assessment (PA) program studies, and for the scientific benefit of the overall WIPP project. This Test Plan describes the necessary scientific and technical aspects, justifications, and rational for successfully initiating and conducting the WIPP Bin-Scale CH TRU Waste Test program. This Test Plan is the controlling scientific design definition and overall requirements document for this WIPP in situ test, as defined by Sandia National Laboratories (SNL), scientific advisor to the US Department of Energy, WIPP Project Office (DOE/WPO). 55 refs., 16 figs., 19 tabs.

  6. Voluntary Protection Program Onsite Review, CH2M WG LLC, Idaho Cleanup Project March 2014

    Energy.gov [DOE]

    Evaluation to determine whether CH2M WG LLC, Idaho Cleanup Project is performing at a level deserving DOE-VPP Star recognition.

  7. Enforcement Letter, CH2M Hill Mound, Inc- December 22, 2004

    Energy.gov [DOE]

    Issued to CH2M Hill Mound, Inc. related to a Radioactive Contamination Event during Remediation Activities at the Miamisburg Closure Project

  8. Preliminary Notice of Violation, CH2M HILL Hanford Group, Inc.- NEA-2008-02

    Energy.gov [DOE]

    Issued to CH2M Hill Hanford Group, Inc., related to a Radioactive Waste Spill at the Hanford Site Tank Farms

  9. Consent Order, CH2M-WG Idaho, LLC - WCO-2011-01 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    CH2M-WG Idaho, LLC - WCO-2011-01 Consent Order, CH2M-WG Idaho, LLC - WCO-2011-01 October 6, 2011 Issued to CH2M-WG Idaho, LLC related to a Hoisting Incident that occurred at the Sodium Bearing Waste Treatment Project at the Idaho National Laboratory On October 6, 2011, the U.S. Department of Energy (DOE) Office of Health Safety and Security's Office of Enforcement and Oversight issued a Consent Order to CH2M-WG Idaho, LLC (CWI) for deficiencies in CWI's oversight of its construction

  10. DOE Cites CH2M Hill Hanford for Violating Nuclear Safety Rules | Department

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    of Energy for Violating Nuclear Safety Rules DOE Cites CH2M Hill Hanford for Violating Nuclear Safety Rules March 10, 2005 - 10:44am Addthis Hanford Tank Farm Contractor Faces Fine of more than $300,000 WASHINGTON, DC - The Department of Energy (DOE) today notified the CH2M Hill Hanford Group, Inc. (CH2M Hill) - that it will fine the company $316,250 for violations of the department's nuclear safety requirements. CH2M Hill is the department's contractor responsible for storage of highly

  11. Voluntary Protection Program Onsite Review, CH2M HILL Analytical Technical Services- January 2008

    Office of Energy Efficiency and Renewable Energy (EERE)

    Evaluation to determine whether CH2M HILL Analytical Technical Services is continuing to perform at a level deserving DOE-VPP Star recognition.

  12. Consent Order, CH2M Hill Hanford Group, Inc.- EA-2000-09

    Energy.gov [DOE]

    Issued to CH2M Hill Hanford Group, Inc., related to Quality Problems at the Hanford Site Tank Farms, (EA-2000-09)

  13. 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

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

    2013-01-01

    This paper reports our synthesis of flexible coordination polymer, Ni(L)[Ni(CN)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 P21/m, a = 13.5941(12) Å, b = 14.3621(12) Å, c = 14.2561(12) Å, β = 96.141(2)°, V = 2767.4(4) Å3, Z = 4, Dc = 1.46 g cm-1. Ni(bpene)[Ni(CN)4] assumes a pillared layer structure with layers defined by Ni[Ni(CN)4]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)4](1/2)bpene∙DMSO2H2O, or Ni2N7C24H25SO3. 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 CO2 uptake as compared to the originally reported powder material. The improved synthetic technique yielded a polycrystalline material with 40% higher CO2 uptake compared to the previously reported powder material. An estimated 14.4 molecules of CO2 per unit cell was obtained.

  14. ChIP-seq Identification of Weakly Conserved Heart Enhancers

    SciTech Connect

    Blow, Matthew J.; McCulley, David J.; Li, Zirong; Zhang, Tao; Akiyama, Jennifer A.; Holt, Amy; Plajzer-Frick, Ingrid; Shoukry, Malak; Wright, Crystal; Chen, Feng; Afzal, Veena; Bristow, James; Ren, Bing; Black, Brian L.; Rubin, Edward M.; Visel, Axel; Pennacchio, Len A.

    2010-07-01

    Accurate control of tissue-specific gene expression plays a pivotal role in heart development, but few cardiac transcriptional enhancers have thus far been identified. Extreme non-coding sequence conservation successfully predicts enhancers active in many tissues, but fails to identify substantial numbers of heart enhancers. Here we used ChIP-seq with the enhancer-associated protein p300 from mouse embryonic day 11.5 heart tissue to identify over three thousand candidate heart enhancers genome-wide. Compared to other tissues studied at this time-point, most candidate heart enhancers are less deeply conserved in vertebrate evolution. Nevertheless, the testing of 130 candidate regions in a transgenic mouse assay revealed that most of them reproducibly function as enhancers active in the heart, irrespective of their degree of evolutionary constraint. These results provide evidence for a large population of poorly conserved heart enhancers and suggest that the evolutionary constraint of embryonic enhancers can vary depending on tissue type.

  15. Method of preparing (CH.sub.3).sub.3 SiNSO and byproducts thereof

    DOEpatents

    Spicer, Leonard D.; Bennett, Dennis W.; Davis, Jon F.

    1984-01-01

    (CH.sub.3).sub.3 SiNSO is produced by the reaction of ((CH.sub.3).sub.3 Si).sub.2 NH with SO.sub.2. Also produced in the reaction are ((CH.sub.3).sub.3 Si).sub.2 O and a new solid compound [NH.sub.4 ][(CH.sub.3).sub.3 SiOSO.sub.2 ]. Both (CH.sub.3).sub.3 SiNSO and [NH.sub.4 ][(CH.sub.3).sub.3 SiOSO.sub.2 ] have fluorescent properties. The reaction of the subject invention is used in a method of measuring the concentration of SO.sub.2 pollutants in gases. By the method, a sample of gas is bubbled through a solution of ((CH.sub.3).sub.3 Si).sub.2 NH, whereby any SO.sub.2 present in the gas will react to produce the two fluorescent products. The measured fluorescence of these products can then be used to calculate the concentration of SO.sub.2 in the original gas sample. The solid product [NH.sub.4 ][(CH.sub.3).sub.3 SiOSO.sub.2 ] may be used as a standard in solid state NMR spectroscopy.

  16. Photolysis of CH{sub 3}CHO at 248 nm: Evidence of triple fragmentation from primary quantum yield of CH{sub 3} and HCO radicals and H atoms

    SciTech Connect

    Morajkar, Pranay; Schoemaecker, Coralie; Fittschen, Christa; Bossolasco, Adriana

    2014-06-07

    Radical quantum yields have been measured following the 248 nm photolysis of acetaldehyde, CH{sub 3}CHO. HCO radical and H atom yields have been quantified by time resolved continuous wave Cavity Ring Down Spectroscopy in the near infrared following their conversion to HO{sub 2} radicals by reaction with O{sub 2}. The CH{sub 3} radical yield has been determined using the same technique following their conversion into CH{sub 3}O{sub 2}. Absolute yields have been deduced for HCO radicals and H atoms through fitting of time resolved HO{sub 2} profiles, obtained under various O{sub 2} concentrations, to a complex model, while the CH{sub 3} yield has been determined relative to the CH{sub 3} yield from 248 nm photolysis of CH{sub 3}I. Time resolved HO{sub 2} profiles under very low O{sub 2} concentrations suggest that another unknown HO{sub 2} forming reaction path exists in this reaction system besides the conversion of HCO radicals and H atoms by reaction with O{sub 2}. HO{sub 2} profiles can be well reproduced under a large range of experimental conditions with the following quantum yields: CH{sub 3}CHO?+?h?{sub 248nm} ? CH{sub 3}CHO{sup *}, CH{sub 3}CHO{sup *} ? CH{sub 3}?+?HCO??{sub 1a} = 0.125??0.03, CH{sub 3}CHO{sup *} ? CH{sub 3}?+?H?+?CO??{sub 1e} = 0.205??0.04, CH{sub 3}CHO{sup *}?{sup o{sub 2}}CH{sub 3}CO?+?HO{sub 2}??{sub 1f} = 0.07??0.01. The CH{sub 3}O{sub 2} quantum yield has been determined in separate experiments as ?{sub CH{sub 3}} = 0.33 0.03 and is in excellent agreement with the CH{sub 3} yields derived from the HO{sub 2} measurements considering that the triple fragmentation (R1e) is an important reaction path in the 248 nm photolysis of CH{sub 3}CHO. From arithmetic considerations taking into account the HO{sub 2} and CH{sub 3} measurements we deduce a remaining quantum yield for the molecular pathway: CH{sub 3}CHO{sup *} ? CH{sub 4}?+?CO??{sub 1b} = 0.6. All experiments can be consistently explained with absence of the formerly considered

  17. Independent Oversight Review, Richland Operations Office and CH2M Hill Plateau Remediation Company and Mission Support Alliance- April 2012

    Energy.gov [DOE]

    Review of Richland Operations Office and CH2M Hill Plateau Remediation Company and Mission Support Alliance Conduct of Operations

  18. Local magnetism in the molecule-based metamagnet [Ru2(O2CMe)4]3[Cr(CN)6] probed with implanted muons

    SciTech Connect

    Lancaster, T.; Pratt, F. L.; Blundell, S. J.; Steele, Andrew J.; Baker, Peter J.; Wright, Jack D.; Fishman, Randy Scott; Miller, Joel S.

    2011-01-01

    We present a muon-spin relaxation study of local magnetism in the molecule-based metamagnet [Ru2(O2CMe)4]3[Cr(CN)6]. We observe magnetic order with TN = 33 K, although above 25 K the sublattice spins become less rigid and a degree of static magnetic disorder is observed. The comparison of measurements in applied magnetic field with simulations allows us to understand the origin of the muon response across the metamagnetic transition and to map out the phase diagram of the material. Applied hydrostatic pressures of up to 6 kbar lead to an increase in the local magnetic field along with a complex change in the internal magnetic field distribution.

  19. Gaseous CN, C2, and C3 jets in the inner coma of Comet P/Halley observed from the Vega 2 spacecraft

    SciTech Connect

    Clairemidi, J.; Moreels, G.; Krasnopol'skii, V.A. Institut Kosmicheskikh Issledovanii, Moscow )

    1990-07-01

    A superposition of the monochromatic charts transmitted by Vega 2's three-channel spectrometer during its approach of Comet P/Halley in March, 1986, has yielded composite images of the inner coma with moderate spatial resolution which cover a sector of angle 50 deg converging to the nucleus. Images of the CN, C3, C2 Delta-v = 1 and C2 Delta-v = 0 emissions show evidence of two well-contrasted jets, one of which is in the direction of the sun while the other lies in the perpendicular direction; they are separated by a valley-shaped low-intensity zone. Radial and transverse profiles of the emissions are presented. 28 refs.

  20. Contract No. DE-AC02-07CH11358 Contract Modification No. 0200

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Attachment J.5, Appendix E J-E-1 ATTACHMENT J.5 APPENDIX E AMES LABORATORY DEPARMENT OF ENERGY (LESSEE) INGRANTS Applicable to the Operation of AMES Laboratory Contract No. DE-AC02-07CH11358 Contract No. DE-AC02-07CH11358 Contract Modification No. 0200 Section J.5, Appendix E CONTRACT NO. BUILDING NAME(s) LESSOR CITY STATE PURPOSE COST EFFECT DATE EXP DATE ACRE DE-RL02-76CH00144* (formerly AT(11-1) 1309) Land Lease Construction Storage Shed Mechanical Maintenance Campus Warehouse Maintenance

  1. DOE Selects CH2M Hill Plateau Remediation Company for Plateau Remediation

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Contract at its Hanford Site | Department of Energy CH2M Hill Plateau Remediation Company for Plateau Remediation Contract at its Hanford Site DOE Selects CH2M Hill Plateau Remediation Company for Plateau Remediation Contract at its Hanford Site June 19, 2008 - 1:29pm Addthis WASHINGTON, DC - The U.S. Department of Energy (DOE) today announced that CH2M Hill Plateau Remediation Company has been selected as the plateau remediation contractor for DOE's Hanford Site in southeastern Washington

  2. Microsoft PowerPoint - New Materials for CH4 Capture-slide_AM [Read-Only]

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    We have discovered a handful of zeolite structures that have sufficient methane (CH 4 ) adsorption capacity as well as appropriate CH 4 /CO 2 and CH 4 /N 2 selectivity to be technologically promising for methane capture from dilute and medium-concentration sources. J Kim, A Maiti, L-C Lin, J Stolaroff, B Smit, R Aines, Nat. Commun. (2013). Doi: 10.1038/ncomms2697 New Materials for Methane Capture from Dilute and Medium-concentration Sources Significance and Impact Methane is an important

  3. Voluntary Protection Program Onsite Review, URS | CH2M Oak Ridge LLC -

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    April 2015 | Department of Energy URS | CH2M Oak Ridge LLC - April 2015 Voluntary Protection Program Onsite Review, URS | CH2M Oak Ridge LLC - April 2015 April 2015 UCOR is admitted to the Department of Energy Voluntary Protection Program as a Star Participant. This report summarizes the results from the evaluation of URS | CH2M OAK RIDGE LLC (UCOR) in Oak Ridge, Tennessee during the period of April 14-23 2015, and provides the Associate Under Secretary for AU with the necessary information

  4. ChIMES: "Limited only by our imaginations" | Y-12 National Security

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Complex ChIMES: "Limited only by ... ChIMES: "Limited only by our imaginations" Posted: March 26, 2015 - 4:18pm The ChIMES team's investigators each brought unique expertise to the project. A three-year collaboration of scientists from Y-12 National Security Complex and The University of Tennessee, Knoxville, resulted in the innovation of a patented chemical sensor that is unique in several aspects: it's inexpensive, tiny and portable; it promises virtually limitless

  5. Electronic structure, transport, and phonons of SrAgChF (Ch = S,Se,Te): Bulk superlattice thermoelectrics

    SciTech Connect

    Gudelli, Vijay Kumar; Kanchana, V.; Vaitheeswaran, G.; Singh, David J.; Svane, Axel; Christensen, Niels Egede; Mahanti, Subhendra D.

    2015-07-15

    Here, we report calculations of the electronic structure, vibrational properties, and transport for the p-type semiconductors, SrAgChF (Ch = S, Se, and Te). We find soft phonons with low frequency optical branches intersecting the acoustic modes below 50 cm–1, indicative of a material with low thermal conductivity. The bands at and near the valence-band maxima are highly two-dimensional, which leads to high thermopowers even at high carrier concentrations, which is a combination that suggests good thermoelectric performance. These materials may be regarded as bulk realizations of superlattice thermoelectrics.

  6. Contract DE-AC02-07CH11358 Modifications Language Changes

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    AC02-07CH11358 Modifications Language Changes Modification 183 October 23, 2015 Part I, Section H - Special Contract Requirements (replace Mod 171) Part II, Section I - Contract...

  7. Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4...

    Office of Scientific and Technical Information (OSTI)

    Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4-CO2-H2O) Interactions in Shale Nanopores under Reservoir Conditions. Citation Details In-Document Search Title:...

  8. Enforcement Letter, CH2M-Washington Group Idaho LLC , - May 20...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    , - May 20, 2009 May 20, 2009 Issued to CH2M-Washington Group Idaho, LLC, for Electrical Safety Deficiencies at the Idaho National Laboratory On May 20, 2009, the U.S. Department...

  9. Voluntary Protection Program Onsite Review, CH2M HILL B&W West...

    Office of Environmental Management (EM)

    B&W West Valley LLC, West Valley Demonstration Project - October 2013 Voluntary Protection Program Onsite Review, CH2M HILL B&W West Valley LLC, West Valley Demonstration Project - ...

  10. Hindering effects in diffusion of CO2/CH4 mixtures in ZIF-8 crystals...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Hindering effects in diffusion of CO2CH4 mixtures in ZIF-8 crystals Previous Next List C. Chmelik, J. van Baten, and R. Krishna, J. Membr. Sci. 397, 87 (2012) DOI: 10.1016...

  11. Park, Y.J.; Hofmayer, C.H. [Brookhaven National Lab., Upton,...

    Office of Scientific and Technical Information (OSTI)

    Understanding seismic design criteria for Japanese nuclear power plants Park, Y.J.; Hofmayer, C.H. Brookhaven National Lab., Upton, NY (United States); Costello, J.F. US Nuclear...

  12. Quantitative Visualization of ChIP-chip Data by Using Linked...

    Office of Scientific and Technical Information (OSTI)

    Most analyses of ChIP-chip in vivo DNA binding have focused on qualitative descriptions of ... analyze and explore in vivo DNA binding data of multiple transcription factors. ...

  13. Direct Dynamics Simulation of Dissociation of the [CH3--I--OH...

    Office of Scientific and Technical Information (OSTI)

    Ion-Molecule Complex Citation Details In-Document Search Title: Direct Dynamics Simulation of Dissociation of the CH3--I--OH- Ion-Molecule Complex Direct dynamics ...

  14. Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4...

    Office of Scientific and Technical Information (OSTI)

    Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4-CO2- H20) Interactions in Shale Nanopores under ReservoirSAND2o 1T-20" if4pe Yifeng Wang, Yongliang Xiong & Louise ...

  15. Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4...

    Office of Scientific and Technical Information (OSTI)

    ...Water (CH4-CO2-H2O) Interactions in Shale Nanopores under Reservoir Conditions. Citation Details In-Document Search Title: Fundamental Understanding of Methane-Carbon Dioxide-Water ...

  16. Preliminary Notice of Violation, CH2M-Washington Group Idaho, LLC- EA-2007-03

    Energy.gov [DOE]

    Issued to CH2M-Washington Group Idaho, LLC, related to Radiation Protection Program Deficiencies at the Radioactive Waste Management Complex - Accelerated Retrieval Project at the Idaho National Laboratory

  17. Cp* Iridium Precatalysts for Selective C-H Oxidation via Direct...

    Office of Scientific and Technical Information (OSTI)

    The nature of the active species was investigated by TEM, UV-vis, microfiltration, and control experiments. DFT calculations showed that the C-H oxidation of cis-decalin by ...

  18. Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    do this, we first identified a suitable force field for describing CO2, N2, and CH4 adsorption in ZIFs. On the basis of the validated force field, adsorption selectivities of the...

  19. Microsoft Word - Ce-CH3X ms-revised.doc

    Office of Scientific and Technical Information (OSTI)

    1 Hydrogen for X-group exchange in CH 3 X, X Cl, Br, I, OMe and NMe 2 by ... in a 1 H NMR spectrum in which a single hydrogen atom is statistically distributed into ...

  20. DOE Cites CH2M Hill Hanford Group for Price-Anderson Violations

    Energy.gov [DOE]

    WASHINGTON, DC - The Department of Energy (DOE) today notified CH2M Hill Hanford Group (CHG) that it will fine the company $82,500 for violations of the Department's nuclear safety requirements. ...

  1. DOE Cites CH2M Hill Hanford Group, Inc. for Price-Anderson Violations

    Energy.gov [DOE]

    WASHINGTON, DC - The Department of Energy (DOE) today issued a Preliminary Notice of Violation (PNOV) to CH2M Hill Hanford Group, Inc. (CHG) for nuclear safety violations.  CHG is the tank...

  2. UV absorption spectrum of the C2 Criegee intermediate CH{sub 3}CHOO

    SciTech Connect

    Smith, Mica C.; Ting, Wei-Lun; Chang, Chun-Hung; Takahashi, Kaito; Boering, Kristie A.; Lin, Jim Jr-Min

    2014-08-21

    The UV spectrum of CH{sub 3}CHOO was measured by transient absorption in a flow cell at 295 K. The absolute absorption cross sections of CH{sub 3}CHOO were measured by laser depletion in a molecular beam to be (1.06 ± 0.09) × 10{sup −17} cm{sup 2} molecule{sup −1} at 308 nm and (9.7 ± 0.6) × 10{sup −18} cm{sup 2} molecule{sup −1} at 352 nm. After scaling the UV spectrum of CH{sub 3}CHOO to the absolute cross section at 308 nm, the peak UV cross section is (1.27 ± 0.11) × 10{sup −17} cm{sup 2} molecule{sup −1} at 328 nm. Compared to the simplest Criegee intermediate CH{sub 2}OO, the UV absorption band of CH{sub 3}CHOO is similar in intensity but blue shifted by 14 nm, resulting in a 20% slower photolysis rate estimated for CH{sub 3}CHOO in the atmosphere.

  3. Noncentrosymmetric rare-earth copper gallium chalcogenides RE{sub 3}CuGaCh{sub 7} (RE=La–Nd; Ch=S, Se): An unexpected combination

    SciTech Connect

    Iyer, Abishek K.; Rudyk, Brent W.; Lin, Xinsong; Singh, Harpreet; Sharma, Arzoo Z.; Wiebe, Christopher R.; Mar, Arthur

    2015-09-15

    The quaternary rare-earth chalcogenides RE{sub 3}CuGaS{sub 7} and RE{sub 3}CuGaSe{sub 7} (RE=La–Nd) have been prepared by reactions of the elements at 1050 °C and 900 °C, respectively. They crystallize in the noncentrosymmetric La{sub 3}CuSiS{sub 7}-type structure (hexagonal, space group P6{sub 3}, Z=2) in which the a-parameter is largely controlled by the RE component (a=10.0–10.3 Å for the sulfides and 10.3–10.6 Å for the selenides) whereas the c-parameter is essentially fixed by the choice of Ga and chalcogen atoms within tetrahedral units (c=6.1 Å for the sulfides and 6.4 Å for the selenides). They extend the series RE{sub 3}MGaCh{sub 7}, previously known for divalent metal atoms (M=Mn–Ni), differing in that the Cu atoms in RE{sub 3}CuGaCh{sub 7} occupy trigonal planar sites instead of octahedral sites. Among quaternary chalcogenides RE{sub 3}MM′Ch{sub 7}, the combination of monovalent (M=Cu) and trivalent (M′=Ga) metals is unusual because it appears to violate the condition of charge balance satisfied by most La{sub 3}CuSiS{sub 7}-type compounds. The possibility of divalent Cu atoms was ruled out by bond valence sum analysis, magnetic measurements, and X-ray photoelectron spectroscopy. The electron deficiency in RE{sub 3}CuGaCh{sub 7} is accommodated through S-based holes at the top of the valence band, as shown by band structure calculations on La{sub 3}CuGaS{sub 7}. An optical band gap of about 2.0 eV was found for La{sub 3}CuGaSe{sub 7}. - Graphical abstract: The chalcogenides RE{sub 3}CuGaCh{sub 7} contain monovalent Cu in trigonal planes and trivalent Ga in tetrahedra; they are electron-deficient representatives of La{sub 3}CuSiS{sub 7}-type compounds, which normally satisfy charge balance. - Highlights: • Quaternary chalcogenides RE{sub 3}CuGaCh{sub 7} (RE=La–Nd; Ch=S, Se) were prepared. • Bond valence sums, magnetism, and XPS data give evidence for monovalent Cu. • Crystal structures reveal high anisotropy of Cu displacement.

  4. Experimental and theoretical rate constants for CH{sub 4} + O{sub 2} {yields} CH{sub 3} + HO{sub 2}

    SciTech Connect

    Srinivasan, N.K.; Michael, J.V.; Harding, L.B.; Klippenstein, S.J.

    2007-04-15

    In this study, rate constants for the primary initiation process in low to moderate temperature CH{sub 4} oxidation CH{sub 4} + O{sub 2} {yields} CH{sub 3} + HO{sub 2} have been measured in a reflected shock tube apparatus between 1655 and 1822 K using multipass absorption spectrometric detection of OH radicals at 308 nm. After rapid dissociation of HO{sub 2} yielding H atoms, which are instantaneously converted to OH by H + O{sub 2} {yields} OH + O, the temporal concentration of OH radicals was observed as the final product from the rate-controlling title reaction. The present work utilizes 18 optical passes corresponding to a total path length of 1.6 m. This configuration gives a signal to noise ratio of unity at {proportional_to}3 x 10{sup 12} radicals cm{sup -3}. Hence, kinetics experiments could be performed at conditions of low [CH{sub 4}]{sub 0} (60-70 ppm), thereby substantially reducing secondary chemistry. Possible implications of CH{sub 4} dissociation contributing to the OH formation rates were considered. The present experimental results agree with a priori variational transition state theoretical (VTST) calculations, k{sub th}=3.37 x 10{sup -19}T{sup 2.745} exp (-26,041K/T)cm{sup 3}molecule{sup -1} s{sup -1}, clearly showing overlap of experiment and theory, within experimental error. The new rate constant values obtained in this study are 8-10 times higher than the values used in the popular mechanisms GRI-Mech 3.0 and Leeds Methane Mechanism, version 1.5. (author)

  5. Insights into the structure of mixed CO2/CH4 in gas hydrates

    SciTech Connect

    Everett, Susan M; Rawn, Claudia J; Chakoumakos, Bryan C; Keffer, David J.; Huq, Ashfia; Phelps, Tommy Joe

    2015-01-01

    The exchange of CO2 for CH4 in natural gas hydrates is an attractive approach to methane for energy production while simultaneously sequestering CO2. In addition to the energy and environmental implications, the solid solution of clathrate hydrate (CH4)1-x(CO2)x 5.75H2O provides a model system to study how the distinct bonding and shapes of CH4 and CO2 influence the structure and properties of the compound. High-resolution neutron diffraction was used to examine mixed CO2/CH4 gas hydrates. CO2-rich hydrates had smaller lattice parameters, which were attributed to the higher affinity of the CO2 molecule interacting with H2O molecules that form the surrounding cages, and resulted in a reduction in the unit cell volume. Experimental nuclear scattering densities illustrate how the cage occupants and energy landscape change with composition. These results provide important insights on the impact and mechanisms for exchanging CH4 and CO2.

  6. Insights into the structure of mixed CO2/CH4 in gas hydrates

    DOE PAGES [OSTI]

    Everett, S. Michelle; Rawn, Claudia J.; Chakoumakos, Bryan C.; Keffer, David J.; Huq, Ashfia; Phelps, Tommy J.

    2015-05-12

    The exchange of carbon dioxide for methane in natural gas hydrates is an attractive approach to harvesting CH4 for energy production while simultaneously sequestering CO2. In addition to the energy and environmental implications, the solid solution of clathrate hydrate (CH4)1-x(CO2)x·5.75H2O provides a model system to study how the distinct bonding and shapes of CH4 and CO2 influence the structure and properties of the compound. In this paper, high-resolution neutron diffraction was used to examine mixed CO2/CH4 gas hydrates. CO2-rich hydrates had smaller lattice parameters, which were attributed to the higher affinity of the CO2 molecule interacting with H2O molecules thatmore » form the surrounding cages, and resulted in a reduction in the unit-cell volume. Experimental nuclear scattering densities illustrate how the cage occupants and energy landscape change with composition. Finally, these results provide important insights on the impact and mechanisms for the structure of mixed CH4/CO2 gas hydrate.« less

  7. Advanced Lighting Program Development (BG9702800) Final Report

    SciTech Connect

    Rubinstein, Francis; Johnson, Steve

    1998-02-01

    The report presents a long-range plan for a broad-based, coordinated research, development and market transformation program for reducing the lighting energy intensities in commercial and residential buildings in California without compromising lighting quality. An effective program to advance lighting energy efficiency in California must be based on an understanding that lighting is a mature field and the lighting industry has developed many specialized products that meet a wide variety of light needs for different building types. Above all else, the lighting field is diverse and there are applications for a wide range of lighting products, systems, and strategies. Given the range of existing lighting solutions, an effective energy efficient lighting research portfolio must be broad-based and diverse to match the diversity of the lighting market itself. The belief that there is one solution--a magic bullet, such as a better lamp, for example--that will propel lighting efficiency across all uses to new heights is, in the authors' opinion, an illusion. A multi-path program is the only effective means to raising lighting efficiency across all lighting applications in all building types. This report presents a list of 27 lighting technologies and concepts (key activities) that could form the basis of a coordinated research and market transformation plan for significantly reducing lighting energy intensities in California buildings. The total 27 key activities into seven broad classes as follows: Light sources; Ballasts; Luminaires; Lighting Controls; Lighting Systems in Buildings; Human Factors and Education. Each of the above technology classes is discussed in terms of background, key activities, and the energy savings potential for the state. The report concludes that there are many possibilities for targeted research, development, and market transformation activities across all sectors of the building lighting industry. A concerted investment by the state to foster efficiency improvements in lighting systems in commercial and residential buildings would have a major positive impact on energy use and environmental quality in California.

  8. Tuning MPI on BG/Q | Argonne Leadership Computing Facility

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... that affect the behavior of MPI. This document describes some of the important ones. ... Modification of these environment variables is strongly discouraged unless the user is ...

  9. BG/Q DGEMM Performance | Argonne Leadership Computing Facility

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Energy BETO Partner Makes the 2016 CNBC Disruptor Companies List BETO Partner Makes the 2016 CNBC Disruptor Companies List August 23, 2016 - 3:16pm Addthis Carbon recycling company LanzaTech is ranked #13 on CNBC's fourth annual Disruptor 50 list, which recognizes forward-thinking start-up companies whose innovations are revolutionizing the business landscape. LanzaTech produces fuels and chemicals from industrial waste gases-capturing the gases before they are emitted into the atmosphere as

  10. Voluntary Protection Program Onsite Review, CH2M HILL Plateau Remediation Co., Inc., Hanford – Jan 2014

    Energy.gov [DOE]

    Evaluation to determine whether CH2M HILL Plateau Remediation Co., Inc., Hanford is performing at a level deserving DOE-VPP Star recognition.

  11. Investigation on thermal evaporated CH{sub 3}NH{sub 3}PbI{sub 3} thin films

    SciTech Connect

    Li, Youzhen; Xu, Xuemei; Yang, Junliang; Wang, Chenggong; Wang, Congcong; Gao, Yongli; Xie, Fangyan

    2015-09-15

    CH{sub 3}NH{sub 3}I, PbI{sub 2} and CH{sub 3}NH{sub 3}PbI{sub 3} films were fabricated by evaporation and characterized with X-ray Photoelectron Spectroscopy (XPS) and X-ray diffraction (XRD). The XPS results indicate that the PbI{sub 2} and CH{sub 3}NH{sub 3}PbI{sub 3} films are more uniform and stable than the CH{sub 3}NH{sub 3}I film. The atomic ratio of the CH{sub 3}NH{sub 3}I, PbI{sub 2} and CH{sub 3}NH{sub 3}PbI{sub 3} films are C:N:I=1.00:1.01:0.70, Pb:I= 1.00:1.91 and C: N: Pb: I = 1.29:1.07:1.00:2.94, respectively. The atomic ratio of CH{sub 3}NH{sub 3}PbI{sub 3} is very close to that of the ideal perovskite. Small angle x-ray diffraction results demonstrate that the as evaporated CH{sub 3}NH{sub 3}PbI{sub 3} film is crystalline. The valence band maximum (VBM) and work function (WF) of the CH{sub 3}NH{sub 3}PbI{sub 3} film are about 0.85eV and 4.86eV, respectively.

  12. Contract No. DE-AC02-09CH11466 Section J - Appendix F J-F-1

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    52 Contract No. DE-AC02-09CH11466 Section J - Appendix F J-F-1 Attachment J.6 APPENDIX F Contractor Resources, Commitments, and Agreements Contract No. DE-AC02-09CH11466 Modification No. 0152 Contract No. DE-AC02-09CH11466 Section J - Appendix F J-F-2 This page intentionally blank Modification No. 0152 Contract No. DE-AC02-09CH11466 Section J - Appendix F J-F-3 RESOURCES, SERVICES, AND SUPPORT PROVIDED TO PPPL Princeton University has committed substantial resources and services over the first

  13. Contract No.: DE-AC02-07CH11358 Contract Modification No. 0159

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    : DE-AC02-07CH11358 Contract Modification No. 0159 Section J, Appendix C ATTACHMENT J.3 APPENDIX C SPECIAL FINANCIAL INSTITUTION ACCOUNT AGREEMENT Applicable to the Operation of AMES Laboratory Contract No. DE-AC02-07CH11358 AMENDMENT 8 TO SPECIAL FINANCIAL INSTITUTION ACCOUNT Page 1 of 2 AGREEMENT FOR USE WITH THE PAYMENTS CLEARED FINANCING ARRANGEMENT between BANKERS TRUST COMPANY, N.A. (hereinafter referred to as the "Financial Institution"), and IOWA STATE UNIVERSITY of Science and

  14. Observation of CH4 and other Non-CO2 Green House Gas Emissions from California

    SciTech Connect

    Fischer, Marc L.; Zhao, Chuanfeng; Riley, William J.; Andrews, Arlyn C.

    2009-01-09

    In 2006, California passed the landmark assembly bill AB-32 to reduce California's emissions of greenhouse gases (GHGs) that contribute to global climate change. AB-32 commits California to reduce total GHG emissions to 1990 levels by 2020, a reduction of 25 percent from current levels. To verify that GHG emission reductions are actually taking place, it will be necessary to measure emissions. We describe atmospheric inverse model estimates of GHG emissions obtained from the California Greenhouse Gas Emissions Measurement (CALGEM) project. In collaboration with NOAA, we are measuring the dominant long-lived GHGs at two tall-towers in central California. Here, we present estimates of CH{sub 4} emissions obtained by statistical comparison of measured and predicted atmospheric mixing ratios. The predicted mixing ratios are calculated using spatially resolved a priori CH{sub 4} emissions and surface footprints, that provide a proportional relationship between the surface emissions and the mixing ratio signal at tower locations. The footprints are computed using the Weather Research and Forecast (WRF) coupled to the Stochastic Time-Inverted Lagrangian Transport (STILT) model. Integral to the inverse estimates, we perform a quantitative analysis of errors in atmospheric transport and other factors to provide quantitative uncertainties in estimated emissions. Regressions of modeled and measured mixing ratios suggest that total CH{sub 4} emissions are within 25% of the inventory estimates. A Bayesian source sector analysis obtains posterior scaling factors for CH{sub 4} emissions, indicating that emissions from several of the sources (e.g., landfills, natural gas use, petroleum production, crops, and wetlands) are roughly consistent with inventory estimates, but livestock emissions are significantly higher than the inventory. A Bayesian 'region' analysis is used to identify spatial variations in CH{sub 4} emissions from 13 sub-regions within California. Although, only

  15. Cyclic Versus Linear Isomers Produced by Reaction of the Methylidyne Radical (CH) with Small Unsaturated Hydrocarbons

    SciTech Connect

    Goulay, Fabien; Trevitt, Adam J.; Meloni, Giovanni; Selby, Talitha M.; Osborn, David L.; Taatjes, Craig A.; Vereecken, Luc; Leone, Stephen R.

    2008-12-05

    The reactions of the methylidyne radical (CH) with ethylene, acetylene, allene, and methylacetylene are studied at room temperature using tunable vacuum ultraviolet (VUV) photoionization and time-resolved mass spectrometry. The CH radicals are prepared by 248 nm multiphoton photolysis of CHBr3 at 298 K and react with the selected hydrocarbon in a helium gas flow. Analysis of photoionization efficiency versus VUV photon wavelength permits isomer-specific detection of the reaction products and allows estimation of the reaction product branching ratios. The reactions proceed by either CH insertion or addition followed by H atom elimination from the intermediate adduct. In the CH + C2H4 reaction the C3H5 intermediate decays by H atom loss to yield 70(+-8)percent allene, 30(+-8)percent methylacetylene and less than 10percent cyclopropene, in agreement with previous RRKM results. In the CH + acetylene reaction, detection of mainly the cyclic C3H2 isomer is contrary to a previous RRKM calculation that predicted linear triplet propargylene to be 90percent of the total H-atom co-products. High-level CBS-APNO quantum calculations and RRKM calculation for the CH + C2H2 reaction presented in this manuscript predict a higher contribution of the cyclic C3H2 (27.0percent) versus triplet propargylene (63.5percent) than these earlier predictions. Extensive calculations on the C3H3 and C3H2D system combined with experimental isotope ratios for the CD + C2H2 reaction indicate that H-atom assisted isomerization in the present experiments is responsible for the discrepancy between the RRKM calculations and the experimental results. Cyclic isomers are also found to represent 30(+-6)percent of the detected products in the case of CH + methylacetylene, together with 33(+-6)percent 1,2,3-butatriene and 37(+-6)percent vinylacetylene. The CH + allene reaction gives 23(+-5)percent 1,2,3-butatriene and 77(+-5)percent vinylacetylene, whereas cyclic isomers are produced below the detection limit

  16. The Controlling Mechanism for Potential Loss in CH 3 NH 3 PbBr 3 Hybrid

    Office of Scientific and Technical Information (OSTI)

    Solar Cells (Journal Article) | SciTech Connect Journal Article: The Controlling Mechanism for Potential Loss in CH 3 NH 3 PbBr 3 Hybrid Solar Cells Citation Details In-Document Search Title: The Controlling Mechanism for Potential Loss in CH 3 NH 3 PbBr 3 Hybrid Solar Cells We investigated moisture and thermal stability of MAPbBr3 perovskite material. Cubic MAPbBr3 was found to be moisture-insensitive and can avoid the thermal stability issues introduced by low-temperature phase transition

  17. DOE Cites CH2M-Washington Group Idaho for Price-Anderson Violations |

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Department of Energy M-Washington Group Idaho for Price-Anderson Violations DOE Cites CH2M-Washington Group Idaho for Price-Anderson Violations June 14, 2007 - 1:40pm Addthis WASHINGTON, DC - The U.S. Department of Energy (DOE) today notified CH2M-Washington Group Idaho (CWI) that it will fine the company $55,000 for violations of the Department's nuclear safety requirements. CWI is the prime contractor responsible for managing the Idaho Cleanup Project at the Idaho National Laboratory site.

  18. Controllable Sequential Deposition of Planar CH3NH3PbI3 Perovskite via

    Office of Scientific and Technical Information (OSTI)

    Adjustable Volume Expansion (Journal Article) | SciTech Connect Controllable Sequential Deposition of Planar CH3NH3PbI3 Perovskite via Adjustable Volume Expansion Citation Details In-Document Search Title: Controllable Sequential Deposition of Planar CH3NH3PbI3 Perovskite via Adjustable Volume Expansion Authors: Zhang, Taiyang ; Yang, Mengjin ; Zhao, Yixin ; Zhu, Kai Publication Date: 2015-06-10 OSTI Identifier: 1220666 Report Number(s): NREL/JA-5900-63455 Resource Type: Journal Article

  19. Joint DOE-CH2M News Release Media Contact: For Immediate Release:

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Joint DOE-CH2M News Release Media Contact: For Immediate Release: Destry Henderson, CH2M, (509) 376-8644, April 20, 2015 destry_j_henderson@rl.gov Mark Heeter, DOE, (509)373-1970, mark.heeter@rl.doe.gov WORKERS REMOVE LAST PENCIL TANK FROM KEY AREA OF HANFORD'S PLUTONIUM FINISHING PLANT Removal of contaminated pencil tanks brings facility one step closer toward demolition RICHLAND, Wash. - More than 50 pencil tank assemblies - some two stories tall - contaminated with chemical and radiological

  20. Long-term stable water vapor permeation barrier properties of SiN/SiCN/SiN nanolaminated multilayers grown by plasma-enhanced chemical vapor deposition at extremely low pressures

    SciTech Connect

    Choi, Bum Ho Lee, Jong Ho

    2014-08-04

    We investigated the water vapor permeation barrier properties of 30-nm-thick SiN/SiCN/SiN nanolaminated multilayer structures grown by plasma enhanced chemical vapor deposition at 7 mTorr. The derived water vapor transmission rate was 1.12 × 10{sup −6} g/(m{sup 2} day) at 85 °C and 85% relative humidity, and this value was maintained up to 15 000 h of aging time. The X-ray diffraction patterns revealed that the nanolaminated film was composed of an amorphous phase. A mixed phase was observed upon performing high resolution transmission electron microscope analysis, which indicated that a thermodynamically stable structure was formed. It was revealed amorphous SiN/SiCN/SiN multilayer structures that are free from intermixed interface defects effectively block water vapor permeation into active layer.

  1. Systematic investigation of electronic structure in BEDT-TTF based organic superconductors with Tc above 10 K; [kappa]-(BEDT-TTF)[sub 2]X (X = Cu(NCS)[sub 2], Cu[N(CN)[sub 2

    SciTech Connect

    Nakamura, Toshikazu; Nobutoki, Tomoko; Miyamoto, Masao; Tsubokura, Yuichi; Tsuchiya, Ryota; Takahashi, Toshihiro ); Kanoda, Kazushi ); Saito, Gunzi )

    1994-06-01

    The electronic structure of the title superconductors has been investigated by electrical resistivity, complex susceptibility, and electron paramagnetic resonance (EPR) measurements. The superconducting properties (pressure dependence of Tc, magnetic penetration depth, upper critical field, and so on) of these three salts are similar to each other, while transport properties in the normal state have shown a large variety in the temperature dependence. In order to clarify the electronic structure in the normal state, the EPR parameters, the spin susceptibility ([Chi][sub spin]), and the linewidth ([Delta]H[sub pp]), are compared. An anomalous temperature dependence of the g-value has been observed below 150 K in the Cu(NCS)[sub 2] and Cu(CN)[N(CN)[sub 2

  2. DETECTIONS OF C{sub 2}H, CYCLIC-C{sub 3}H{sub 2}, AND H{sup 13}CN IN NGC 1068

    SciTech Connect

    Nakajima, T.; Takano, S.; Kohno, K.; Inoue, H.

    2011-02-20

    We used the Nobeyama 45 m telescope to conduct a spectral line survey in the 3 mm band (85.1-98.4 GHz) toward one of the nearest galaxies with an active galactic nucleus (AGN), NGC 1068, and the prototypical starburst galaxy NGC 253. The beam size of this telescope is {approx} 18'', which was sufficient to spatially separate the nuclear molecular emission from the emission of the circumnuclear starburst region in NGC 1068. We detected rotational transitions of C{sub 2}H, cyclic-C{sub 3}H{sub 2}, and H{sup 13}CN in NGC 1068. These are detections of carbon-chain and carbon-ring molecules in NGC 1068. In addition, the C{sub 2}H N = 1-0 lines were detected in NGC 253. The column densities of C{sub 2}H were determined to be 3.4 x 10{sup 15} cm{sup -2} in NGC 1068 and 1.8 x 10{sup 15} cm{sup -2} in NGC 253. The column densities of cyclic-C{sub 3}H{sub 2} were determined to be 1.7 x 10{sup 13} cm{sup -2} in NGC 1068 and 4.4 x 10{sup 13} cm{sup -2} in NGC 253. We calculated the abundances of these molecules relative to CS for both NGC 1068 and NGC 253, and found that there were no significant differences in the abundances between the two galaxies. This result suggests that the basic carbon-containing molecules are either insusceptible to AGN or are tracing cold (T{sub rot} {approx} 10 K) molecular gas rather than X-ray irradiated hot gas.

  3. Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquids

    SciTech Connect

    Zhang, Y; Maginn, EJ

    2014-01-01

    Based on molecular dynamics simulations, the melting points T-m of a series of 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquids [CnMIM][PF6] with n = 2, 4, 10, 12, and 14 were studied using the free energy-based pseudosupercritical path (PSCP) method. The experimental trend that the Tm decreases with increasing alkyl chain length for ILs with short alkyl chains and increases for the ones with long alkyl chains was correctly captured. Further analysis revealed that the different trends are the results of the balance between fusion enthalpy and fusion entropy. For the ILs with short alkyl chains (ethyl and butyl groups), fusion entropy plays the dominant role so that [C4MIM][PF6], which has a larger fusion entropy due to its higher liquid phase entropy has the lower melting temperature. As for the ILs with long alkyl chains, due to the enhanced van der Waals interactions brought about by the long non-polar alkyl chains, enthalpy becomes the deciding factor and the melting points increase when the alkyl chain goes from C10 to C14. While the melting points for [C2MIM][PF6] and [C4MIM][PF6] were quantitatively predicted and the trends for the long chain ILs were captured correctly, the absolute melting points for [C10MIM][PF6], [C12MIM][PF6] and [C14MIM][PF6] were systematically overestimated in the simulations. Three possible reasons for the overestimation were studied but all ruled out. Further simulation or experimental studies are needed to explain the difference.

  4. Rotational study of the CH{sub 4}–CO complex: Millimeter-wave measurements and ab initio calculations

    SciTech Connect

    Surin, L. A.; Tarabukin, I. V.; Panfilov, V. A.; Schlemmer, S.; Kalugina, Y. N.; Faure, A.; Rist, C.; Avoird, A. van der

    2015-10-21

    The rotational spectrum of the van der Waals complex CH{sub 4}–CO has been measured with the intracavity OROTRON jet spectrometer in the frequency range of 110–145 GHz. Newly observed and assigned transitions belong to the K = 2–1 subband correlating with the rotationless j{sub CH4} = 0 ground state and the K = 2–1 and K = 0–1 subbands correlating with the j{sub CH4} = 2 excited state of free methane. The (approximate) quantum number K is the projection of the total angular momentum J on the intermolecular axis. The new data were analyzed together with the known millimeter-wave and microwave transitions in order to determine the molecular parameters of the CH{sub 4}–CO complex. Accompanying ab initio calculations of the intermolecular potential energy surface (PES) of CH{sub 4}–CO have been carried out at the explicitly correlated coupled cluster level of theory with single, double, and perturbative triple excitations [CCSD(T)-F12a] and an augmented correlation-consistent triple zeta (aVTZ) basis set. The global minimum of the five-dimensional PES corresponds to an approximately T-shaped structure with the CH{sub 4} face closest to the CO subunit and binding energy D{sub e} = 177.82 cm{sup −1}. The bound rovibrational levels of the CH{sub 4}–CO complex were calculated for total angular momentum J = 0–6 on this intermolecular potential surface and compared with the experimental results. The calculated dissociation energies D{sub 0} are 91.32, 94.46, and 104.21 cm{sup −1} for A (j{sub CH4} = 0), F (j{sub CH4} = 1), and E (j{sub CH4} = 2) nuclear spin modifications of CH{sub 4}–CO, respectively.

  5. Time resolved infrared studies of C-H bond activation by organometallics

    SciTech Connect

    Asplund, M.C. |

    1998-06-01

    This work describes how step-scan Fourier Transform Infrared spectroscopy and visible and near infrared ultrafast lasers have been applied to the study of the photochemical activation of C-H bonds in organometallic systems, which allow for the selective breaking of C-H bonds in alkanes. The author has established the photochemical mechanism of C-H activation by Tp{sup *}Rh(CO){sub 2}(Tp{sup *} = HB-Pz{sup *}{sub 3}, Pz = 3,5-dimethylpyrazolyl) in alkane solution. The initially formed monocarbonyl forms a weak solvent complex, which undergoes a change in Tp{sup *} ligand connectivity. The final C-H bond breaking step occurs at different time scales depending on the structure of the alkane. In linear solvents, the time scale is <50 ns and cyclic alkanes is {approximately}200 ps. The reactivity of the Tp{sup *}Rh(CO){sub 2} system has also been studied in aromatic solvents. Here the reaction proceeds through two different pathways, with very different time scales. The first proceeds in a manner analogous to alkanes and takes <50 ns. The second proceeds through a Rh-C-C complex, and takes place on a time scale of 1.8 {micro}s.

  6. HA' R$,kAW CH EM I CAL CO,M i=ANY A

    Office of Legacy Management (LM)

    TH Ii ' HA' R,kAW CH EM I CAL CO,M iANY A December 30, 1955 U. S. Atomic Energy Commission Oak Ridge OperationwOfflce Post Office Box "E" Oak Ridge, Tennessee Attention: Mr. T. ...

  7. Magneto-optically modulated CH/sub 3/OH laser for Faraday rotation measurements in tokamaks

    SciTech Connect

    Mansfield, D.K.; Johnson, L.C.

    1981-07-01

    Distortion-free intracavity polarization modulation of an optically pumped CH/sub 3/OH laser is shown to be viable. The possible use of this modulation technique to make a multichannel Faraday rotation measurement on a Tokamak device is discussed. In addition, the CdTe Faraday modulator employed in this study is shown to have an anomalously large Verdet constant.

  8. X-ray Thomson scattering measurements of temperature and density from multi-shocked CH capsules

    DOE PAGES [OSTI]

    Fletcher, L. B.; Glenzer, S. H.; Kritcher, A.; Pak, A.; Ma, T.; Doppner, T.; Fortmann, C.; Divol, L.; Landen, O. L.; Vorberger, J.; et al

    2013-05-24

    Proof-of-principle measurements of the electron densities, temperatures, and ionization states of spherically compressed multi-shocked CH (polystyrene) capsules have been achieved using spectrally resolved x-ray Thomson scattering. A total energy of 13.5 kJ incident on target is used to compress a 70 μm thick CH shell above solid-mass density using three coalescing shocks. Separately, a laser-produced zinc He-α x-ray source at 9 keV delayed 200 ps-800 ps after maximum compression is used to probe the plasma in the non-collective scattering regime. The data show that x-ray Thomson scattering enables a complete description of the time-dependent hydrodynamic evolution of shock-compressed CH capsules,more » with a maximum measured density of ρ > 6 g cm–3. Additionally, the results demonstrate that accurate measurements of x-ray scattering from bound-free transitions in the CH plasma demonstrate strong evidence that continuum lowering is the primary ionization mechanism of carbon L-shell electrons.« less

  9. MW and FTFIR transitions of {sup 13}CH{sub 3}OH revisited and review of MW spectra of CH{sub 3}OH and {sup 13}CH{sub 3}OH of astrophysical interest

    SciTech Connect

    Xu, Li-Hong; Walsh, M.S.; Lees, R.M.

    1996-12-31

    Microwave (MW), millimeter-wave (MMW) and Fourier-transform far-infrared (FTFIR) transitions in the first two torsional states (v{sub t} = 0 below the barrier and v{sub t} = 1 straddling the barrier) of the ground vibrational state of C-13 methanol have been globally treated and successfully fitted to within assigned measurement uncertainties using a program (I. Kleiner and M. Godefroid private communication) originally designed for acetaldehyde (CH{sub 3}CHO) based on the formalism of Herbst et al. The {sup 13}CH{sub 3}OH data set (v {sub t} {le} 1, J {le} 20, K{sub max} {le} 14) contains 725 MW and MMW lines, assigned a {+-}50 kHz measurement uncertainty apart from a few K-doublet lines, and 6283 FTFIR lines each assigned an uncertainty of {+-}0.0002 cm{sup -1} = {+-}6 MHz. A very satisfactory convergent fit has been achieved using 55 adjustable and 2 fixed parameters, yielding an overall weighted standard deviation of 0.962. Calculations employing the parameters from the final fit reveal possible C-13 assignments for 28 lines appearing in natural abundance in the newly-measured methanol microwave atlas from 7 to 200 GHz compiled by the group of K. Takagi at Toyama University.

  10. Turbulence and combustion interaction: High resolution local flame front structure visualization using simultaneous single-shot PLIF imaging of CH, OH, and CH{sub 2}O in a piloted premixed jet flame

    SciTech Connect

    Li, Z.S.; Li, B.; Sun, Z.W.; Alden, M. [Division of Combustion Physics, Lund University, P.O. Box 118, S-221 00 Lund (Sweden); Bai, X.S. [Division of Fluid Mechanics, Lund University, P.O. Box 118, S-221 00 Lund (Sweden)

    2010-06-15

    High resolution planar laser-induced fluorescence (PLIF) was applied to investigate the local flame front structures of turbulent premixed methane/air jet flames in order to reveal details about turbulence and flame interaction. The targeted turbulent flames were generated on a specially designed coaxial jet burner, in which low speed stoichiometric gas mixture was fed through the outer large tube to provide a laminar pilot flame for stabilization of the high speed jet flame issued through the small inner tube. By varying the inner tube flow speed and keeping the mixture composition as that of the outer tube, different flames were obtained covering both the laminar and turbulent flame regimes with different turbulent intensities. Simultaneous CH/CH{sub 2}O, and also OH PLIF images were recorded to characterize the influence of turbulence eddies on the reaction zone structure, with a spatial resolution of about 40 {mu}m and temporal resolution of around 10 ns. Under all experimental conditions, the CH radicals were found to exist only in a thin layer; the CH{sub 2}O were found in the inner flame whereas the OH radicals were seen in the outer flame with the thin CH layer separating the OH and CH{sub 2}O layers. The outer OH layer is thick and it corresponds to the oxidation zone and post-flame zone; the CH{sub 2}O layer is thin in laminar flows; it becomes broad at high speed turbulent flow conditions. This phenomenon was analyzed using chemical kinetic calculations and eddy/flame interaction theory. It appears that under high turbulence intensity conditions, the small eddies in the preheat zone can transport species such as CH{sub 2}O from the reaction zones to the preheat zone. The CH{sub 2}O species are not consumed in the preheat zone due to the absence of H, O, and OH radicals by which CH{sub 2}O is to be oxidized. The CH radicals cannot exist in the preheat zone due to the rapid reactions of this species with O{sub 2} and CO{sub 2} in the inner-layer of the

  11. Rare-earth transition-metal gallium chalcogenides RE{sub 3}MGaCh{sub 7} (M=Fe, Co, Ni; Ch=S, Se)

    SciTech Connect

    Rudyk, Brent W.; Stoyko, Stanislav S.; Oliynyk, Anton O.; Mar, Arthur

    2014-02-15

    Six series of quaternary rare-earth transition-metal chalcogenides RE{sub 3}MGaCh{sub 7} (M=Fe, Co, Ni; Ch=S, Se), comprising 33 compounds in total, have been prepared by reactions of the elements at 1050 °C (for the sulphides) or 900 °C (for the selenides). They adopt noncentrosymmetric hexagonal structures (ordered Ce{sub 3}Al{sub 1.67}S{sub 7}-type, space group P6{sub 3}, Z=2) with cell parameters in the ranges of a=9.5–10.2 Å and c=6.0–6.1 Å for the sulphides and a=10.0–10.5 Å and c=6.3–6.4 Å for the selenides as refined from powder X-ray diffraction data. Single-crystal structures were determined for five members of the sulphide series RE{sub 3}FeGaS{sub 7} (RE=La, Pr, Tb) and RE{sub 3}CoGaS{sub 7} (RE=La, Tb). The highly anisotropic crystal structures consist of one-dimensional chains of M-centred face-sharing octahedra and stacks of Ga-centred tetrahedra all pointing in the same direction. Magnetic measurements on the sulphides reveal paramagnetic behaviour in some cases and long-range antiferromagnetic behaviour with low Néel temperatures (15 K or lower) in others. Ga L-edge XANES spectra support the presence of highly cationic Ga tetrahedral centres with a tendency towards more covalent Ga–Ch character on proceeding from the sulphides to the selenides. Band structure calculations on La{sub 3}FeGaS{sub 7} indicate that the electronic structure is dominated by Fe 3d-based states near the Fermi level. - Graphical abstract: The series of chalcogenides RE{sub 3}MGaS{sub 7}, which form for a wide range of rare-earth and transition metals (M=Fe, Co, Ni), adopt highly anisotropic structures containing chains of M-centred octahedra and stacks of Ga-centred tetrahedra. Display Omitted - Highlights: • Six series (comprising 33 compounds) of chalcogenides RE{sub 3}MGaCh{sub 7} were prepared. • They adopt noncentrosymmetric hexagonal structures with high anisotropy. • Most compounds are paramagnetic; some show antiferromagnetic ordering. • Ga L

  12. Communication: Photodissociation of CH{sub 3}CHO at 308 nm: Observation of H-roaming, CH{sub 3}-roaming, and transition state pathways together along the ground state surface

    SciTech Connect

    Li, Hou-Kuan; Tsai, Po-Yu; Hung, Kai-Chan; Kasai, Toshio; Lin, King-Chuen

    2015-01-28

    Following photodissociation of acetaldehyde (CH{sub 3}CHO) at 308 nm, the CO(v = 1–4) fragment is acquired using time-resolved Fourier-transform infrared emission spectroscopy. The CO(v = 1) rotational distribution shows a bimodal feature; the low- and high-J components result from H-roaming around CH{sub 3}CO core and CH{sub 3}-roaming around CHO radical, respectively, in consistency with a recent assignment by Kable and co-workers (Lee et al., Chem. Sci. 5, 4633 (2014)). The H-roaming pathway disappears at the CO(v ≥ 2) states, because of insufficient available energy following bond-breaking of H + CH{sub 3}CO. By analyzing the CH{sub 4} emission spectrum, we obtained a bimodal vibrational distribution; the low-energy component is ascribed to the transition state (TS) pathway, consistent with prediction by quasiclassical trajectory calculations, while the high-energy component results from H- and CH{sub 3}-roamings. A branching fraction of H-roaming/CH{sub 3}-roaming/TS contribution is evaluated to be (8% ± 3%)/(68% ± 10%)/(25% ± 5%), in which the TS pathway was observed for the first time. The three pathways proceed concomitantly along the electronic ground state surface.

  13. High-resolution spectroscopy of jet-cooled CH{sub 5}{sup +}: Progress

    SciTech Connect

    Savage, C.; Dong, F.; Nesbitt, D. J.

    2015-01-22

    Protonated methane (CH{sub 5}{sup +}) is thought to be a highly abundant molecular ion in interstellar medium, as well as a potentially bright μwave- mm wave emitter that could serve as a tracer for methane. This paper describes progress and first successful efforts to obtain a high resolution, supersonically cooled spectrum of CH{sub 5}{sup +} in the 2900-3100 cm{sup −1} region, formed in a slit supersonic discharge at low jet temperatures and with sub-Doppler resolution. Short term precision in frequency measurement (< 5 MHz on an hour time scale) is obtained from a thermally controlled optical transfer cavity servoloop locked onto a frequency stabilized HeNe laser. Long term precision (< 20 MHz day-to-day) due to pressure, temperature and humidity dependent index of refraction effects in the optical transfer cavity is also present and discussed.

  14. CO2 CH4 flux Air temperature Soil temperature and Soil moisture, Barrow, Alaska 2013 ver. 1

    SciTech Connect

    Margaret Torn

    2015-01-14

    This dataset consists of field measurements of CO2 and CH4 flux, as well as soil properties made during 2013 in Areas A-D of Intensive Site 1 at the Next-Generation Ecosystem Experiments (NGEE) Arctic site near Barrow, Alaska. Included are i) measurements of CO2 and CH4 flux made from June to September (ii) Calculation of corresponding Gross Primary Productivity (GPP) and CH4 exchange (transparent minus opaque) between atmosphere and the ecosystem (ii) Measurements of Los Gatos Research (LGR) chamber air temperature made from June to September (ii) measurements of surface layer depth, type of surface layer, soil temperature and soil moisture from June to September.

  15. CO2 CH4 flux Air temperature Soil temperature and Soil moisture, Barrow, Alaska 2013 ver. 1

    DOE Data Explorer

    Margaret Torn

    This dataset consists of field measurements of CO2 and CH4 flux, as well as soil properties made during 2013 in Areas A-D of Intensive Site 1 at the Next-Generation Ecosystem Experiments (NGEE) Arctic site near Barrow, Alaska. Included are i) measurements of CO2 and CH4 flux made from June to September (ii) Calculation of corresponding Gross Primary Productivity (GPP) and CH4 exchange (transparent minus opaque) between atmosphere and the ecosystem (ii) Measurements of Los Gatos Research (LGR) chamber air temperature made from June to September (ii) measurements of surface layer depth, type of surface layer, soil temperature and soil moisture from June to September.

  16. Contract DE-AC02-07CH11358 Modifications Language Changes

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    AC02-07CH11358 Modifications Language Changes Modification 204 October 05, 2016 Part III, Section J - List of Attachments * Attachment No. J.2, Appendix B - Performance Evaluation Measurement Plan (PEMP) (replaced Mod 183) Modification 200 August 18, 2016 Part I, Section H - Special Contract Requirements (replace Mod 192) Part II, Section I - Contract Clauses (replaced Mod 192) Part III, Section J - List of Attachments * Attachment No. J.5, Appendix E - Ames Laboratory Department of Energy

  17. Asymmetric Intramolecular Alkylation of Chiral Aromatic Imines via Catalytic C-H Bond Activation

    SciTech Connect

    Watzke, Anja; Wilson, Rebecca; O'Malley, Steven; Bergman, Robert; Ellman, Jonathan

    2007-04-16

    The asymmetric intramolecular alkylation of chiral aromatic aldimines, in which differentially substituted alkenes are tethered meta to the imine, was investigated. High enantioselectivities were obtained for imines prepared from aminoindane derivatives, which function as directing groups for the rhodium-catalyzed C-H bond activation. Initial demonstration of catalytic asymmetric intramolecular alkylation also was achieved by employing a sterically hindered achiral imine substrate and catalytic amounts of a chiral amine.

  18. 10 CFR Ch. III (1-1-11 Edition) Pt. 851, App. B

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    2 10 CFR Ch. III (1-1-11 Edition) Pt. 851, App. B must meet the applicable electrical safety codes and standards referenced in § 851.23. 11. NANOTECHNOLOGY SAFETY-RESERVED The Department has chosen to reserve this section since policy and procedures for nano- technology safety are currently being devel- oped. Once these policies and procedures have been approved, the rule will be amended to include them through a rulemaking con- sistent with the Administrative Procedure Act. 12. WORKPLACE

  19. The U.S. Department of Energy and contractor CH2M HILL Plateau Remediation

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    6 . The U.S. Department of Energy and contractor CH2M HILL Plateau Remediation Company manage the Waste Encapsulation and Storage Facility at the Hanford Site in southeast Washington state. Waste Encapsulation and Storage Facility Background The Waste Encapsulation and Storage Facility (WESF) provides safe and compliant underwater storage for 1,936 highly radioactive capsules containing the elements cesium and strontium. In the 1970s, radioactive isotopes of the chemical elements cesium and

  20. New directions for QA in basic research: The Fermilab/DOE-CH experience

    SciTech Connect

    Bodnarczuk, M.

    1989-09-01

    This paper addresses the underlying problems involved in developing institution-wide QA programs at DOE funded basic research facilities, and suggests concrete ways in which QA professionals and basic researchers can find common ground in describing and analyzing those activities to the satisfaction of both communities. The paper is designed to be a springboard into workshop discussions which can define a path for developing institution-wide QA programs based on the experience gained with DOE-CH and Fermilab.

  1. Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH4 on Pt(111)

    DOE PAGES [OSTI]

    Guo, Han; Jackson, Bret

    2016-05-13

    A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore CH4 dissociation on Pt(111). Computed sticking probabilities for molecules in the ground, 1v3 and 2v3, states are in very good agreement with the available experimental data, reproducing the variation in reactivity with collision energy and vibrational state. As was found in similar studies on Ni(100) and Ni(111), exciting the 1v1 symmetric stretch of CH4 is more effective at promoting the dissociative chemisorption of CH4 than exciting the 1v3 antisymmetric stretch. This behavior is explained in terms of symmetry, mode-softening, and nonadiabatic transitions between vibrationally adiabaticmore » states. We find that the efficacies of the bending modes for promoting reaction are reasonably large, and similar to the 1v3 state. The vibrational efficacies for promoting reaction on Ni(111) are larger than for reaction on Pt(111), due to the larger nonadiabatic couplings. As a result, our computed sticking probabilities are in good agreement with results from recent ab initio molecular dynamics and reactive force field studies.« less

  2. Communication: Ultraviolet photodissociation dynamics of the simplest Criegee intermediate CH{sub 2}OO

    SciTech Connect

    Lehman, Julia H.; Li, Hongwei; Beames, Joseph M.; Lester, Marsha I.

    2013-10-14

    The velocity and angular distributions of O {sup 1}D photofragments arising from UV excitation of the CH{sub 2}OO intermediate on the B {sup 1}A??X {sup 1}A? transition are characterized using velocity map ion imaging. The anisotropic angular distribution yields the orientation of the transition dipole moment, which reflects the ?*?? character of the electronic transition associated with the COO group. The total kinetic energy release distributions obtained at several photolysis wavelengths provide detail on the internal energy distribution of the formaldehyde cofragments and the dissociation energy of CH{sub 2}OO X {sup 1}A? to O {sup 1}D + H{sub 2}CO X {sup 1}A{sub 1}. A common termination of the total kinetic energy distributions, after accounting for the different excitation energies, gives an upper limit for the CH{sub 2}OO X {sup 1}A? dissociation energy of D{sub 0}? 54 kcal mol{sup ?1}, which is compared with theoretical predictions including high level multi-reference ab initio calculations.

  3. Location of gap nodes in the organic superconductors {kappa}-(ET){sub 2}Cu(NCS){sub 2} and {kappa}-(ET){sub 2}Cu[N(CN){sub 2}Br determined by magnetocalorimetry.

    SciTech Connect

    Malone, L.; Taylor, O. J.; Schlueter, J. A.; Carrington, A.; Materials Science Division; Univ. Bristol

    2010-07-16

    We report specific-heat measurements of the organic superconductors {kappa}-(ET){sub 2}Cu(NCS){sub 2} and {kappa}-(ET){sub 2}Cu[N(CN){sub 2}]Br. When the magnetic field is rotated in the highly conducting planes at low temperature (T = 0.4 K), we observe clear oscillations of specific heat which have a strong fourfold component. The observed strong field and temperature dependence of this fourfold component identifies it as originating from nodes in the superconducting energy gap which point along the in-plane crystal axes (d{sub xy} symmetry).

  4. ch_8

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Occupational Health and Safety Impacts - New Information - 8-3 DOEEIS-0287 Idaho HLW & FD EIS TABLE OF CONTENTS (continued) Section Appendix C.4 Facility Accidents C.4.1 Facility...

  5. ch_13

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    10-9, 10-11, 11-5, 11-83, C.8-5, C.8-17, C.8-18, C.8-46 13-3 DOEEIS-0287 Idaho HLW & FD EIS I incidental waste (also waste incidental to reprocessing) - iii, 2-8, 2-9, 2-10,...

  6. ch_2

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    there are known or suspected releases of hazardous sub- stances into the environment and (2) safely man- age contaminated surplus nuclear facilities as they are decommissioned. ...

  7. ch_12

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... The Honorable C.W. "Bill" Young Chairman Committee on Appropriations The Honorable David Obey Ranking Minority ... Louisiana State University Mr. Grady Cox Mr. Mike Crane Mr. ...

  8. ch_4

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    58 Affected Environment 4.9.1 PLANT COMMUNITIES AND ASSOCIATIONS INEEL lies within a cool ... Research Foundation to determine the effects of introduc- ing a non-native plant species. ...

  9. ch_2

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    The Tank Farm consists of storage tanks, tank vaults, interconnecting waste transfer ... several small buildings that contain instrumenta- tion and equipment for the waste tanks. ...

  10. ch_5

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    This could require removal of all buildings, vaults, tanks, transfer piping, and ... razed and most below-ground structures (tanks, vaults, and transfer piping) would be ...

  11. ch_3

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Idaho HLW & FD EIS except the pillar and panel tanks) would be full of mixed transuranic ... to operate to allow the pillar and panel tanks to be taken out of service in 2003. The ...

  12. ch_9

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... Engineering Laboratory Environmental Restoration and Waste Management Programs EIS TWRS EIS Tank Waste Remediation System EIS Yucca Mountain EIS EIS for a Geologic Repository ...

  13. ch_3

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    and treatment technologies to both the mixed transuranic wasteSBW and mixed HLW cal- cine. The products resulting from these differ- ent technologies would be managed as...

  14. ch_11

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... 11-33 III.D.2.a Hot Isostatic Pressed Waste ... 11-52 IV.D Performance Based Closure with Low-level ... Air Quality 11-75 VIII.C Water Resources 11-78 VIII.D ...

  15. ch_5

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    45 DOEEIS-0287 Idaho HLW & FD EIS 5.3.4.2 Existing Facilities Associated with High-Level Waste Management The facilities in this group are those that have historically been used...

  16. ch_4

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    1998, INEEL contracts paid $1.4 million to the State of Idaho in Idaho sales taxes and an additional $0.9 million in Idaho franchise tax. 4.4 Cultural Resources 4.4.1 CULTURAL RESOURCE MANAGEMENT AND CONSULTATION AT INEEL Cultural resources at INEEL include archaeolog- ical and historic resources, such as prehistoric camp sites and historic buildings and trails, as well as the plants, animals, physical locations, and other features of INEEL environment impor- tant to the culture of the

  17. ch_4

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    18 Affected Environment visual range of the Fort Hall Indian Reservation. The Bitterroot, Lemhi, and Lost River mountain ranges are visible to the north and west of INEEL. East Butte and Middle Butte can be seen near the southern boundary, while Circular and Antelope Buttes are visible to the northeast. Smaller volcanic buttes dot the natural landscape of INEEL, providing a striking contrast to the relatively flat ground surface. The viewscape in general consists of terrain dominated by sage-

  18. ch_4

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    40 Affected Environment playas 15 to 20 miles northeast of INTEC, where the water infiltrates. The water in Birch Creek and the Little Lost River is diverted in summer months for irriga- tion prior to reaching INEEL. During periods of unusually high precipitation or rapid snow melt, water from Birch Creek and the Little Lost River may enter INEEL from the northwest and infil- trate the ground, recharging the underlying aquifer. 4.8.1.2 Local Drainage INTEC is located on an alluvial plain

  19. ch_4

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    47 DOE/EIS-0287 Idaho HLW & FD EIS 4.8.2 SUBSURFACE WATER Subsurface water at INEEL occurs in the under- lying Snake River Plain Aquifer and the vadose zone (area of unsaturated soil and material above the aquifer). This section describes the regional and local hydrogeology, vadose zone hydrology, perched water, and subsurface water quality. 4.8.2.1 Regional Hydrogeology INEEL overlies the Snake River Plain Aquifer as shown in Figure 4-12. This aquifer is the major source of drinking water

  20. ch_5

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    22 5.2.6 AIR RESOURCES Air pollutant emissions associated with construction and operation of facilities to support the waste processing al- ternatives could affect the air resources in the region of the INEEL. DOE characterized air emission rates and calculated maximum consequences at onsite and offsite locations from projects associated with proposed waste processing alternatives. The assessments include emis- sions from stationary sources (facility stacks); fugitive sources from construction

  1. ch_5

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    44 Environmental Consequences 5.2.7 WATER RESOURCES This section presents potential water resource impacts from implement- ing the proposed waste processing alternatives described in Chapter 3. Section 5.2.14 dis- cusses potential impacts to INEEL water resources from accidents or unusual natural phe- nomena such as earth- quakes. Appendix C.9 discusses potential long- term impacts to INEEL water resources from facility closure. Because the Minimum INEEL Processing Alternative would involve

  2. ch_5

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    HLW & FD EIS 5-73 DOE/EIS-0287 tion dose to the nonin- volved worker and maximally exposed offsite individual and the collective dose to the population residing within 50 miles of INTEC. The radiation dose values for the var- ious alternatives were then multiplied by the dose-to-risk conversion factors, which are based on the 1993 Limitations of Exposure to Ionizing Radiation (NCRP 1993). DOE has adopted these risk fac- tors of 0.0005 and 0.0004 latent cancer fatality (LCF) for each

  3. ch_9

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

  4. ch_5

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... 5,000 millirem per year, as specified in 10 CFR 835.202.) Nonradiological impacts are illustrated in Figures 5.3-2 (for criteria pollutants) and 5.3-3 (for toxic air pollutants). ...

  5. ch_3

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... A temporary increase in sediment loads in stormwater runoff would be expected as a result ... A temporary increase in sediment loads in stormwater runoff would be expected as a result ...

  6. ch_6

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... Citation - Waste incidental to reprocessing by citation includes spent nuclear fuel reprocessing plant wastes that meet the "incidental waste" description included in the Notice of ...

  7. ch_3

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... (such as that at the Nevada Test Site) as the final ... Using this non-thermal technology would allow the mixed ... could result in waste stratification and precipitation. ...

  8. ch_4

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    and Jefferson counties in southeastern Idaho. ... INEEL facility and program operations associated with energy research and waste ... The largest cities in the region of influence ...

  9. ch_2

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    B B ackgr ackgr ound ound The Idaho National Engineering and Environmental Laboratory (INEEL) cur- rently manages waste associated with the processing of spent nuclear reactor ...

  10. ch_7

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    the Atomic Energy Act and the Resource Conservation and Recovery Act (RCRA) respectively. ... By-product material is exempt from regulation under the Resource Conservation and Recovery ...

  11. ch_4

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... Depth of contaminated soils ranges from surface to nearly 50 feet. b. Source: Data from ... although terrain fea- tures near some locations cause variations from this flow regime. ...

  12. ch_10

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... D&D, waste management, construction engineering, Quality Engineering and audit of NQA-1 programs Facility Disposition Robert Starck B.S., Zoology, 1975 15 years environmental ...

  13. ch_5

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... cific plans and waste accords (e.g., Tri-Party ... disturbed, resources used (energy, services, and so forth), ... Significant Deterioration Amendments to the Clean Air Act. ...

  14. ch_1

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... The Nuclear Waste Policy Act of 1982, as amended, determined that a geological repository ... obtain- ing representative con- stituent samples from the large volumes of mixed ...

  15. ch_3

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Idaho HLW & FD EIS poured into Savannah River Site-type stainless steel canisters. Figure ... The steam reformed product would be packaged in Savannah River Site-type stainless steel ...

  16. ch_9

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... DOC (U.S. Department of Commerce), 2000a, Race and Hispanic or Latino: 2000. Census 2000 Redistricting Data (Public Law 94-171) Summary File: Idaho - County, Economics and ...

  17. ch_4

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    based on annual exposure for 1995, 1996, and 1999. Based on 1990 U.S. Census Bureau data, the surrounding popula- tion consisted of approximately 120,000 people within a ...

  18. Facile fabrication of large-grain CH3NH3PbI3-xBrx films for high-efficiency

    Office of Scientific and Technical Information (OSTI)

    solar cells via CH3NH3Br-selective Ostwald ripening (Journal Article) | SciTech Connect Facile fabrication of large-grain CH3NH3PbI3-xBrx films for high-efficiency solar cells via CH3NH3Br-selective Ostwald ripening Citation Details In-Document Search Title: Facile fabrication of large-grain CH3NH3PbI3-xBrx films for high-efficiency solar cells via CH3NH3Br-selective Ostwald ripening Organometallic halide perovskite solar cells (PSCs) have shown great promise as a low-cost, high-efficiency

  19. Facile fabrication of large-grain CH3NH3PbI3-xBrx films for high-efficiency

    Office of Scientific and Technical Information (OSTI)

    solar cells via CH3NH3Br-selective Ostwald ripening (Journal Article) | DOE PAGES Facile fabrication of large-grain CH3NH3PbI3-xBrx films for high-efficiency solar cells via CH3NH3Br-selective Ostwald ripening Title: Facile fabrication of large-grain CH3NH3PbI3-xBrx films for high-efficiency solar cells via CH3NH3Br-selective Ostwald ripening Organometallic halide perovskite solar cells (PSCs) have shown great promise as a low-cost, high-efficiency photovoltaic technology. Structural and

  20. Aerobic C-H Acetoxylation of 8-Methylquinoline in PdII-Pyridinecarboxylic Acid Systems: Some Structure-Reactivity Relationships

    SciTech Connect

    Wang, Daoyong; Zavalij, Peter Y.; Vedernikov, Andrei N.

    2013-09-09

    Catalytic oxidative CH acetoxylation of 8-methylquinoline as a model substrate with O2 as oxidant was performed using palladium(II) carboxylate catalysts derived from four different pyridinecarboxylic acids able to form palladium(II) chelates of different size. A comparison of the rates of the substrate CH activation and the O2 activation steps shows that the CH activation step is rate-limiting, whereas the O2 activation occurs at a much faster rate already at 20 C. The chelate ring size and the chelate ring strain of the catalytically active species are proposed to be the key factors affecting the rate of the CH activation.

  1. Low Surface Recombination Velocity in Solution-Grown CH3NH3PbBr3 Perovskite

    Office of Scientific and Technical Information (OSTI)

    Single Crystal (Journal Article) | DOE PAGES Low Surface Recombination Velocity in Solution-Grown CH3NH3PbBr3 Perovskite Single Crystal Title: Low Surface Recombination Velocity in Solution-Grown CH3NH3PbBr3 Perovskite Single Crystal Organic-inorganic hybrid perovskites are attracting intense research effort due to their impressive performance in solar cells. While the carrier transport parameters such as mobility and bulk carrier lifetime shows sufficient characteristics, the surface

  2. Temperature measurement of an atmospheric pressure arc discharge plasma jet using the diatomic CN (B {sup 2}{sigma}{sup +}-X {sup 2}{sigma}{sup +}, violet system) molecular spectra

    SciTech Connect

    Moon, Se Youn; Kim, D. B.; Gweon, B.; Choe, W.

    2009-03-01

    The CN (B {sup 2}{sigma}{sup +}-X {sup 2}{sigma}{sup +}) molecular emission spectrum is used to measure both the vibrational and rotational temperatures in atmospheric pressure arc jet discharges. The vibrational and rotational temperature effects on the synthetic diatomic molecular spectra were investigated from the (v{sup '},v{sup ''})=(0,0) band to the (5,5) band. The temperatures obtained from the synthetic spectra compared with the experimental result of a low-frequency arc discharge show a vibrational temperature of (4250-5010) K and a rotational temperature of (3760-3980) K for the input power in the range of (80-280) W. As the (0,0) band is isolated from other vibrational transition bands, determination of the rotational temperature is possible based only on the (0,0) band, which simplifies the temperature measurement. From the result, it was found that the CN molecular spectrum can be used as a thermometer for atmospheric pressure plasmas containing carbon and nitrogen.

  3. Contract No. DE-AC02-07CH11358 Contract Modification No. 0192

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Contract Modification No. 0192 Section J Appendix H ATTACHMENT J.8 APPENDIX H SMALL BUSINESS SUBCONTRACTING PLAN Applicable to the Operation of AMES Laboratory Contract No. DE-AC02-07CH11358 'I'Hv. Ames Laboratory CtNrlng M*t*rl*l* & En*rgy So/utlotJI U ~ S, 0 £ J 1 A HT.M!NT C H' BNE UGY 2016 Subcontracting Plan Contractor: Ames Laboratory atlowa State Univers'ity (in eSRS a fowa State Equities Corporation) Address: 224 TASF, Ames IA 50011-3020 Solicitation or Contract Number: DE

  4. Contract No. DE-AC02-07CH11358 Section E Contract Modification No. 133

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    E Contract Modification No. 133 i PART I SECTION E INSPECTION AND ACCEPTANCE PAGE NO. E.1 - FAR 52.246-9 - INSPECTION OF RESEARCH AND DEVELOPMENT (SHORT FORM) (APR 1984) E-1 E.2 - CERTIFICATION E-1 Contract No. DE-AC02-07CH11358 Section E Contract Modification No.133 E-1 PART I SECTION E - INSPECTION AND ACCEPTANCE E.1 - FAR 52.246-9 - INSPECTION OF RESEARCH AND DEVELOPMENT (SHORT FORM) (APR 1984) The Government has the right to inspect and evaluate the work performed or being performed under

  5. Contract No. DE-AC02-07CH11358 Section F Contract Modification No. 0139

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    F Contract Modification No. 0139 i PART I SECTION F DELIVERIES OR PERFORMANCE TABLE OF CONTENTS PAGE NO. F.1 - PERIOD OF PERFORMANCE F-1 F.2 - AWARD TERM INCENTIVE (SPECIAL) F-1 F.3 - FAR 52.242-15 - STOP WORK ORDER (AUG 1989) - ALTERNATE I (APR 1984) F-4 F.4 - STOP WORK AND SHUTDOWN AUTHORITY F-5 F.5 - PRINCIPAL PLACE OF PERFORMANCE F-5 Contract No. DE-AC02-07CH11358 Section F Contract Modification No. 0139 F-1 PART I SECTION F - DELIVERIES OR PERFORMANCE F.1 - PERIOD OF PERFORMANCE (a) This

  6. ASSESSMENT REPORT Audit Coverage of Cost Allowability for URS | CH2M Oak Ridge LLC During

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    for URS | CH2M Oak Ridge LLC During Fiscal Years 2011, 2012, and 2013 Under Department of Energy Contract No. DE-SC0004645 OAI-V-16-09 June 2016 U.S. Department of Energy Office of Inspector General Office of Audits and Inspections Department of Energy Washington, DC 20585 June 10, 2016 MEMORANDUM FOR THE MANAGER, OAK RIDGE OFFICE OF ENVIRONMENTAL MANAGEMENT FROM: Debra K. Solmonson Deputy Assistant Inspector General for Audits and Inspections Office of Inspector General SUBJECT: INFORMATION:

  7. THE CHANDRA ACIS SURVEY OF M33 (ChASeM33): THE FINAL SOURCE CATALOG

    SciTech Connect

    Tuellmann, R.; Gaetz, T. J.; Plucinsky, P. P.; Challis, P.; Edgar, R. J.; Kirshner, R. P.; Kuntz, K. D.; Blair, W. P.; Williams, B. F.; Pietsch, W.; Haberl, F.; Long, K. S.; Sasaki, M.; Winkler, P. F.; Pannuti, T. G.; Helfand, D. J.; Hughes, J. P.; Mazeh, T.; Shporer, A.

    2011-04-01

    This study presents the final source catalog of the Chandra ACIS Survey of M33 (ChASeM33). With a total exposure time of 1.4 Ms, ChASeM33 covers {approx}70% of the D{sub 25} isophote (R {approx} 4.0 kpc) of M33 and provides the deepest, most complete, and detailed look at a spiral galaxy in X-rays. The source catalog includes 662 sources, reaches a limiting unabsorbed luminosity of {approx}2.4x10{sup 34} erg s{sup -1} in the 0.35-8.0 keV energy band, and contains source positions, source net counts, fluxes and significances in several energy bands, and information on source variability. The analysis challenges posed by ChASeM33 and the techniques adopted to address these challenges are discussed. To constrain the nature of the detected X-ray source, hardness ratios were constructed and spectra were fit for 254 sources, follow-up MMT spectra of 116 sources were acquired, and cross-correlations with previous X-ray catalogs and other multi-wavelength data were generated. Based on this effort, 183 of the 662 ChASeM33 sources could be identified. Finally, the luminosity function (LF) for the detected point sources as well as the one for the X-ray binaries (XRBs) in M33 is presented. The LFs in the soft band (0.5-2.0 keV) and the hard band (2.0-8.0 keV) have a limiting luminosity at the 90% completeness limit of 4.0 x 10{sup 34} erg s{sup -1} and 1.6 x 10{sup 35} erg s{sup -1}(for D = 817 kpc), respectively, which is significantly lower than what was reported by previous XRB population studies in galaxies more distant than M33. The resulting distribution is consistent with a dominant population of high-mass XRBs as would be expected for M33.

  8. Protons acceleration in thin CH foils by ultra-intense femtosecond laser pulses

    SciTech Connect

    Kosarev, I. N.

    2015-03-15

    Interaction of femtosecond laser pulses with the intensities 10{sup 21}, 10{sup 22 }W/cm{sup 2} with CH plastic foils is studied in the framework of kinetic theory of laser plasma based on the construction of propagators (in classical limit) for electron and ion distribution functions in plasmas. The calculations have been performed for real densities and charges of plasma ions. Protons are accelerated both in the direction of laser pulse (up to 1 GeV) and in the opposite direction (more than 5 GeV). The mechanisms of forward acceleration are different for various intensities.

  9. The Radiative Transfer Of CH{sub 4}-N{sub 2} Plasma Arc

    SciTech Connect

    Benallal, R.; Liani, B.

    2008-09-23

    Any physical modelling of a circuit-breaker arc therefore requires an understanding of the radiated energy which is taken into account in the form of a net coefficient. The evaluation of the net emission coefficient is performed by the knowledge of the chemical plasma composition and the resolution of the radiative transfer equation. In this paper, the total radiation which escapes from a CH{sub 4}-N{sub 2} plasma is calculated in the temperature range between 5000 and 30000K on the assumption of a local thermodynamic equilibrium and we have studied the nitrogen effect in the hydrocarbon plasmas.

  10. Contract No. DE-AC02-09CH11466 Section F

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Modification No. 0164 Contract No. DE-AC02-09CH11466 Section F i PART I SECTION F DELIVERIES OR PERFORMANCE TABLE OF CONTENTS CLAUSE NO. TITLE OF CLAUSE F.1 PERIOD OF PERFORMANCE (Revised by Prime Contract Modification 041 - 07/13/2010; 0137 - 10/28/2013; 0164 - 08/07/2014) F.2 AWARD TERM INCENTIVE (SPECIAL) F.3 FAR 52.242-15 - STOP WORK ORDER (AUG 1989) ALTERNATE I (APR 1984) F.4 STOP WORK AND SHUTDOWN AUTHORITY F.5 PRINCIPAL PLACE OF PERFORMANCE Modification No. 0164 Contract No.

  11. CO2 and CH4 Fluxes across Polygon Geomorphic Types, Barrow, Alaska, 2006-2010

    DOE Data Explorer

    Tweedie,Craig; Lara, Mark

    2014-09-17

    Carbon flux data are reported as Net Ecosystem Exchange (NEE), Gross Ecosystem Exchange (GEE), Ecosystem Respiration (ER), and Methane (CH4) flux. Measurements were made at 82 plots across various polygon geomorphic classes at research sites on the Barrow Environmental Observatory (BEO), the Biocomplexity Experiment site on the BEO, and the International Biological Program (IBP) site a little west of the BEO. This product is a compilation of data from 27 plots as presented in Lara et al. (2012), data from six plots presented in Olivas et al. (2010); and from 49 plots described in (Lara et al. 2014). Measurements were made during the peak of the growing seasons during 2006 to 2010. At each of the measurement plots (except Olivas et al., 2010) four different thicknesses of shade cloth were used to generate CO2 light response curves. Light response curves were used to normalize photosynthetically active radiation that is diurnally variable to a peak growing season average ~400 umolm-2sec-1. At the Olivas et al. (2010) plots, diurnal patterns were characterized by repeated sampling. CO2 measurements were made using a closed-chamber photosynthesis system and CH4 measurements were made using a photo-acoustic multi-gas analyzer. In addition, plot-level measurements for thaw depth (TD), water table depth (WTD), leaf area index (LAI), and normalized difference vegetation index (NDVI) are summarized by geomorphic polygon type.

  12. CO2 and CH4 Fluxes across Polygon Geomorphic Types, Barrow, Alaska, 2006-2010

    DOE Data Explorer

    Tweedie,Craig; Lara, Mark

    Carbon flux data are reported as Net Ecosystem Exchange (NEE), Gross Ecosystem Exchange (GEE), Ecosystem Respiration (ER), and Methane (CH4) flux. Measurements were made at 82 plots across various polygon geomorphic classes at research sites on the Barrow Environmental Observatory (BEO), the Biocomplexity Experiment site on the BEO, and the International Biological Program (IBP) site a little west of the BEO. This product is a compilation of data from 27 plots as presented in Lara et al. (2012), data from six plots presented in Olivas et al. (2010); and from 49 plots described in (Lara et al. 2014). Measurements were made during the peak of the growing seasons during 2006 to 2010. At each of the measurement plots (except Olivas et al., 2010) four different thicknesses of shade cloth were used to generate CO2 light response curves. Light response curves were used to normalize photosynthetically active radiation that is diurnally variable to a peak growing season average ~400 umolm-2sec-1. At the Olivas et al. (2010) plots, diurnal patterns were characterized by repeated sampling. CO2 measurements were made using a closed-chamber photosynthesis system and CH4 measurements were made using a photo-acoustic multi-gas analyzer. In addition, plot-level measurements for thaw depth (TD), water table depth (WTD), leaf area index (LAI), and normalized difference vegetation index (NDVI) are summarized by geomorphic polygon type.

  13. Cooperative, Multicentered CH/ Interaction-Controlled Supramolecular Self-Assembly Processes

    SciTech Connect

    Li, Qing; Han, Chengbo; Horton, Scott R; Fuentes-Cabrera, Miguel A; Sumpter, Bobby G; Lu, Wenchang; Bernholc, J.; Maksymovych, Petro; Pan, Minghu

    2012-01-01

    Supramolecular self-assembly on well-defined surfaces provides access to a multitude of nanoscale architectures, including clusters of distinct symmetry and size. The driving forces underlying supramolecular structures generally involve both graphoepitaxy and weak directional nonconvalent interactions. Here we show that functionalizing a benzene molecule with an ethyne group introduces attractive interactions in a 2D geometry, which would otherwise be dominated by intermolecular repulsion. Furthermore, the attractive interactions enable supramolecular self-assembly, wherein a subtle balance between very weak CH/{pi} bonding and molecule-surface interactions produces a well-defined 'magic' dimension and chirality of supramolecular clusters. The nature of the process is corroborated by extensive scanning tunneling microscopy/spectroscopy (STM/S) measurements and ab initio calculations, which emphasize the cooperative, multicenter characters of the CH/{pi} interaction. This work points out new possibilities for chemical functionalization of {pi}-conjugated hydrocarbon molecules that may allow for the rational design of supramolecular clusters with a desired shape and size.

  14. Dissociation of deep-core-excited CH{sub 3}Cl

    SciTech Connect

    Hansen, D.L.; Martin, R.; Vanderford, B.

    1997-04-01

    Using x-rays from B.L. 9.3.1, a space-focused time-of-flight (TOF) was used to study photofragmentation of CH{sub 3}Cl following excitation in the neighborhood of the Cl K-shell threshold ({approximately} 2.8 keV). Multi-ion coincidence measurements were used to search for selective dissociation of specific bonds in the molecule. Such selectivity has been observed for excitation near outer-core-level thresholds (e.g., Cl 2p), but this is the first study in deep core levels, where very-short core-hole lifetimes and Auger cascade effects may influence fragmentation. Both high-resolution time-of-flight spectroscopy and multi-coincidence photoelectron-photoion-photoion (PE-PIPICO), as well as photoelectron-photoion-photoion-photoion (PE3PICO) measurements were performed. Dramatic changes in the line shapes for different fragment ions are observed as a function of the excitation energy, and are attributed to selective dissociation of the CH{sub 3}Cl molecule along the C-Cl bond. In addition, pronounced angular distributions of the ejected ions are observed on resonance.

  15. Class I methanol (CH{sub 3}OH) maser conditions near supernova remnants

    SciTech Connect

    McEwen, Bridget C.; Pihlstrm, Ylva M.; Sjouwerman, Lornt O.

    2014-10-01

    We present results from calculations of the physical conditions necessary for the occurrence of 36.169 (4{sub 1}-3{sub 0} E), 44.070 (7{sub 0}-6{sub 1} A {sup +}), 84.521 (5{sub 1}-4{sub 0} E), and 95.169 (8{sub 0}-7{sub 1} A {sup +}) GHz methanol (CH{sub 3}OH) maser emission lines near supernova remnants (SNRs), using the MOLPOP-CEP program. The calculations show that given a sufficient methanol abundance, methanol maser emission arises over a wide range of densities and temperatures, with optimal conditions at n ? 10{sup 4}-10{sup 6} cm{sup 3} and T > 60 K. The 36 GHz and 44 GHz transitions display more significant maser optical depths compared to the 84 GHz and 95 GHz transitions over the majority of physical conditions. It is also shown that line ratios are an important and applicable probe of the gas conditions. The line ratio changes are largely a result of the E-type transitions becoming quenched faster at increasing densities. The modeling results are discussed using recent observations of CH{sub 3}OH and hydroxyl (OH) masers near the SNRs G1.40.1, W28, and Sgr A East.

  16. Insights into the structure of mixed CO2/CH4 in gas hydrates

    SciTech Connect

    Everett, S. Michelle; Rawn, Claudia J.; Chakoumakos, Bryan C.; Keffer, David J.; Huq, Ashfia; Phelps, Tommy J.

    2015-05-12

    The exchange of carbon dioxide for methane in natural gas hydrates is an attractive approach to harvesting CH4 for energy production while simultaneously sequestering CO2. In addition to the energy and environmental implications, the solid solution of clathrate hydrate (CH4)1-x(CO2)x·5.75H2O provides a model system to study how the distinct bonding and shapes of CH4 and CO2 influence the structure and properties of the compound. In this paper, high-resolution neutron diffraction was used to examine mixed CO2/CH4 gas hydrates. CO2-rich hydrates had smaller lattice parameters, which were attributed to the higher affinity of the CO2 molecule interacting with H2O molecules that form the surrounding cages, and resulted in a reduction in the unit-cell volume. Experimental nuclear scattering densities illustrate how the cage occupants and energy landscape change with composition. Finally, these results provide important insights on the impact and mechanisms for the structure of mixed CH4/CO2 gas hydrate.

  17. Effect of Spin-Crossover-Induced Pore Contraction on CO2–Host Interactions in the Porous Coordination Polymers [Fe(pyrazine)M(CN)4] (M = Ni, Pt)

    SciTech Connect

    Culp, Jeffrey T; Chen, De-Li; Liu, Jinchen; Chirdon, Danielle; Kauffman, Kristi; Goodman, Angela; Johnson, J Karl

    2013-02-01

    Variable-temperature in situ ATR-FTIR spectra are presented for the porous spin-crossover compounds [Fe(pyrazine)Ni(CN)4] and [Fe(pyrazine)Pt(CN)4] under CO2 pressures of up to 8 bar. Significant shifts in the ν3 and ν2 IR absorption bands of adsorbed CO2 are observed as the host materials undergo transition between low- and high-spin states. Computational models used to determine the packing arrangement of CO2 within the pore structures show a preferred orientation of one of the adsorbed CO2 molecules with close O=C=O···H contacts with the pyrazine pillar ligands. The interaction is a consequence of the commensurate distance of the inter-pyrazine separations and the length of the CO2 molecule, which allows the adsorbed CO2 to effectively bridge the pyrazine pillars in the structure. The models were used to assign the distinct shifts in the IR absorption bands of the adsorbed CO2 that arise from changes in the O=C=O···H contacts that strengthen and weaken in correlation with changes in the Fe–N bond lengths as the spin state of Fe changes. The results indicate that spin-crossover compounds can function as a unique type of flexible sorbent in which the pore contractions associated with spin transition can affect the strength of CO2–host interactions.

  18. Memorandum, CH2M HG Idaho, LLC, Request for Variance to Title 10 Code of Federal Regulations part 851, "Worker Safety and Health"

    Energy.gov [DOE]

    CH2M HG Idaho, LLC, Request for Variance to Title 10 Code of Federal Regulations part 851, "Worker Safety and Health"

  19. Memorandum CH2M WG Idaho, LLC, Request for Variance to Title 10, Code of Federal Regulations Part 851, "Worker Safety and Health Program"

    Energy.gov [DOE]

    Memorandum CH2M WG Idaho, LLC, Request for Variance to Title 10, Code of Federal Regulations Part 851, "Worker Safety and Health Program"

  20. Contract No. DE-AC02-07CH11358 Section J Appendix G Contract Modification No. 0183

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Section J Appendix G Contract Modification No. 0183 ATTACHMENT J.7 Contract No. DE-AC02-07CH11358 J-G-1 APPENDIX G PURCHASING SYSTEM REQUIREMENTS Applicable to the Operation of AMES Laboratory Contract No. DE-AC02-07CH11358 Section J Appendix G Contract Modification No. 0183 Appendix G Purchasing System Requirements This Appendix and Clause 1.154, "Contractor Purchasing System," sets forth DOE requirements applicable to the Purchasing System established under the Contract for the

  1. CO2 and CH4 Surface Flux, Soil Profile Concentrations, and Stable Isotope Composition, Barrow, Alaska, 2012-2013

    DOE Data Explorer

    Curtis, J.B.; Vaughn, L.S.; Torn, M.S.; Conrad, M.S.; Chafe, O.; Bill, M.

    2015-12-31

    In August-October 2012 and June-October 2013, co-located measurements were made of surface CH4 and CO2 flux, soil pore space concentrations and stable isotope compositions of CH4 and CO2, and subsurface temperature and soil moisture. Measurements were made in intensive study site 1 areas A, B, and C, and from the site 0 and AB transects, from high-centered, flat-centered, and low-centered polygons, from the center, edge, and trough of each polygon.

  2. Low Surface Recombination Velocity in Solution-Grown CH3NH3PbBr3 Perovskite

    Office of Scientific and Technical Information (OSTI)

    Single Crystal (Journal Article) | SciTech Connect Low Surface Recombination Velocity in Solution-Grown CH3NH3PbBr3 Perovskite Single Crystal Citation Details In-Document Search Title: Low Surface Recombination Velocity in Solution-Grown CH3NH3PbBr3 Perovskite Single Crystal Organic-inorganic hybrid perovskites are attracting intense research effort due to their impressive performance in solar cells. While the carrier transport parameters such as mobility and bulk carrier lifetime shows

  3. Site Office Contracting Officer E-mail address Ames Site Office Jackie York Jacquelyn.york@ch.doe.gov

    National Nuclear Security Administration (NNSA)

    Site Office Contracting Officer E-mail address Ames Site Office Jackie York Jacquelyn.york@ch.doe.gov Argonne Site Office Jackie York Jacquelyn.york@ch.doe.gov Brookhaven Site Office Evelyn Landini Jennifer Hartmann elandini@bnl.gov jhartmann@bnl.gov Idaho Site Office Paul Allen allenph@id.doe.gov Kansas City Site Office Hilary Cole Hilary.Cole@nnsa.doe.gov Lawrence Livermore Site Office Jewell Lee Jewell.Lee@nnsa.doe.gov Los Alamos Site Office Barbara Romero Robert M. Poole

  4. Final Report for DOE Project DE-FC07-99CH11010

    SciTech Connect

    Jed Randall; Robert Kean

    2003-10-22

    Department of Energy award number DE-FC07-99CH11010, Enhanced Utilization of Corn Based Biomaterials, supported a technology development program sponsored by Cargill Dow LLC from September 30, 1999 through June 30, 2003. The work involved fundamental scientific studies on poly lactic acid (PLA), a new environmentally benign plastic material from renewable resources. DOE funds supported academic research at the Colorado School of Mines and the National Renewable Energy Laboratory (NREL), and industry cost share was directed towards applied research into new product development utilizing the fundamental information generated by the academic partners. Under the arrangement of the grant, the fundamental information is published so that other companies can utilize it in evaluating the applicability of PLA in their own products. The overall project objective is to increase the utilization of PLA, a renewable resource based plastic, currently produced from fermented corn sugar.

  5. Theoretical study on collision dynamics of H{sup +} + CH{sub 4} at low energies

    SciTech Connect

    Gao, Cong-Zhang; Wang, Jing; Wang, Feng

    2014-02-07

    In this work we make an investigation on collision dynamics of H{sup +} + CH{sub 4} at 30 eV by using time-dependent density functional theory coupled with molecular dynamics approach. All possible reactions are presented based on 9 incident orientations. The calculated fragment intensity is in nice agreement with experimental results. The mechanism of reaction transition for dissociation and proton exchange processes is explained by the intra-molecule energy transfer. However, the energy loss of the proton is in poor agreement with experimental results. The discrepancy is attributed to the mean-field treatment of potential surface. We also studied the dependence on initial velocity of both proton and methane. In addition, we find that for dynamical evolution a different self-interaction correction (SIC) may lead to different results, but with respect to the position of rainbow angle, average-density SIC seems to have reasonable correction.

  6. Quantitative Visualization of ChIP-chip Data by Using Linked Views

    SciTech Connect

    Huang, Min-Yu; Weber, Gunther; Li, Xiao-Yong; Biggin, Mark; Hamann, Bernd

    2010-11-05

    Most analyses of ChIP-chip in vivo DNA binding have focused on qualitative descriptions of whether genomic regions are bound or not. There is increasing evidence, however, that factors bind in a highly overlapping manner to the same genomic regions and that it is quantitative differences in occupancy on these commonly bound regions that are the critical determinants of the different biological specificity of factors. As a result, it is critical to have a tool to facilitate the quantitative visualization of differences between transcription factors and the genomic regions they bind to understand each factor's unique roles in the network. We have developed a framework which combines several visualizations via brushing-and-linking to allow the user to interactively analyze and explore in vivo DNA binding data of multiple transcription factors. We describe these visualization types and also provide a discussion of biological examples in this paper.

  7. ChIP-seq Mapping of Distant-Acting Enhancers and Their In Vivo Activities

    SciTech Connect

    Visel, Axel; Pennacchio, Len A.

    2011-06-01

    The genomic location and function of most distant-acting transcriptional enhancers in the human genome remains unknown We performed ChIP-seq for various transcriptional coactivator proteins (such as p300) directly from different embryonic mouse tissues, identifying thousands of binding sitesTransgenic mouse experiments show that p300 and other co-activator peaks are highly predictive of genomic location AND tissue-specific activity patterns of distant-acting enhancersMost enhancers are active only in one or very few tissues Genomic location of tissue-specific p300 peaks correlates with tissue-specific expression of nearby genes Most binding sites are conserved, but the global degree of conservation varies between tissues

  8. Electronic structure evolution of fullerene on CH3NH3PbI3

    DOE PAGES [OSTI]

    Wang, Chenggong; Wang, Congcong; Liu, Xiaoliang; Kauppi, John; Shao, Yuchuan; Xiao, Zhengguo; Bi, Cheng; Huang, Jinsong; Gao, Yongli

    2015-03-19

    The thickness dependence of fullerene on CH3NH3PbI3 perovskitefilm surface has been investigated by using ultraviolet photoemission spectroscopy (UPS), X-ray photoemission spectroscopy(XPS), and inverse photoemission spectroscopy (IPES). The lowest unoccupied molecular orbital and highest occupied molecular orbital (HOMO) can be observed directly with IPES and UPS. It is observed that the HOMO level in fullerene shifts to lower binding energy. The XPS results show a strong initial shift of core levels to lower binding energy in the perovskite, which indicates that electrons transfer from the perovskitefilm to fullerene molecules. Further deposition of fullerene forms C60 solid, accompanied by the reduction ofmore » the electron transfer. As a result, the strongest electron transfer happened at 1/4 monolayer of fullerene.« less

  9. Detection of class I methanol (CH{sub 3}OH) maser candidates in supernova remnants

    SciTech Connect

    Pihlstrm, Y. M.; Mesler, R. A.; McEwen, B. C.; Sjouwerman, L. O.; Frail, D. A.; Claussen, M. J.

    2014-04-01

    We have used the Karl G. Jansky Very Large Array to search for 36 GHz and 44 GHz methanol (CH{sub 3}OH) lines in a sample of 21 Galactic supernova remnants (SNRs). Mainly the regions of the SNRs with 1720 MHz OH masers were observed. Despite the limited spatial extent covered in our search, methanol masers were detected in both G1.40.1 and W28. Additional masers were found in Sgr A East. More than 40 masers were found in G1.40.1, which we deduce are due to interactions between the SNR and at least two separate molecular clouds. The six masers in W28 are associated with the molecular cloud that is also associated with the OH maser excitation. We discuss the possibility that the methanol maser may be more numerous in SNRs than the OH maser, but harder to detect due to observational constraints.

  10. Near-infrared spectroscopy of CH{sub 2} by frequency modulated diode laser absorption

    SciTech Connect

    Marr, A.J.; Sears, T.J.; Chang, B.

    1998-09-01

    A diode laser spectrometer incorporating a multi-pass Herriott type cell and frequency modulation detection was used to record a previously unaccessed region of the near-infrared singlet{l_arrow}singlet absorption spectrum of methylene between 10thinsp000 cm{sup {minus}1} and 10thinsp600 cm{sup {minus}1}. With this spectrometer, signal-to-noise ratios close to the quantum noise limit have been attained. Identification of rovibronic transitions to five previously unobserved levels, K=1 {tilde a}(0,9,0), K=2thinsp{tilde b}(0,1,0), K=2thinsp{tilde a}(1,6,0), K=3thinsp{tilde b}(0,1,0) and K=3thinsp{tilde a}(0,10,0), was made. Despite the fact that the present spectra access levels within approximately 1300 cm{sup {minus}1} of the barrier to linearity, the spectrum is dense and perturbed, characteristics in common with spectra recorded in many previous studies at shorter wavelengths. Recent spectroscopic observations of halomethylenes [J. Mol. Spectrosc. {bold 188}, 68 (1998)] had suggested that the CH{sub 2} spectrum might become simpler at longer wavelengths, but this was not evident in the observed spectra. The mixed nature of the singlet states is evidenced by the assignment of rovibronic transitions to levels containing primarily {tilde a}thinsp{sup 1}A{sub 1} state character. The new measurements provide a stringent test for modern theoretical models for CH{sub 2} and will enable refinement of the electronic potential surfaces. {copyright} {ital 1998 American Institute of Physics.}

  11. Rhodium-Catalyzed C-C Bond Formation via Heteroatom-Directed C-H Bond Activation

    SciTech Connect

    Colby, Denise; Bergman, Robert; Ellman, Jonathan

    2010-05-13

    Once considered the 'holy grail' of organometallic chemistry, synthetically useful reactions employing C-H bond activation have increasingly been developed and applied to natural product and drug synthesis over the past decade. The ubiquity and relative low cost of hydrocarbons makes C-H bond functionalization an attractive alternative to classical C-C bond forming reactions such as cross-coupling, which require organohalides and organometallic reagents. In addition to providing an atom economical alternative to standard cross - coupling strategies, C-H bond functionalization also reduces the production of toxic by-products, thereby contributing to the growing field of reactions with decreased environmental impact. In the area of C-C bond forming reactions that proceed via a C-H activation mechanism, rhodium catalysts stand out for their functional group tolerance and wide range of synthetic utility. Over the course of the last decade, many Rh-catalyzed methods for heteroatom-directed C-H bond functionalization have been reported and will be the focus of this review. Material appearing in the literature prior to 2001 has been reviewed previously and will only be introduced as background when necessary. The synthesis of complex molecules from relatively simple precursors has long been a goal for many organic chemists. The ability to selectively functionalize a molecule with minimal pre-activation can streamline syntheses and expand the opportunities to explore the utility of complex molecules in areas ranging from the pharmaceutical industry to materials science. Indeed, the issue of selectivity is paramount in the development of all C-H bond functionalization methods. Several groups have developed elegant approaches towards achieving selectivity in molecules that possess many sterically and electronically similar C-H bonds. Many of these approaches are discussed in detail in the accompanying articles in this special issue of Chemical Reviews. One approach that has

  12. Accurate quantum dynamics calculations of vibrational spectrum of dideuteromethane CH{sub 2}D{sub 2}

    SciTech Connect

    Yu, Hua-Gen

    2015-05-21

    We report a rigorous variational study of the infrared (IR) vibrational spectra of both CH{sub 2}D{sub 2} and {sup 13}CH{sub 2}D{sub 2} isotopomers using an exact molecular Hamiltonian. Calculations are carried out using a recently developed multi-layer Lanczos algorithm based on the accurate refined Wang and Carrington potential energy surface of methane and the low-order truncated ab initio dipole moment surface of Yurchenko et al. [J. Mol. Spectrosc. 291, 69 (2013)]. All well converged 357 vibrational energy levels up to 6100 cm{sup ?1} of CH{sub 2}D{sub 2} are obtained, together with a comparison to previous calculations and 91 experimental bands available. The calculated frequencies are in excellent agreement with the experimental results and give a root-mean-square error of 0.67?cm{sup ?1}. In particular, we also compute the transition intensities from the vibrational ground state for both isotopomers. Based on the theoretical results, 20 experimental bands are suggested to be re-assigned. Surprisingly, an anomalous C isotopic effect is discovered in the n?{sub 5} modes of CH{sub 2}D{sub 2}. The predicted IR spectra provide useful information for understanding those unknown bands.

  13. Physical and chemical properties of dust produced in a N{sub 2}-CH{sub 4} RF plasma discharge

    SciTech Connect

    Ouni, F.; Alcouffe, G.; Szopa, C.; Carrasco, N.; Cernogora, G.; Adande, G.; Thissen, R.; Quirico, E.; Brissaud, O.; Schmitz-Afonso, I.; Laprevote, O.

    2008-09-07

    Titan's atmospheric chemistry is simulated using a Capacitively Coupled Plasma discharge produced in a N{sub 2}-CH{sub 4} mixture. The produced solid particles are analysed ex-situ. Chemical properties are deduced from: elemental composition, FTIR and LTQ-Orbitrap mass spectrometer. Optical properties are deduced from reflectivity in visible and IR range.

  14. Communication: Spectroscopic characterization of an alkyl substituted Criegee intermediate syn-CH{sub 3}CHOO through pure rotational transitions

    SciTech Connect

    Nakajima, Masakazu; Endo, Yasuki

    2014-01-07

    An alkyl-substituted Criegee intermediate syn-CH{sub 3}CHOO was detected in the gas phase through Fourier-transform microwave spectroscopy. Observed pure rotational transitions show a small splitting corresponding to the A/E components due to the threefold methyl internal rotation. The rotational constants and the barrier height of the hindered methyl rotation were determined to be A = 17?586.5295(15) MHz, B = 7133.4799(41) MHz, C = 5229.1704(40) MHz, and V{sub 3} = 837.1(17)cm{sup ?1}. High-level ab initio calculations which reproduce the experimentally determined values well indicate that the in-plane CH bond in the methyl moiety is trans to the CO bond, and other two protons are directed to the terminal oxygen atom for the most stable structure of syn-CH{sub 3}CHOO. The torsional barrier of the methyl top is fairly large in syn-CH{sub 3}CHOO, implying a significant interaction between the terminal oxygen and the protons of the methyl moiety, which may be responsible for the high production yields of the OH radical from energized alkyl-substituted Criegee intermediates.

  15. Rate constant and mechanism of the reaction between Cl and CH{sub 3}OCl at 295 K

    SciTech Connect

    Carl, S.A.; Roehl, C.M.; Moortgat, G.K.; Crowley, J.N.; Mueller, C.M.

    1996-10-24

    The reaction between Cl atoms and CH{sub 3}OCl was investigated at 295 K in both air and N{sub 2} bath gases at total pressures between 100 and 850 Torr by the relative rate method. The rate constant of the title reaction was found to be a factor 1.07{+-}0.02 (2{sigma}) greater than that of Cl+C{sub 2}H{sub 6} at room temperature and independent of pressure between 100 and 750 Torr. This yields a rate constant of (6.1{+-}0.6)x10{sup -11} cm{sup 3} molecule{sup -1} s{sup -1}. The products of the reaction were detected by FTIR and UV absorption spectroscopy. Analysis of Cl{sub 2} and HCl products allowed branching ratios of 0.2{+-}0.1 for HCl+CH{sub 2}OCl formation and 0.8{+-}0.2 for Cl{sub 2}+CH{sub 3}O formation to be determined. The high rate constant implies that reaction with Cl atoms is an important loss process for CH{sub 3}OCl in the polar stratosphere. 37 refs., 9 figs., 3 tabs.

  16. Letter from DOE to URS | CH2M Oak Ridge LLC on Award Fee Determination for April to September 2015

    Energy.gov [DOE]

    DOE's Oak Ridge Environmental Management Office told URS | CH2M Oak Ridge LLC (UCOR) in a letter that it had completed its evaluation of the company's performance for the award fee period of April to September 2015 and determined that UCOR earned a fee of more than $4.4 million for the period.

  17. DISCOVERY OF THE METHOXY RADICAL, CH{sub 3}O, TOWARD B1: DUST GRAIN AND GAS-PHASE CHEMISTRY IN COLD DARK CLOUDS

    SciTech Connect

    Cernicharo, J.; Jimenez-Escobar, A.; Munoz Caro, G. M.; Marcelino, N.; Roueff, E.; Gerin, M.

    2012-11-10

    We report on the discovery of the methoxy radical (CH{sub 3}O) toward the cold and dense core B1-b based on the observation, with the IRAM 30 m radio telescope, of several lines at 3 and 2 mm wavelengths. Besides this new molecular species we also report on the detection of many lines arising from methyl mercaptan (CH{sub 3}SH), formic acid (HCOOH), propynal (HCCCHO), acetaldehyde (CH{sub 3}CHO), dimethyl ether (CH{sub 3}OCH{sub 3}), methyl formate (CH{sub 3}OCOH), and the formyl radical (HCO). The column density of all these species is {approx_equal}10{sup 12} cm{sup -2}, corresponding to abundances of {approx_equal}10{sup -11}. The similarity in abundances for all these species strongly suggest that they are formed on the surface of dust grains and ejected to the gas phase through non-thermal desorption processes, most likely cosmic rays or secondary photons. Nevertheless, laboratory experiments indicate that the CH{sub 3}O isomer released to the gas phase is CH{sub 2}OH rather than the methoxy one. Possible gas-phase formation routes to CH{sub 3}O from OH and methanol are discussed.

  18. Effects of CO addition on the characteristics of laminar premixed CH{sub 4}/air opposed-jet flames

    SciTech Connect

    Wu, C.-Y. [Advanced Engine Research Center, Kao Yuan University, Kaohsiung County, 821 (China); Chao, Y.-C.; Chen, C.-P.; Ho, C.-T. [Department of Aeronautics and Astronautics, National Cheng Kung University, Tainan, 701 (China); Cheng, T.S. [Department of Mechanical Engineering, Chung Hua University, Hsinchu, 300 (China)

    2009-02-15

    The effects of CO addition on the characteristics of premixed CH{sub 4}/air opposed-jet flames are investigated experimentally and numerically. Experimental measurements and numerical simulations of the flame front position, temperature, and velocity are performed in stoichiometric CH{sub 4}/CO/air opposed-jet flames with various CO contents in the fuel. Thermocouple is used for the determination of flame temperature, velocity measurement is made using particle image velocimetry (PIV), and the flame front position is measured by direct photograph as well as with laser-induced predissociative fluorescence (LIPF) of OH imaging techniques. The laminar burning velocity is calculated using the PREMIX code of Chemkin collection 3.5. The flame structures of the premixed stoichiometric CH{sub 4}/CO/air opposed-jet flames are simulated using the OPPDIF package with GRI-Mech 3.0 chemical kinetic mechanisms and detailed transport properties. The measured flame front position, temperature, and velocity of the stoichiometric CH{sub 4}/CO/air flames are closely predicted by the numerical calculations. Detailed analysis of the calculated chemical kinetic structures reveals that as the CO content in the fuel is increased from 0% to 80%, CO oxidation (R99) increases significantly and contributes to a significant level of heat-release rate. It is also shown that the laminar burning velocity reaches a maximum value (57.5 cm/s) at the condition of 80% of CO in the fuel. Based on the results of sensitivity analysis, the chemistry of CO consumption shifts to the dry oxidation kinetics when CO content is further increased over 80%. Comparison between the results of computed laminar burning velocity, flame temperature, CO consumption rate, and sensitivity analysis reveals that the effect of CO addition on the laminar burning velocity of the stoichiometric CH{sub 4}/CO/air flames is due mostly to the transition of the dominant chemical kinetic steps. (author)

  19. Evaluating Impacts of CO2 and CH4 Gas Intrusion into an Unconsolidated Aquifer: Fate of As and Cd

    SciTech Connect

    Lawter, Amanda R.; Qafoku, Nikolla; Shao, Hongbo; Bacon, Diana H.; Brown, Christopher F.

    2015-07-10

    Abstract The sequestration of carbon dioxide (CO2) in deep underground reservoirs has been identified as an important strategy to decrease atmospheric CO2 levels and mitigate global warming, but potential risks on overlying aquifers currently lack a complete evaluation. In addition to CO2, other gases such as methane (CH4) may be present in storage reservoirs. This paper explores for the first time the combined effect of leaking CO2 and CH4 gasses on the fate of major, minor and trace elements in an aquifer overlying a potential sequestration site. Emphasis is placed on the fate of arsenic (As) and cadmium (Cd) released from the sediments or present as soluble constituents in the leaking brine. Results from macroscopic batch and column experiments show that the presence of CH4 (at a concentration of 1 % in the mixture CO2/CH4) does not have a significant effect on solution pH or the concentrations of most major elements (such as Ca, Ba, and Mg). However, the concentrations of Mn, Mo, Si and Na are inconsistently affected by the presence of CH4 (i.e., in at least one sediment tested in this study). Cd is not released from the sediments and spiked Cd is mostly removed from the aqueous phase most likely via adsorption. The fate of sediment associated As [mainly sorbed arsenite or As(III) in minerals] and spiked As [i.e., As5+] is complex. Possible mechanisms that control the As behavior in this system are discussed in this paper. Results are significant for CO2 sequestration risk evaluation and site selection and demonstrate the importance of evaluating reservoir brine and gas stream composition during site selection to ensure the safest site is being chosen.

  20. Direct Functionalization of Nitrogen Heterocycles via Rh-Catalyzed C-H Bond Activation

    SciTech Connect

    Lewis, Jared; Bergman, Robert; Ellman, Jonathan

    2008-02-04

    Nitrogen heterocycles are present in many compounds of enormous practical importance, ranging from pharmaceutical agents and biological probes to electroactive materials. Direct funtionalization of nitrogen heterocycles through C-H bond activation constitutes a powerful means of regioselectively introducing a variety of substituents with diverse functional groups onto the heterocycle scaffold. Working together, our two groups have developed a family of Rh-catalyzed heterocycle alkylation and arylation reactions that are notable for their high level of functional-group compatibility. This Account describes their work in this area, emphasizing the relevant mechanistic insights that enabled synthetic advances and distinguished the resulting transformations from other methods. They initially discovered an intramolecular Rh-catalyzed C-2-alkylation of azoles by alkenyl groups. That reaction provided access to a number of di-, tri-, and tetracyclic azole derivatives. They then developed conditions that exploited microwave heating to expedite these reactions. While investigating the mechanism of this transformation, they discovered that a novel substrate-derived Rh-N-heterocyclic carbene (NHC) complex was involved as an intermediate. They then synthesized analogous Rh-NHC complexes directly by treating precursors to the intermediate [RhCl(PCy{sub 3}){sub 2}] with N-methylbenzimidazole, 3-methyl-3,4-dihydroquinazolein, and 1-methyl-1,4-benzodiazepine-2-one. Extensive kinetic analysis and DFT calculations supported a mechanism for carbene formation in which the catalytically active RhCl(PCy{sub 3}){sub 2} fragment coordinates to the heterocycle before intramolecular activation of the C-H bond occurs. The resulting Rh-H intermediate ultimately tautomerizes to the observed carbene complex. With this mechanistic information and the discovery that acid co-catalysts accelerate the alkylation, they developed conditions that efficiently and intermolecularly alkylate a variety of

  1. Identification of genes directly regulated by the oncogene ZNF217using ChIP-chip assays.

    SciTech Connect

    Krig, S.R.; Jin, V.X.; Bieda, M.C.; O'geen, H.; Yaswen, P.; Green, R.; Farnham, P.J.

    2007-01-26

    It has been proposed that ZNF217, which is amplified at 20q13 in various tumors, plays a key role during neoplastic transformation. ZNF217 has been purified in complexes that contain repressor proteins such as CtBP2, suggesting that it acts as a transcriptional repressor. However, the function of ZNF217 has not been well characterized due to a lack of known target genes. Using a global chromatin immunoprecipitation (ChIP)-chip approach, we identified thousands of ZNF217 binding sites in three tumor cell lines (MCF7, SW480, and Ntera2). Further analysis of ZNF217 in Ntera2 cells showed that many promoters are bound by ZNF217 and CtBP2 and that a subset of these promoters are activated upon removal of ZNF217. Thus, our in vivo studies corroborate the in vitro biochemical analyses of ZNF217-containing complexes and support the hypothesis that ZNF217 functions as a transcriptional repressor. Gene ontology analysis showed that ZNF217 targets in Ntera2 cells are involved in organ development, suggesting that one function of ZNF217 may be to repress differentiation. Accordingly we show that differentiation of Ntera2 cells with retinoic acid led to down-regulation of ZNF217. Our identification of thousands of ZNF217 target genes will enable further studies of the consequences of aberrant expression of ZNF217 during neoplastic transformation.

  2. Mode specific dynamics of the H{sub 2} + CH{sub 3} → H + CH{sub 4} reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

    SciTech Connect

    Wang, Yan; Li, Jun; Guo, Hua E-mail: hguo@unm.edu; Chen, Liuyang; Yang, Minghui E-mail: hguo@unm.edu; Lu, Yunpeng

    2015-10-21

    An eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H{sub 2} stretching and CH{sub 3} umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH{sub 3} symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. The mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state.

  3. Polyacetylene, (CH){sub x}, as an Emerging Material for Solar Cell Applications. Final Technical Report, March 19, 1979 - March 18, 1980

    DOE R&D Accomplishments

    Heeger, A. J.; MacDiarmid, A. G.

    1980-06-05

    Despite great theoretical and technological interest in polyacetylene, (CH){sub x}, the basic features of its band structure have not been unambiguously resolved. Since photoconductivity and optical absorption data have frequently been used to infer information on the band structure of semiconductors, such measurements were carried out on (CH){sub x}. The main results of an extensive study of the photoconductivity (..delta.. sigma{sub ph}) and absorption coefficient (..cap alpha..) in (CH){sub x} are presented. The absence of photoconductivity in cis-(CH){sub x}, despite the similarity in optical properties indicates that ..delta.. sigma/sub ph/ in trans-(CH){sub x} is induced by isomerization. It is found that isomerization generates states deep inside the gap that act as safe traps for minority carriers and thereby enhance the photoconductivity. Compensation of trans-(CH){sub x} with ammonia appears to decrease the number of safe traps, whereas acceptor doping increases their number. Thus, chemical doping can be used to control the photoconductive response. The energy of safe traps inside the gap is independent of the process used to generate them; indicative of an intrinsic localized defect level in trans-(CH){sub x}. A coherent picture based on the soliton model can explain these results, including the safe trapping.

  4. A Pyrrolyl-based Triazolophane: A Macrocyclic Receptor With CH and NH Donor Groups That Exhibits a Preference for Pyrophosphate Anions

    SciTech Connect

    Sessler, Jonathan L.; Cia, Jiajia; Gong, Han-Yuan; Yang, Xiauping; Arambula, Jonathan F.; Hay, Benjamin

    2010-01-01

    A pyrrolyl-based triazolophane, incorporating CH and NH donor groups, acts as a receptor for the pyrophosphate anion in chloroform solution. It shows selectivity for this trianion, followed by HSO{sub 4}{sup -} > H{sub 2}PO{sub 4}{sup -} > Cl{sup -} > Br{sup -} (all as the corresponding tetrabutylammonium salts), with NH-anion interactions being more important than CH-anion interactions. In the solid state, the receptor binds the pyrophosphate anion in a clip-like slot via NH and CH hydrogen bonds.

  5. Direct detection of pyridine formation by the reaction of CH (CD) with pyrrole: a ring expansion reaction

    SciTech Connect

    Soorkia, Satchin; Taatjes, Craig A.; Osborn, David L.; Selby, Talitha M.; Trevitt, Adam J.; Wilson, Kevin R.; Leone, Stephen R.

    2010-03-16

    The reaction of the ground state methylidyne radical CH (X2Pi) with pyrrole (C4H5N) has been studied in a slow flow tube reactor using Multiplexed Photoionization Mass Spectrometry coupled to quasi-continuous tunable VUV synchrotron radiation at room temperature (295 K) and 90 oC (363 K), at 4 Torr (533 Pa). Laser photolysis of bromoform (CHBr3) at 248 nm (KrF excimer laser) is used to produce CH radicals that are free to react with pyrrole molecules in the gaseous mixture. A signal at m/z = 79 (C5H5N) is identified as the product of the reaction and resolved from 79Br atoms, and the result is consistent with CH addition to pyrrole followed by Helimination. The Photoionization Efficiency curve unambiguously identifies m/z = 79 as pyridine. With deuterated methylidyne radicals (CD), the product mass peak is shifted by +1 mass unit, consistent with the formation of C5H4DN and identified as deuterated pyridine (dpyridine). Within detection limits, there is no evidence that the addition intermediate complex undergoes hydrogen scrambling. The results are consistent with a reaction mechanism that proceeds via the direct CH (CD) cycloaddition or insertion into the five-member pyrrole ring, giving rise to ring expansion, followed by H atom elimination from the nitrogen atom in the intermediate to form the resonance stabilized pyridine (d-pyridine) molecule. Implications to interstellar chemistry and planetary atmospheres, in particular Titan, as well as in gas-phase combustion processes, are discussed.

  6. Airborne CH2O measurements over the North Atlantic during the 1997 NARE campaign: Instrument comparisons and distributions

    DOE PAGES [OSTI]

    Fried, Alan; Lee, Yin -Nan; Frost, Greg; Wert, Bryan; Henry, Bruce; Drummond, James R.; Hubler, Gerd; Jobson, Tom

    2002-02-27

    Here, formaldehyde measurements from two independent instruments are compared with photochemical box model calculations. The measurements were made on the NOAA P-3 aircraft as part of the 1997 North Atlantic Regional Experiment (NARE 1997). After examining the possible reasons for the model-measurement discrepancy, we conclude that there are probably one or more additional unknown sources of CH2O in the North Atlantic troposphere.

  7. Structure, phase transitions, and isotope effects in [(CH3)4N]2PuCl6

    SciTech Connect

    Wilson, Richard E.

    2015-11-02

    The single crystal X-ray diffraction structure of [(CH3)4N]2PuCl6 is presented for the first time, resolving long standing confusion and speculation regarding the structure of this compound in the literature. A temperature dependent study of this compound shows that the structure of [(CH3)4N]2PuCl6 undergoes no fewer than two phase transitions between 100 and 360 K. The phase of [(CH3)4N]2PuCl6 at room temperature is Fd-3c a = 26.012(3) Å. At 360 K, the structure is in space group Fm-3m with a = 13.088(1) Å. The plutonium octahedra and tetramethylammonium cations undergo a rotative displacement and the degree of rotation varies with temperature, giving rise to the phase transition from Fm-3m to Fd-3c as the crystal is cooled. Synthesis and structural studies of the deuterated salt [(CD3)4N]2PuCl6 suggest that there is an isotopic effect associated with this phase transition as revealed by a changing transition temperature in the deuterated versus protonated compound indicating that the donor-acceptor interactions between the tetramethylammonium cations and the hexachloroplutonate anions are driving the phase transformation.

  8. Solid-state organometallic chemistry of molecular metal oxide clusters: C-H activation by an iridium polyoxometalate

    SciTech Connect

    Siedle, A.R.; Newmark, R.A.; Brown-Wensley, K.A.; Skarjune, R.P.; Haddad, L.C.; Hodgson, K.O.; Roe, A.L.

    1988-09-01

    Hydrogenation of ((Ph/sub 3/P)/sub 2/Ir(C/sub 8/H/sub 12/))/sub 3/PW/sub 12/O/sub 40/ in a solid-gas reaction produces ((Ph/sub 3/P)/sub 2/IrH/sub 2/)/sub 3/PW/sub 12/O/sub 40/. EXAFS studies of the molybdenum analogue indicate the presence of isolated, lattice-stabilized (Ph/sub 3/P)/sub 2/IrH/sub 2//sup +/ ions. H/emdash/D exchange with CD/sub 3/CH/double bond/CH/sub 2/ occurs via a reversible C/emdash/H addition reaction that also produces ((Ph/sub 3/P)/sub 2/IrH(/pi/-C/sub 3/H/sub 5/))/sub 3/PW/sub 12/O/sub 40/ and scrambles the C/sub 3/D/sub 3/H/sub 3/ deuterium label. Exchange with toluene is selective and involves activation of aromatic but not aliphatic C-H bonds. Slow exchange with c-C/sub 6/D/sub 12/ also occurs.

  9. Subtask 1.22 - Microbial Cycling of CH4, CO2, and N2O in a Wetlands Environment

    SciTech Connect

    Dingyi Ye; Bethany Kurz; Marc Kurz

    2008-12-31

    Soil microbial metabolic activities play an important role in determining CO{sub 2}, CH{sub 4}, and N{sub 2}O fluxes from terrestrial ecosystems. To verify and evaluate CO{sub 2} sequestration potential by wetland restoration in the Prairie Pothole Region (PPR), as well as to address concern over restoration effects on CH{sub 4} and N{sub 2}O emissions, laboratory and in situ microcosm studies on microbial cycling of CO{sub 2}, CH{sub 4}, and N{sub 2}O were initiated. In addition, to evaluate the feasibility of the use of remote sensing to detect soil gas flux from wetlands, a remote-sensing investigation was also conducted. Results of the laboratory microcosm study unequivocally proved that restoration of PPR wetlands does sequester atmospheric CO{sub 2}. Under the experimental conditions, the simulated restored wetlands did not promote neither N{sub 2}O nor CH{sub 4} fluxes. Application of ammonia enhanced both N{sub 2}O and CH{sub 4} emission, indicating that restoration of PPR wetlands may reduce both N{sub 2}O and CH{sub 4} emission by cutting N-fertilizer input. Enhancement of CO{sub 2} emission by the N-fertilizer was observed, and this observation revealed an overlooked fact that application of N-fertilizer may potentially increase CO{sub 2} emission. In addition, the CO{sub 2} results also demonstrate that wetland restoration sequesters atmospheric carbon not only by turning soil conditions from aerobic to anoxic, but also by cutting N-fertilizer input that may enhance CO{sub 2} flux. The investigation on microbial community structure and population dynamics showed that under the experimental conditions restoration of the PPR wetlands would not dramatically increase population sizes of those microorganisms that produce N{sub 2}O and CH{sub 4}. Results of the in situ study proved that restoration of the PPR wetland significantly reduced CO{sub 2} flux. Ammonia enhanced the greenhouse gas emission and linearly correlated to the CO{sub 2} flux within the

  10. A Highly Reactive Mononuclear Non-Heme Manganese(IV)-Oxo Complex That Can Activate the Strong C-H Bonds of Alkanes

    SciTech Connect

    Wu, Xiujuan; Seo, Mi Sook; Davis, Katherine M; Lee, Yong-Min; Chen, Junying; Cho, Kyung-Bin; Pushkar, Yulia N; Nam, Wonwoo

    2012-03-15

    A mononuclear non-heme manganese(IV)-oxo complex has been synthesized and characterized using various spectroscopic methods. The Mn(IV)-oxo complex shows high reactivity in oxidation reactions, such as C-H bond activation, oxidations of olefins, alcohols, sulfides, and aromatic compounds, and N-dealkylation. In C-H bond activation, the Mn(IV)-oxo complex can activate C-H bonds as strong as those in cyclohexane. It is proposed that C-H bond activation by the non-heme Mn(IV)-oxo complex does not occur via an oxygen-rebound mechanism. The electrophilic character of the non-heme Mn(IV)-oxo complex is demonstrated by a large negative ρ value of ~4.4 in the oxidation of para-substituted thioanisoles.

  11. Voluntary Protection Program Onsite Review, CH2M HILL B&W West Valley LLC, West Valley Demonstration Project – October 2013

    Energy.gov [DOE]

    Evaluation to determine whether CH2M HILL B&W West Valley LLC, West Valley Demonstration Project is performing at a level deserving DOE-VPP Star recognition.

  12. U.S. Department of Energy, Richland Operations Office And CH2M HILL Plateau Remediation Company Partnering Charter For Partnering Performance Agreement

    Energy.gov [DOE]

    The U.S. Department of Energy (DOE) Richland Operations Office (DOE-RL) and CH2M HILL Plateau Remediation Company (CHPRC) are committed to continuous improvement and will utilize principles of the...

  13. Microsoft Word - long-cn.doc

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Measurement (ARM) value-added product (VAP), as described in Long and Gaustad (2001). ... clouds on both the downwelling LW and SW portions of the surface radiative energy budget. ...

  14. EA-137-A_NYSEG_CN.pdf

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    4 Endure Energy, L.L.C. EA-354 Endure Energy, L.L.C. Order authorizing Endure Energy, L.L.C. to export electric energy to Canada EA-354 Endure Energy, L.L.C. (380.51 KB) More Documents & Publications Application to Export Electric Energy OE Docket No. EA-354 Endure Energy, L.L.C. EA-357 Hunt Electric Power Marketing, L.L.C. Application to Export Electric Energy OE Docket No. EA-354 Endure Energy, L.L.C.: Federal Register Notice Volume 74, No. 105 - Jun. 3, 2009

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    1 Aquilon Power Limited EA-361 Aquilon Power Limited Order authorizing Aquilon Power Limited to export electric energy to Canada EA-361 Aquilon Power Limited (3.33 MB) More Documents & Publications Record of Categorical Exclusion (CS) Determination, Office of Electricity Delivery and Energy Reliability (OE): EA-361 Aquilon Power Limited EA-196-B Minnesota Power EA-196-C Minnesota Power

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  9. IAEA-F1-CN69.pdf

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    CONFINEMENT IN THE RFP: LUNDQUIST NUMBER SCALING, PLASMA FLOW, AND REDUCED TRANSPORT G. Fiksel, 1 A.F. Almagri, 1 J.K. Anderson, 1 T.M. Biewer, 1 D.L. Brower, 2 C-S. Chiang, 1 B.E. Chapman, 1 J.T. Chapman, 1 D.J. Craig, 1 N.A. Crocker, 1 D.J. Den Hartog, 1 P.W. Fontana, 1 C.B. Forest, 1 Y. Jiang, 2 A.K. Hansen, 1 D. Holly, 1 N.E. Lanier, 1 K.A. Mirus, 1 S.C. Prager, 1 J.S. Sarff, 1 U. Shah, 3 J.C. Sprott, 1 M.R. Stoneking, 4 and E. Uchimoto 5 1 Department of Physics, University of

  10. Critical interpretation of CH and OH stretching regions for infrared spectra of methanol clusters (CH{sub 3}OH){sub n} (n = 25) using self-consistent-charge density functional tight-binding molecular dynamics simulations

    SciTech Connect

    Nishimura, Yoshifumi; Lee, Yuan-Pern; Irle, Stephan; Witek, Henryk A.

    2014-09-07

    Vibrational infrared (IR) spectra of gas-phase OH???O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the CH stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the CH stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ?{sub 3}, ?{sub 9}, and ?{sub 2} CH stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.

  11. Final LDRD report : development of sample preparation methods for ChIPMA-based imaging mass spectrometry of tissue samples.

    SciTech Connect

    Maharrey, Sean P.; Highley, Aaron M.; Behrens, Richard, Jr.; Wiese-Smith, Deneille

    2007-12-01

    The objective of this short-term LDRD project was to acquire the tools needed to use our chemical imaging precision mass analyzer (ChIPMA) instrument to analyze tissue samples. This effort was an outgrowth of discussions with oncologists on the need to find the cellular origin of signals in mass spectra of serum samples, which provide biomarkers for ovarian cancer. The ultimate goal would be to collect chemical images of biopsy samples allowing the chemical images of diseased and nondiseased sections of a sample to be compared. The equipment needed to prepare tissue samples have been acquired and built. This equipment includes an cyro-ultramicrotome for preparing thin sections of samples and a coating unit. The coating unit uses an electrospray system to deposit small droplets of a UV-photo absorbing compound on the surface of the tissue samples. Both units are operational. The tissue sample must be coated with the organic compound to enable matrix assisted laser desorption/ionization (MALDI) and matrix enhanced secondary ion mass spectrometry (ME-SIMS) measurements with the ChIPMA instrument Initial plans to test the sample preparation using human tissue samples required development of administrative procedures beyond the scope of this LDRD. Hence, it was decided to make two types of measurements: (1) Testing the spatial resolution of ME-SIMS by preparing a substrate coated with a mixture of an organic matrix and a bio standard and etching a defined pattern in the coating using a liquid metal ion beam, and (2) preparing and imaging C. elegans worms. Difficulties arose in sectioning the C. elegans for analysis and funds and time to overcome these difficulties were not available in this project. The facilities are now available for preparing biological samples for analysis with the ChIPMA instrument. Some further investment of time and resources in sample preparation should make this a useful tool for chemical imaging applications.

  12. Study of x-ray radiant characteristics and thermal radiation redistribution in CH foam filling cylindrical cavities

    SciTech Connect

    Shang Wanli; Zhu Tuo; Song Tianming; Zhang Wenhai; Zhao Yang; Xiong Gang; Zhang Jiyan; Yang Jiamin

    2011-04-15

    Experiments are presented, which demonstrate the properties of x-ray radiation and redistribution of radiant thermal energy in high Z cylindrical cavities filled with low Z CH foam. Time integrated spectra records were obtained by a calibrated space-resolved transmission grating spectrometer. The x-ray radiation became weaker in intensity and was changed to a softer near-Planckian radiation light after a 1500 {mu}m long transport in the foam filling cavity. The experimental redistribution of the radiant thermal energy was plotted and compared to the numerical results of a simplified model. Good agreements have been achieved.

  13. Survey of the high resolution infrared spectrum of methane ({sup 12}CH{sub 4} and {sup 13}CH{sub 4}): Partial vibrational assignment extended towards 12000 cm{sup ?1}

    SciTech Connect

    Ulenikov, O. N.; Bekhtereva, E. S.; Albert, S.; Bauerecker, S.; Niederer, H. M.; Quack, M.

    2014-12-21

    We have recorded the complete infrared spectrum of methane {sup 12}CH{sub 4} and its second most abundant isotopomer {sup 13}CH{sub 4} extending from the fundamental range starting at 1000 cm{sup ?1} up to the overtone region near 12000 cm{sup ?1} in the near infrared at the limit towards the visible range, at temperatures of about 80 K and also at 298 K with Doppler limited resolution in the gas phase by means of interferometric Fourier transform spectroscopy using the Bruker IFS 125 HR prototype (ZP 2001) of the ETH Zrich laboratory. This provides the so far most complete data set on methane spectra in this range at high resolution. In the present work we report in particular those results, where the partial rovibrational analysis allows for the direct assignment of pure (J = 0) vibrational levels including high excitation. These results substantially extend the accurate knowledge of vibrational band centers to higher energies and provide a benchmark for both the comparison with theoretical results on the one hand and atmospheric spectroscopy on the other hand. We also present a simple effective Hamiltonian analysis, which is discussed in terms of vibrational level assignments and {sup 13}C isotope effects.

  14. Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH{sub 4} ? H{sub 2} + CH{sub 3} reaction on a neural network PES

    SciTech Connect

    Welsch, Ralph Manthe, Uwe

    2015-02-14

    Initial state-selected reaction probabilities of the H + CH{sub 4} ? H{sub 2} + CH{sub 3} reaction are calculated in full and reduced dimensionality on a recent neural network potential [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. The quantum dynamics calculation employs the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach and rigorously studies the reaction for vanishing total angular momentum (J = 0). The calculations investigate the accuracy of the neutral network potential and study the effect resulting from a reduced-dimensional treatment. Very good agreement is found between the present results obtained on the neural network potential and previous results obtained on a Shepard interpolated potential energy surface. The reduced-dimensional calculations only consider motion in eight degrees of freedom and retain the C{sub 3v} symmetry of the methyl fragment. Considering reaction starting from the vibrational ground state of methane, the reaction probabilities calculated in reduced dimensionality are moderately shifted in energy compared to the full-dimensional ones but otherwise agree rather well. Similar agreement is also found if reaction probabilities averaged over similar types of vibrational excitation of the methane reactant are considered. In contrast, significant differences between reduced and full-dimensional results are found for reaction probabilities starting specifically from symmetric stretching, asymmetric (f{sub 2}-symmetric) stretching, or e-symmetric bending excited states of methane.

  15. Magnetic ordering-induced multiferroic behavior in [CH3NH3][Co(HCOO)3] metal-organic framework.

    DOE PAGES [OSTI]

    Gomez-Aguirre, Lilian Claudia; Zapf, Vivien S.; Pato-Doldan, Breogan; Mira, Jorge; Castro-Garcia, Socorro; Senaris-Rodriguez, Maria Antonia; Sanchez-Andujara, Manuel; Singleton, John

    2015-12-30

    Here, we present the first example of magnetic ordering-induced multiferroic behavior in a metal–organic framework magnet. This compound is [CH3NH3][Co(HCOO)3] with a perovskite-like structure. The A-site [CH3NH3]+ cation strongly distorts the framework, allowing anisotropic magnetic and electric behavior and coupling between them to occur. This material is a spin canted antiferromagnet below 15.9 K with a weak ferromagnetic component attributable to Dzyaloshinskii–Moriya (DM) interactions and experiences a discontinuous hysteretic magnetic-field-induced switching along [010] and a more continuous hysteresis along [101]. Coupling between the magnetic and electric order is resolved when the field is applied along this [101]: a spin rearrangementmore » occurs at a critical magnetic field in the ac plane that induces a change in the electric polarization along [101] and [10-1]. The electric polarization exhibits an unusual memory effect, as it remembers the direction of the previous two magnetic-field pulses applied. The data are consistent with an inverse-DM mechanism for multiferroic behavior.« less

  16. Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111)

    DOE PAGES [OSTI]

    Allen, Darnel J.; Archibald, Wayne E.; Harper, John A.; Saputo, John C.; Torres, Daniel

    2016-01-01

    We employ first-principles density functional theoretical calculations to address the inclusion of gold (Au) clusters in a well-packed CH 3 S self-assembled lattice. We compute CH 3 S adsorption energies to quantify the energetic stability of the self-assembly and gold adsorption and dissolution energies to characterize the structural stability of a series of Au clusters adsorbed at the SAM-Au interface. Our results indicate that the inclusion of Au clusters with less than four Au atoms in the SAM-Au interface enhances the binding of CH 3 S species. In contrast, larger Au clusters destabilize the self-assembly. We attribute this effectmore » to the low-coordinated gold atoms in the cluster. For small clusters, these low-coordinated sites have significantly different electronic properties compared to larger islands, which makes the binding with the self-assembly energetically more favorable. Our results further indicate that Au clusters in the SAM-Au interface are thermodynamically unstable and they will tend to dissolve, producing Au adatoms incorporated in the self-assembly in the form of CH 3 S-Au-SCH 3 species. This is due to the strong S-Au bond which stabilizes single Au adatoms in the self-assembly. Our results provide solid insight into the impact of adatom islands at the CH 3 S-Au interface.« less

  17. S-OO bond dissociation energies and enthalpies of formation of the thiomethyl peroxyl radicals CH{sub 3}S(O){sub n}OO (n=0,1,2)

    SciTech Connect

    Salta, Zoi; Kosmas, Agnie Mylona; Lesar, Antonija

    2014-10-06

    Optimized geometries, S-OO bond dissociation energies and enthalpies of formation for a series of thiomethyl peroxyl radicals are investigated using high level ab initio and density functional theory methods. The results show that the S-OO bond dissociation energy is largest in the methylsulfonyl peroxyl radical, CH{sub 3}S(O){sub 2}OO, which contains two sulfonic type oxygen atoms followed by the methylthiyl peroxyl radical, CH{sub 3}SOO. The methylsulfinyl peroxyl radical, CH{sub 3}S(O)OO, which contains only one sulfonic type oxygen shows the least stability with regard to dissociation to CH{sub 3}S(O)+O{sub 2}. This stabilization trend is nicely reflected in the variations of the S-OO bond distance which is found to be shortest in CH{sub 3}S(O){sub 2}OO and longest in CH{sub 3}S(O)OO.

  18. Department of Justice: CH2M Hill Hanford Group Inc. Admits Criminal Conduct, Parent Company Agrees to Cooperate in Ongoing Investigation and Pay $18.5 Million to Resolve Civil and Criminal Allegations

    Energy.gov [DOE]

    The Justice Department, in conjunction with the U.S. Attorney’s Office for the Eastern District of Washington, announced today that Colorado-based CH2M Hill Hanford Group Inc. (CHG) and its parent company, CH2M Hill Companies Ltd. (CH2M Hill) have agreed that CHG committed federal criminal violations, defrauding the public by engaging in years of widespread time card fraud.

  19. Communication: Imaging the effects of the antisymmetric-stretching excitation in the O({sup 3}P) + CH{sub 4}(v{sub 3} = 1) reaction

    SciTech Connect

    Pan, Huilin [Institute of Atomic and Molecular Sciences (IAMS), Academia Sinica, P. O. Box 23-166, Taipei 10617, Taiwan (China) [Institute of Atomic and Molecular Sciences (IAMS), Academia Sinica, P. O. Box 23-166, Taipei 10617, Taiwan (China); State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China); Liu, Kopin, E-mail: kliu@po.iams.sinica.edu.tw [Institute of Atomic and Molecular Sciences (IAMS), Academia Sinica, P. O. Box 23-166, Taipei 10617, Taiwan (China)] [Institute of Atomic and Molecular Sciences (IAMS), Academia Sinica, P. O. Box 23-166, Taipei 10617, Taiwan (China)

    2014-05-21

    Effects of one-quantum excitation of the antisymmetric-stretching mode of CH{sub 4}(v{sub 3} = 1) on the O({sup 3}P) + CH{sub 4} reaction were studied in a crossed-beam, ion-imaging experiment. In the post-threshold region, we found that (1) the product state distributions are dominated by the CH{sub 3}(0{sub 0}) + OH(v{sup ?} = 1) pair, (2) the product angular distributions extend toward sideways from the backward dominance of the ground-state reaction, and (3) vibrational excitation exerts a positive effect on reactivity, but translational energy is more efficient in promoting the rate of this central-barrier reaction. All major findings agree reasonably well with recent theoretical results. Some remaining questions are pointed out.

  20. Efficient photo-dissociation of CH{sub 4} and H{sub 2}CO molecules with optimized ultra-short laser pulses

    SciTech Connect

    Rasti, S.; Irani, E.; Sadighi-Bonabi, R.

    2015-11-15

    The fragmentation dynamics of CH{sub 4} and H{sub 2}CO molecules have been studied with ultra-short pulses at laser intensityof up to 10{sup 15}Wcm{sup −2}. Three dimensional molecular dynamics calculations for finding the optimized laser pulses are presented based on time-dependent density functional theory and quantum optimal control theory. A comparison of the results for orientation dependence in the ionization process shows that the electron distribution for CH{sub 4} is more isotropic than H{sub 2}CO molecule. Total conversion yields of up to 70% at an orientation angle of 30{sup o} for CH{sub 4} and 65% at 90{sup 0} for H{sub 2}CO are achieved which lead to enhancement of dissociation probability.

  1. Observation of hydroxymethyl hydroperoxide in a reaction system containing CH{sub 2}OO and water vapor through pure rotational spectroscopy

    SciTech Connect

    Nakajima, Masakazu; Endo, Yasuki

    2015-10-28

    Pure rotational transitions of hydroxymethyl hydroperoxide (HMHP) were observed in the discharged plasma of a CH{sub 2}I{sub 2}/O{sub 2}/water gas mixture, where the water complex with the simplest Criegee intermediate CH{sub 2}OO has been identified [M. Nakajima and Y. Endo, J. Chem. Phys. 140, 134302 (2014)]. Isotope experiments using heavy water support that the currently observed HMHP molecule was produced by the reaction of CH{sub 2}OO with water vapor. The observed species was identified as the most stable conformer with the help of quantum chemical calculations. We also clarified that productions of formic acid and dioxirane are promoted by the existence of water vapor in the discharged reaction system.

  2. Unusual defect physics in CH{sub 3}NH{sub 3}PbI{sub 3} perovskite solar cell absorber

    SciTech Connect

    Yin, Wan-Jian Shi, Tingting; Yan, Yanfa

    2014-02-10

    Thin-film solar cells based on Methylammonium triiodideplumbate (CH{sub 3}NH{sub 3}PbI{sub 3}) halide perovskites have recently shown remarkable performance. First-principle calculations show that CH{sub 3}NH{sub 3}PbI{sub 3} has unusual defect physics: (i) Different from common p-type thin-film solar cell absorbers, it exhibits flexible conductivity from good p-type, intrinsic to good n-type depending on the growth conditions; (ii) Dominant intrinsic defects create only shallow levels, which partially explain the long electron-hole diffusion length and high open-circuit voltage in solar cell. The unusual defect properties can be attributed to the strong Pb lone-pair s orbital and I p orbital antibonding coupling and the high ionicity of CH{sub 3}NH{sub 3}PbI{sub 3}.

  3. Review of the findings of the Ignik Sikumi CO2-CH4 gas hydrate exchange field trial

    SciTech Connect

    Anderson, Brian J.; Boswell, Ray; Collett, Tim S.; Farrell, Helen; Ohtsuka, Satoshi; White, Mark D.

    2014-08-01

    The Ignik Sikumi Gas Hydrate Exchange Field Trial was conducted by ConocoPhillips in partnership with the U.S. Department of Energy, the Japan Oil, Gas, and Metals National Corporation, and the U.S. Geological Survey within the Prudhoe Bay Unit on the Alaska North Slope (ANS) during 2011 and 2012. The 2011 field program included drilling the vertical test well and performing extensive wireline logging through a thick section of gas-hydrate-bearing sand reservoirs that provided substantial new insight into the nature of ANS gas hydrate occurrences. The 2012 field program involved an extended, scientific field trial conducted within a single vertical well (“huff-and-puff” design) through three primary operational phases: 1) injection of a gaseous phase mixture of CO2, N2, and chemical tracers; 2) flowback conducted at down-hole pressures above the stability threshold for native CH4-hydrate, and 3) extended (30-days) flowback at pressures below the stability threshold of native CH4-hydrate. Ignik Sikumi represents the first field investigation of gas hydrate response to chemical injection, and the longest-duration field reservoir response experiment yet conducted. Full descriptions of the operations and data collected have been fully reported by ConocoPhillips and are available to the science community. The 2011 field program indicated the presence of free water within the gas hydrate reservoir, a finding with significant implications to the design of the exchange trial – most notably the use of a mixed gas injectant. While this decision resulted in a complex chemical environment within the reservoir that greatly tests current experimental and modeling capabilities – without such a mixture, it is apparent that injection could not have been achieved. While interpretation of the field data are continuing, the primary scientific findings and implications of the program are: 1) gas hydrate destabilizing is self-limiting, dispelling any notion of the potential for

  4. ELECTRON IRRADIATION OF KUIPER BELT SURFACE ICES: TERNARY N{sub 2}-CH{sub 4}-CO MIXTURES AS A CASE STUDY

    SciTech Connect

    Kim, Y. S.; Kaiser, R. I.

    2012-10-10

    The space weathering of icy Kuiper Belt Objects was investigated in this case study by exposing methane (CH{sub 4}) and carbon monoxide (CO) doped nitrogen (N{sub 2}) ices at 10 K to ionizing radiation in the form of energetic electrons. Online and in situ Fourier transform infrared spectroscopy was utilized to monitor the radiation-induced chemical processing of these ices. Along with isocyanic acid (HNCO), the products could be mainly derived from those formed in irradiated binary ices of the N{sub 2}-CH{sub 4} and CO-CH{sub 4} systems: nitrogen-bearing products were found in the form of hydrogen cyanide (HCN), hydrogen isocyanide (HNC), diazomethane (CH{sub 2}N{sub 2}), and its radical fragment (HCN{sub 2}); oxygen-bearing products were of acetaldehyde (CH{sub 3}CHO), formyl radical (HCO), and formaldehyde (H{sub 2}CO). As in the pure ices, the methyl radical (CH{sub 3}) and ethane (C{sub 2}H{sub 6}) were also detected, as were carbon dioxide (CO{sub 2}) and the azide radical (N{sub 3}). Based on the temporal evolution of the newly formed products, kinetic reaction schemes were then developed to fit the temporal profiles of the newly formed species, resulting in numerical sets of rate constants. The current study highlights important constraints on the preferential formation of isocyanic acid (HNCO) over hydrogen cyanide (HCN) and hydrogen isocyanide (HNC), thus guiding the astrobiological and chemical evolution of those distant bodies.

  5. Effect of CH stretching excitation on the reaction dynamics of F + CHD{sub 3} → DF + CHD{sub 2}

    SciTech Connect

    Yang, Jiayue; Zhang, Dong; Chen, Zhen; Jiang, Bo; Blauert, Florian; Dai, Dongxu; Wu, Guorong E-mail: xmyang@dicp.ac.cn; Zhang, Donghui; Yang, Xueming E-mail: xmyang@dicp.ac.cn

    2015-07-28

    The vibrationally excited reaction of F + CHD{sub 3}(ν{sub 1} = 1) → DF + CHD{sub 2} at a collision energy of 9.0 kcal/mol is investigated using the crossed-beams and time-sliced velocity map imaging techniques. Detailed and quantitative information of the CH stretching excitation effects on the reactivity and dynamics of the title reaction is extracted with the help of an accurate determination of the fraction of the excited CHD{sub 3} reagent in the crossed-beam region. It is found that all vibrational states of the CHD{sub 2} products observed in the ground-state reaction, which mainly involve the excitation of the umbrella mode of the CHD{sub 2} products, are severely suppressed by the CH stretching excitation. However, there are four additional vibrational states of the CHD{sub 2} products appearing in the excited-state reaction which are not presented in the ground-state reaction. These vibrational states either have the CH stretching excitation retained or involve one quantum excitation in the CH stretching and the excitation of the umbrella mode. Including all observed vibrational states, the overall cross section of the excited-state reaction is estimated to be 66.6% of that of the ground-state one. Experimental results also show that when the energy of CH stretching excitation is released during the reaction, it is deposited almost exclusively as the rovibrational energy of the DF products, with little portion in the translational degree of freedom. For vibrational states of the CHD{sub 2} products observed in both ground- and excited-state reactions, the CH stretching excitation greatly suppresses the forward scattered products, causing a noticeable change in the product angular distributions.

  6. Complete Phase I Tests As Described in the Multi-lab Test Plan for the Evaluation of CH3I Adsorption on AgZ

    SciTech Connect

    Bruffey, S. H.; Jubin, R. T.

    2014-09-30

    Silver-exchanged mordenite (AgZ) has been identified as a potential sorbent for iodine present in the off-gas streams of a used nuclear fuel reprocessing facility. In such a facility, both elemental and organic forms of iodine are released from the dissolver in gaseous form. These species of iodine must be captured with high efficiency for a facility to avoid radioactive iodine release above regulatory limits in the gaseous effluent of the plant. Studies completed at Idaho National Laboratory (INL) examined the adsorption of organic iodine in the form of CH3I by AgZ. Upon breakthrough of the feed gas through the sorbent bed, elemental iodine was observed in the effluent stream, despite the fact that the only source of iodine in the system was the CH3I in the feed gas.1 This behavior does not appear to have been reported previously nor has it been independently confirmed. Thus, as a result of these prior studies, multiple knowledge gaps relating to the adsorption of CH3I by AgZ were identified, and a multi-lab test plan, including Oak Ridge National Laboratory (ORNL), INL, Pacific Northwest National Laboratory (PNNL), and Sandia National Laboratories, was formulated to address each in a systematic way.2 For this report, the scope of work for ORNL was further narrowed to three thin-bed experiments that would characterize CH3I adsorption onto AgZ in the presence of water, NO, and NO2. Completion of these three-thin bed experiments demonstrated that organic iodine in the form of CH3I was adsorbed by reduced silver mordenite (Ag0Z) to a 50% higher loading than that of I2 when adsorbed from a dry air stream. Adsorption curves suggest different adsorption mechanisms for I2 and CH3I. In the presence of NO and NO2 gas, the loading of CH3I onto Ag0Z is suppressed and may be reversible. Further, the presence of NO and NO2 gas appears to oxidize CH3I to I2; this is indicated by an adsorption curve similar to that of I2 on Ag0Z. Finally, the loss of organic iodine loading

  7. Microstructures and properties of CH{sub 3}NH{sub 3}PbI{sub 3−x}Cl{sub x} hybrid solar cells

    SciTech Connect

    Suzuki, Kohei E-mail: oku@mat.usp.ac.jp; Suzuki, Atsushi E-mail: oku@mat.usp.ac.jp; Zushi, Masahito E-mail: oku@mat.usp.ac.jp; Oku, Takeo E-mail: oku@mat.usp.ac.jp

    2015-02-27

    Halide-perovskite CH{sub 3}NH{sub 3}PbI{sub 3} was produced on mesoporous TiO{sub 2} layer by spin-coating a precursor solution of PbCl{sub 2} and CH{sub 3}NH{sub 3}I in dimethylformamide. The role of the annealing process and chlorine (Cl) doping for the perovskite-phase formation was investigated. It was found that crystallization of the perovskite materials was stimulated by the annealing process, and that longer annealing time is necessary for the Cl-doped perovskite compared with that of non-doped perovskite phase.

  8. Low Surface Recombination Velocity in Solution-Grown CH3NH3PbBr3 Perovskite Single Crystal

    DOE PAGES [OSTI]

    Yang, Ye; Yan, Yong; Yang, Mengjin; Choi, Sukgeun; Zhu, Kai; Luter, Joseph M.; Beard, Matthew C.

    2015-08-06

    Organic-inorganic hybrid perovskites are attracting intense research effort due to their impressive performance in solar cells. While the carrier transport parameters such as mobility and bulk carrier lifetime shows sufficient characteristics, the surface recombination, which can have major impact on the solar cell performance, has not been studied. Here we measure surface recombination dynamics in CH3NH3PbBr3 perovskite single crystals using broadband transient reflectance spectroscopy. The surface recombination velocity is found to be 3.4±0.1 103 cm s-1, B2–3 orders of magnitude lower than that in many important unpassivated semiconductors employed in solar cells. Our result suggests that the planar grain sizemore » for the perovskite thin films should be larger thanB30 mm to avoid the influence of surface recombination on the effective carrier lifetime.« less

  9. Optimizing the FLASH code: preparing for Mira BG/Q and improving...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    April 30, 2013 10:00-11:00 PDT Oakland Scientific Facility Room 238 FLASH is a multi-physics, component-based scientific code which has been used on the largest HPC platforms...

  10. Torus Network on a BG/Q System | Argonne Leadership Computing...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Blue GeneQ Versus Blue GeneP BGQ Drivers Status Machine Overview Machine Partitions Torus Network Data Storage & File Systems Compiling & Linking Queueing & Running Jobs Data...

  11. The Universe at Extreme Scale - Multi-Petaflop Sky Simulation on the BG/Q |

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    The U.S. average retail price for on-highway diesel fuel rose this week The U.S. average retail price for on-highway diesel fuel rose slightly to $3.90 a gallon on Monday. That's up 8-tenths of a penny from a week ago, based on the weekly price survey by the U.S. Energy Information Administration. Diesel prices were highest in the New England region, at 4.16 a gallon, down a penny from a week ago. Prices were lowest in the Rocky Mountain States at $3.68 a gallon, down 1.7

    The U.S. average

  12. Time-Resolved Quantitative Measurement of OH HO2 and CH2O in Fuel Oxidation Reactions by High Resolution IR Absorption Spectroscopy.

    SciTech Connect

    Huang, Haifeng; Rotavera, Brandon; Taatjes, Craig A.

    2014-08-01

    Combined with a Herriott-type multi-pass slow flow reactor, high-resolution differential direct absorption spectroscopy has been used to probe, in situ and quantitatively, hydroxyl (OH), hydroperoxy (HO 2 ) and formaldehyde (CH 2 O) molecules in fuel oxidation reactions in the reactor, with a time resolution of about 1 micro-second. While OH and CH 2 O are probed in the mid-infrared (MIR) region near 2870nm and 3574nm respectively, HO 2 can be probed in both regions: near-infrared (NIR) at 1509nm and MIR at 2870nm. Typical sensitivities are on the order of 10 10 - 10 11 molecule cm -3 for OH at 2870nm, 10 11 molecule cm -3 for HO 2 at 1509nm, and 10 11 molecule cm -3 for CH 2 O at 3574nm. Measurements of multiple important intermediates (OH and HO 2 ) and product (CH 2 O) facilitate to understand and further validate chemical mechanisms of fuel oxidation chemistry.

  13. Crystal structure of dioxobis(benzhydroxamato)molybdenum(VI) with propionic acid MoO2(C6H5CONHO)2 x 2/3 CH3CH2COOH

    SciTech Connect

    Makhmudova, N.K.; Sharipov, Kh.T.; Kohdashova, T.S.; Porai-Koshits, M.A.; Ibragimov, B.T.

    1987-04-01

    An x-ray structural investigation of the structure of MoO2 (C6H5CONHO)2 x 2/3 CH3CH2COOH (I) has been carried out (diffractometer, Cu K/sub /, least-squares method in the anisotropic approximation to R = 0.053). The crystallographic data are: a = 17.290(2), c = 11.140(2) A, rho(exp) = 1.53, rho(calc) = 1.562(1) g/cmT, space group P61, Z = 6. The crystals of I were built up from monomeric complex molecules of MoO2 (C6H5CONHO)2, which are joined to one another by a system of hydrogen bonds to form a loose three-dimensional skeleton with large channel-like openings. The presence of solvent molecules in I (which were not detected by the analysis of the electron density) is indicated by the band of the stretching vibration of the carbonyl group nu(C=O) of propionic acid at nu = 1720 cm in the IR spectrum of I. The analysis of the derivatogram of I and the comparison of the values of the density of the crystal (calculated and experimental) indicate that the MoO2(BHA)2:PA ratio is equal to 1:2/3. An ordinary distorted octahedral environment of Mo(VI) consisting of oxygen atoms has been established. The geometric characteristics of the cis-molybdenyl grouping are as follows: Mo-O(1) = 1.701(4), Mo-O(2) = 1.679(6) A, and the OMoO angle equals 104.3(3). The magnitude of the effect of the influence of the double bonds in the two independent chelate rings is equal to 0.137 and 0.244 A. The complex molecules of MoO2 (BHA)2 are joined to one another by H bonds, which link the neighboring complexes in helical chains around 61 axes and bind these chains in a three-dimensional framework. The set of H bonds and the arrangement of the chelate rings and phenyl rings result in the formation of channels of types A and B. X-ray powder diffraction analysis showed that the channels of type A are randomly occupied by the molecules of propionic acid (PA).

  14. THE SOURCES OF HCN AND CH{sub 3}OH AND THE ROTATIONAL TEMPERATURE IN COMET 103P/HARTLEY 2 FROM TIME-RESOLVED MILLIMETER SPECTROSCOPY

    SciTech Connect

    Drahus, Michal; Jewitt, David; Guilbert-Lepoutre, Aurelie; Waniak, Waclaw; Sievers, Albrecht

    2012-09-01

    One of the least understood properties of comets is the compositional structure of their nuclei, which can either be homogeneous or heterogeneous. The nucleus structure can be conveniently studied at millimeter wavelengths, using velocity-resolved spectral time series of the emission lines, obtained simultaneously for multiple molecules as the body rotates. Using this technique, we investigated the sources of CH{sub 3}OH and HCN in comet 103P/Hartley 2, the target of NASA's EPOXI mission, which had an exceptionally favorable apparition in late 2010. Our monitoring with the IRAM 30 m telescope shows short-term variability of the spectral lines caused by nucleus rotation. The varying production rates generate changes in brightness by a factor of four for HCN and by a factor of two for CH{sub 3}OH, and they are remarkably well correlated in time. With the addition of the velocity information from the line profiles, we identify the main sources of outgassing: two jets, oppositely directed in a radial sense, and icy grains, injected into the coma primarily through one of the jets. The mixing ratio of CH{sub 3}OH and HCN is dramatically different in the two jets, which evidently shows large-scale chemical heterogeneity of the nucleus. We propose a network of identities linking the two jets with morphological features reported elsewhere and postulate that the chemical heterogeneity may result from thermal evolution. The model-dependent average production rates are 3.5 Multiplication-Sign 10{sup 26} molecules s{sup -1} for CH{sub 3}OH and 1.25 Multiplication-Sign 10{sup 25} molecules s{sup -1} for HCN, and their ratio of 28 is rather high but not abnormal. The rotational temperature from CH{sub 3}OH varied strongly, presumably due to nucleus rotation, with the average value being 47 K.

  15. Infrared spectroscopic and modeling studies of H{sub 2}/CH{sub 4} microwave plasma gas phase from low to high pressure and power

    SciTech Connect

    Rond, C. Lombardi, G.; Gicquel, A.; Hamann, S.; Rpcke, J.; Wartel, M.

    2014-09-07

    InfraRed Tunable Diode Laser Absorption Spectroscopy technique has been implemented in a H{sub 2}/CH{sub 4} Micro-Wave (MW frequency f?=?2.45 GHz) plasma reactor dedicated to diamond deposition under high pressure and high power conditions. Parametric studies such as a function of MW power, pressure, and admixtures of methane have been carried out on a wide range of experimental conditions: the pressure up to 270 mbar and the MW power up to 4?kW. These conditions allow high purity Chemical Vapor Deposition diamond deposition at high growth rates. Line integrated absorption measurements have been performed in order to monitor hydrocarbon species, i.e., CH{sub 3}, CH{sub 4}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The densities of the stable detected species were found to vary in the range of 10{sup 12}10{sup 17} molecules cm{sup ?3}, while the methyl radical CH{sub 3} (precursor of diamond growth under these conditions) measured into the plasma bulk was found up to 10{sup 14} molecules cm{sup ?3}. The experimental densities have been compared to those provided by 1D-radial thermochemical model for low power and low pressure conditions (up to 100 mbar/2?kW). These densities have been axially integrated. Experimental measurements under high pressure and power conditions confirm a strong increase of the degree of dissociation of the precursor, CH{sub 4}, associated to an increase of the C{sub 2}H{sub 2} density, the most abundant reaction product in the plasma.

  16. Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study

    SciTech Connect

    Bachhuber, Frederik; Krach, Alexander; Furtner, Andrea; Söhnel, Tilo; Peter, Philipp; Rothballer, Jan; Weihrich, Richard

    2015-03-15

    Pyrite-type and related systems appear for a wide range of binary and ternary combinations of transition metals and main group elements that form Zintl type dumbbell anion units. Those representatives with 20 valence electrons exhibit an extraordinary structural flexibility and interesting properties as low-gap semiconductors or thermoelectric and electrode materials. This work is devoted to the systematic exploration of novel compounds within the class of MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te) by means of density functional calculations. Their preferred structures are predicted from an extended scheme of colored pyrites and marcasites. To determine their stabilities, competing binary MT{sub 2} and MCh{sub 2} boundary phases are taken into account as well as ternary M{sub 3}T{sub 2}Ch{sub 2} and M{sub 2}T{sub 3}Ch{sub 3} systems. Recently established stability diagrams are presented to account for MTCh ordering phenomena with a focus on a not-yet-reported ordering variant of the NiAs{sub 2} type. Due to the good agreement with experimental data available for several PtTCh systems, the predictions for the residual systems are considered sufficiently accurate. - Graphical abstract: Compositional and structural stability of MTCh compounds is investigated from first principle calculations. A conceptional approach is presented to study and predict novel stable and metastable compounds and structures of low gap semiconductors with TCh dumbbell units that are isoelectronic and structurally related to pyrite (FeS{sub 2}). - Highlights: • Study of compositional stability of MTCh vs. M{sub 3}T{sub 2}Ch{sub 2} and M{sub 2}T{sub 3}Ch{sub 3} compounds. • Study of structural stability of known and novel MTCh compounds. • Prediction of novel stable and metastable structures and compounds isoelectronic to pyrite, FeS{sub 2}.

  17. The European land and inland water CO2, CO, CH4 and N2O balance between 2001 and 2005

    SciTech Connect

    Luyassaert, S; Abril, G; Andres, Robert Joseph; Bastviken, D; Bellassen, V; Bergamaschi, P; Bousquet, P; Chevallier, F; Ciais, P.; Dechow, R; Erb, K-H; Etiope, G; Fortems-Cheiney, A; Grassi, G; Hartmann, J; Jung, M.; Lathiere, J; Lohila, A; Mayorga, E; Moosdorf, N; Njakou, D; Otto, J; Papale, D.; Peters, W; Peylin, P; Raymond, Peter A; Rodenbeck, C; Saarnio, S; Schulze, E.-D.; Szopa, S; Thompson, R; Verkerk, P; Vuichard, N; Wang, R; Wattenbach, M; Zaehle, S

    2012-01-01

    Globally, terrestrial ecosystems have absorbed about 30% of anthropogenic greenhouse gas emissions over the period 2000-2007 and inter-hemispheric gradients indicate that a significant fraction of terrestrial carbon sequestration must be north of the Equator. We present a compilation of the CO{sub 2}, CO, CH{sub 4} and N{sub 2}O balances of Europe following a dual constraint approach in which (1) a land-based balance derived mainly from ecosystem carbon inventories and (2) a land-based balance derived from flux measurements are compared to (3) the atmospheric data-based balance derived from inversions constrained by measurements of atmospheric GHG (greenhouse gas) concentrations. Good agreement between the GHG balances based on fluxes (1294 {+-} 545 Tg C in CO{sub 2}-eq yr{sup -1}), inventories (1299 {+-} 200 Tg C in CO{sub 2}-eq yr{sup -1}) and inversions (1210 {+-} 405 Tg C in CO{sub 2}-eq yr{sup -1}) increases our confidence that the processes underlying the European GHG budget are well understood and reasonably sampled. However, the uncertainty remains large and largely lacks formal estimates. Given that European net land to atmosphere exchanges are determined by a few dominant fluxes, the uncertainty of these key components needs to be formally estimated before efforts could be made to reduce the overall uncertainty. The net land-to-atmosphere flux is a net source for CO{sub 2}, CO, CH{sub 4} and N{sub 2}O, because the anthropogenic emissions by far exceed the biogenic sink strength. The dual-constraint approach confirmed that the European biogenic sink removes as much as 205 {+-} 72 Tg C yr{sup -1} from fossil fuel burning from the atmosphere. However, This C is being sequestered in both terrestrial and inland aquatic ecosystems. If the C-cost for ecosystem management is taken into account, the net uptake of ecosystems is estimated to decrease by 45% but still indicates substantial C-sequestration. However, when the balance is extended from CO{sub 2} towards

  18. The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH{sub 4} ? H{sub 2} + CH{sub 3} reaction

    SciTech Connect

    Welsch, Ralph Manthe, Uwe

    2014-11-07

    Full-dimensional calculations of initial state-selected reaction probabilities on an accurate ab initio potential energy surface (PES) have been communicated recently [R. Welsch and U. Manthe, J. Chem. Phys. 141, 051102 (2014)]. These calculations use the quantum transition state concept, the multi-layer multi-configurational time-dependent Hartree approach, and graphics processing units to speed up the potential evaluation. Here further results of these calculations and an extended analysis are presented. State-selected reaction probabilities are given for many initial ro-vibrational states. The role of the vibrational states of the activated complex is analyzed in detail. It is found that rotationally cold methane mainly reacts via the ground state of the activated complex while rotationally excited methane mostly reacts via HHCH{sub 3}-bending excited states of the activated complex. Analyzing the different contributions to the reactivity of the vibrationally states of methane, a complex pattern is found. Comparison with initial state-selected reaction probabilities computed on the semi-empirical Jordan-Gilbert PES reveals the dependence of the results on the specific PES.

  19. Facile fabrication of large-grain CH3NH3PbI3-xBrx films for high-efficiency solar cells via CH3NH3Br-selective Ostwald ripening

    DOE PAGES [OSTI]

    Yang, Mengjin; Zhang, Taiyang; Schulz, Philip; Li, Zhen; Li, Ge; Kim, Dong Hoe; Guo, Nanjie; Berry, Joseph J.; Zhu, Kai; Zhao, Yixin

    2016-08-01

    Organometallic halide perovskite solar cells (PSCs) have shown great promise as a low-cost, high-efficiency photovoltaic technology. Structural and electro-optical properties of the perovskite absorber layer are most critical to device operation characteristics. Here we present a facile fabrication of high-efficiency PSCs based on compact, large-grain, pinhole-free CH3NH3PbI3-xBrx (MAPbI3-xBrx) thin films with high reproducibility. A simple methylammonium bromide (MABr) treatment via spin-coating with a proper MABr concentration converts MAPbI3 thin films with different initial film qualities (for example, grain size and pinholes) to high-quality MAPbI3-xBrx thin films following an Ostwald ripening process, which is strongly affected by MABr concentration and ismore » ineffective when replacing MABr with methylammonium iodide. A higher MABr concentration enhances I-Br anion exchange reaction, yielding poorer device performance. Lastly, this MABr-selective Ostwald ripening process improves cell efficiency but also enhances device stability and thus represents a simple, promising strategy for further improving PSC performance with higher reproducibility and reliability.« less

  20. Synthesis and crystal structure of (NH{sub 4}){sub 3}[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 2}[UO{sub 2}(CH{sub 3}COO)(NCS){sub 2}(H{sub 2}O)

    SciTech Connect

    Serezhkina, L. B.; Peresypkina, E. V.; Virovets, A. V.; Karasev, M. O.

    2010-01-15

    Single crystals of the compound (NH{sub 4}){sub 3}[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 2}[UO{sub 2}(CH{sub 3}COO)(NCS){sub 2}(H{sub 2}O)] (I) are synthesized, and their structure is investigated using X-ray diffraction. Compound I crystallizes in the monoclinic system with the unit cell parameters a = 18.3414(6) A, b = 16.3858(7) A, c = 12.4183(5) A, {beta} = 92.992(1){sup o}, space group C2/c, Z = 4, V = 3727.1(3) A{sup 3}, and R = 0.0253. The uranium-containing structural units of crystals I are mononuclear complexes of two types with an island structure, i.e., the [UO{sub 2}(CH{sub 3}COO){sub 3}]{sup -} anionic complexes belonging to the crystal-chemical group (AB{sub 3}{sup 01} = UO{sub 2}{sup 2+}, B{sup 01} = CH{sub 3}COO{sup -}) of the uranyl complexes and the [UO{sub 2}(CH{sub 3}COO)(NCS){sub 2}(H{sub 2}O)]{sup -} anionic complexes belonging to the crystal-chemical group AB{sup 01}M{sub 3}{sup 1} (A = UO{sub 2}{sup 2+}, B{sup 01} = CH{sub 3}COO{sup -}, M{sup 1} = NCS{sup -} or H{sub 2}O).

  1. Intermolecular potential energy surface and thermophysical properties of the CH{sub 4}N{sub 2} system

    SciTech Connect

    Hellmann, Robert Bich, Eckard; Vogel, Eckhard; Vesovic, Velisa

    2014-12-14

    A five-dimensional potential energy surface (PES) for the interaction of a rigid methane molecule with a rigid nitrogen molecule was determined from quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the CCSD(T) level of theory was utilized to compute a total of 743 points on the PES. The interaction energies were calculated using basis sets of up to quadruple-zeta quality with bond functions and were extrapolated to the complete basis set limit. An analytical site-site potential function with nine sites for methane and five sites for nitrogen was fitted to the interaction energies. The PES was validated by calculating the cross second virial coefficient as well as the shear viscosity and binary diffusion coefficient in the dilute-gas limit for CH{sub 4}N{sub 2} mixtures. An improved PES was obtained by adjusting a single parameter of the analytical potential function in such a way that quantitative agreement with the most accurate experimental values of the cross second virial coefficient was achieved. The transport property values obtained with the adjusted PES are in good agreement with the best experimental data.

  2. Density Functional Studies of Stoichiometric Surfaces of Orthorhombic Hybrid Perovskite CH3NH3PbI3

    DOE PAGES [OSTI]

    Wang, Yun; Huang, Jingsong; Sumpter, Bobby G.; Zhang, Haimin; Liu, Porun; Yang, Huagui; Zhao, Huijun

    2014-12-19

    Organic/inorganic hybrid perovskite materials are highly attractive for dye-sensitized solar cells as demonstrated by their rapid advances in energy conversion efficiency. In this work, the structures, energetics, and electronic properties for a range of stoichiometric surfaces of the orthorhombic perovskite CH3NH3PbI3 are theoretically studied using density functional theory. Various possible spatially and constitutionally isomeric surfaces are considered by diversifying the spatial orientations and connectivities of surface Pb-I bonds. The comparison of the surface energies for the most stable configurations identified for various surfaces shows that the stabilities of stoichiometric surfaces are mainly dictated by the coordination numbers of surface atoms,more » which are directly correlated with the numbers of broken bonds. Additionally, Coulombic interactions between I anions and organic countercations on the surface also contribute to the stabilization. Electronic properties are compared between the most stable (100) surface and the bulk phase, showing generally similar features except for the lifted band degeneracy and the enhanced bandgap energy for the surface. These studies on the stoichiometric surfaces serve as the first step toward gaining a fundamental understanding of the interfacial properties in the current structural design of perovskite based solar cells, in order to achieve further breakthroughs in solar conversion efficiencies.« less

  3. Density Functional Studies of Stoichiometric Surfaces of Orthorhombic Hybrid Perovskite CH3NH3PbI3

    SciTech Connect

    Wang, Yun; Huang, Jingsong; Sumpter, Bobby G; Zhang, Haimin; Liu, Porun; Yang, Huagui; Zhao, Huijun

    2015-01-01

    Organic/inorganic hybrid perovskite materials are highly attractive for dye-sensitized solar cells as demonstrated by their rapid advances in energy conversion efficiency. In this work, the structures, energetics, and electronic properties for a range of stoichiometric surfaces of the orthorhombic perovskite CH3NH3PbI3 are theoretically studied using density functional theory. Various possible spatially and constitutionally isomeric surfaces are considered by diversifying the spatial orientations and connectivities of surface Pb-I bonds. The comparison of the surface energies for the most stable configurations identified for various surfaces shows that the stabilities of stoichiometric surfaces are mainly dictated by the coordination numbers of surface atoms, which are directly correlated with the numbers of broken bonds. Additionally, Coulombic interactions between I anions and organic countercations on the surface also contribute to the stabilization. Electronic properties are compared between the most stable (100) surface and the bulk phase, showing generally similar features except for the lifted band degeneracy and the enhanced bandgap energy for the surface. These studies on the stoichiometric surfaces serve as the first step toward gaining a fundamental understanding of the interfacial properties in the current structural design of perovskite based solar cells, in order to achieve further breakthroughs in solar conversion efficiencies.

  4. Thermogravimetric Analysis of Modified Hematite by Methane (CH{sub 4}) for Chemical-Looping Combustion: A Global Kinetics Mechanism

    SciTech Connect

    Monazam, Esmail R.; Breault, Ronald W.; Siriwardane, Ranjani; Miller, Duane D.

    2013-10-01

    Iron oxide (Fe{sub 2}O{sub 3}) or in its natural form (hematite) is a potential material to capture CO{sub 2} through the chemical-looping combustion (CLC) process. It is known that magnesium (Mg) is an effective methyl cleaving catalyst and as such it has been combined with hematite to assess any possible enhancement to the kinetic rate for the reduction of Fe{sub 2}O{sub 3} with methane. Therefore, in order to evaluate its effectiveness as a hematite additive, the behaviors of Mg-modified hematite samples (hematite 5% Mg(OH){sub 2}) have been analyzed with regard to assessing any enhancement to the kinetic rate process. The Mg-modified hematite was prepared by hydrothermal synthesis. The reactivity experiments were conducted in a thermogravimetric analyzer (TGA) using continuous stream of CH{sub 4} (5, 10, and 20%) at temperatures ranging from 700 to 825 {degrees}C over ten reduction cycles. The mass spectroscopy analysis of product gas indicated the presence of CO{sub 2}, H{sub 2}O, H{sub 2} and CO in the gaseous product. The kinetic data at reduction step obtained by isothermal experiments could be well fitted by two parallel rate equations. The modified hematite samples showed higher reactivity as compared to unmodified hematite samples during reduction at all investigated temperatures.

  5. Density Functional Studies of Stoichiometric Surfaces of Orthorhombic Hybrid Perovskite CH3NH3PbI3

    SciTech Connect

    Wang, Yun; Huang, Jingsong; Sumpter, Bobby G.; Zhang, Haimin; Liu, Porun; Yang, Huagui; Zhao, Huijun

    2014-12-19

    Organic/inorganic hybrid perovskite materials are highly attractive for dye-sensitized solar cells as demonstrated by their rapid advances in energy conversion efficiency. In this work, the structures, energetics, and electronic properties for a range of stoichiometric surfaces of the orthorhombic perovskite CH3NH3PbI3 are theoretically studied using density functional theory. Various possible spatially and constitutionally isomeric surfaces are considered by diversifying the spatial orientations and connectivities of surface Pb-I bonds. The comparison of the surface energies for the most stable configurations identified for various surfaces shows that the stabilities of stoichiometric surfaces are mainly dictated by the coordination numbers of surface atoms, which are directly correlated with the numbers of broken bonds. Additionally, Coulombic interactions between I anions and organic countercations on the surface also contribute to the stabilization. Electronic properties are compared between the most stable (100) surface and the bulk phase, showing generally similar features except for the lifted band degeneracy and the enhanced bandgap energy for the surface. These studies on the stoichiometric surfaces serve as the first step toward gaining a fundamental understanding of the interfacial properties in the current structural design of perovskite based solar cells, in order to achieve further breakthroughs in solar conversion efficiencies.

  6. The complete, temperature resolved experimental spectrum of methanol (CH{sub 3}OH) between 560 and 654 GHz

    SciTech Connect

    Fortman, Sarah M.; Neese, Christopher F.; De Lucia, Frank C.

    2014-02-20

    The complete spectrum of methanol (CH{sub 3}OH) has been characterized over a range of astrophysically significant temperatures in the 560.4-654.0 GHz spectral region. Absolute intensity calibration and analysis of 166 experimental spectra recorded over a slow 248-398 K temperature ramp provide a means for the simulation of the complete spectrum of methanol as a function of temperature. These results include contributions from v{sub t} = 3 and other higher states that are difficult to model via quantum mechanical (QM) techniques. They also contain contributions from the {sup 13}C isotopologue in terrestrial abundance. In contrast to our earlier work on semi-rigid species, such as ethyl cyanide and vinyl cyanide, significant intensity differences between these experimental values and those calculated by QM methods were found for many of the lines. Analysis of these differences shows the difficulty of the calculation of dipole matrix elements in the context of the internal rotation of the methanol molecule. These results are used to both provide catalogs in the usual line frequency, linestrength, and lower state energy format, as well as in a frequency point-by-point catalog that is particularly well suited for the characterization of blended lines.

  7. The efficiency limit of CH{sub 3}NH{sub 3}PbI{sub 3} perovskite solar cells

    SciTech Connect

    Sha, Wei E. I.; Ren, Xingang; Chen, Luzhou; Choy, Wallace C. H.

    2015-06-01

    With the consideration of photon recycling effect, the efficiency limit of methylammonium lead iodide (CH{sub 3}NH{sub 3}PbI{sub 3}) perovskite solar cells is predicted by a detailed balance model. To obtain convincing predictions, both AM 1.5 spectrum of Sun and experimentally measured complex refractive index of perovskite material are employed in the detailed balance model. The roles of light trapping and angular restriction in improving the maximal output power of thin-film perovskite solar cells are also clarified. The efficiency limit of perovskite cells (without the angular restriction) is about 31%, which approaches to Shockley-Queisser limit (33%) achievable by gallium arsenide (GaAs) cells. Moreover, the Shockley-Queisser limit could be reached with a 200 nm-thick perovskite solar cell, through integrating a wavelength-dependent angular-restriction design with a textured light-trapping structure. Additionally, the influence of the trap-assisted nonradiative recombination on the device efficiency is investigated. The work is fundamentally important to high-performance perovskite photovoltaics.

  8. Photocatalytic CO{sub 2} reduction by CH{sub 4} over montmorillonite modified TiO{sub 2} nanocomposites in a continuous monolith photoreactor

    SciTech Connect

    Tahir, Muhammad; Tahir, Beenish

    2015-03-15

    Highlights: TiO{sub 2}/MMT supported monolith photo-reactor was tested for CO{sub 2} reduction with CH{sub 4}. MMT inhibited crystal growth and enhanced TiO{sub 2} photo-activity in monolith reactor. CO{sub 2} was reduced by CH{sub 4} to CO, CH{sub 3}OH, C{sub 2}H{sub 6}, C{sub 3}H{sub 6} and C{sub 3}H{sub 8} in a monolith reactor. CO yield over TiO{sub 2}/MMT was 237.5 ?mol g-catal.{sup ?1} h{sup ?1}, a 2.52 fold than TiO{sub 2}. Stability test revealed TiO{sub 2}/MMT partially lost photo-activity in reused cyclic runs. - Abstract: In this study, the performance of montmorillonite (MMT) modified TiO{sub 2} nanocomposites for photocatalytic CO{sub 2} reduction with CH{sub 4} in a continuous monolith photoreactor has been investigated. The MMT modified TiO{sub 2} nanocomposites were dip-coated over monolith channels and were characterized by XRD, SEM, TEM, XPS, N{sub 2}-adsorptiondesorption and UVvis spectroscopy. The MMT produced anatase phase of TiO{sub 2} and reduced TiO{sub 2} crystallite size from 19 nm to 13 nm. CO was the major reduction product with a yield rate of 237.5 ?mol g-catal.{sup ?1} h{sup ?1} over 10 wt.% MMT-loaded TiO{sub 2} at 100 C, and CO{sub 2}/CH{sub 4} feed ratio 1.0. The photoactivity of MMT-loaded TiO{sub 2} monolithic catalyst was 2.52 times higher than bare TiO{sub 2}. Likewise, low concentrations of C{sub 2}H{sub 6}, CH{sub 3}OH, C{sub 3}H{sub 6} and C{sub 3}H{sub 8} were detected in the products mixture. These results inferred MMT modified TiO{sub 2} and monolith photoreactor were beneficial for enhancing photocatalysis process with appreciable productivity. The stability test revealed photoactivity of MMT-loaded TiO{sub 2} nanocomposites partially diminished in recycle runs.

  9. LINE LISTS FOR THE A {sup 2}Π-X {sup 2}Σ{sup +} (RED) AND B {sup 2}Σ{sup +}-X {sup 2}Σ{sup +} (VIOLET) SYSTEMS OF CN, {sup 13}C{sup 14}N, AND {sup 12}C{sup 15}N, AND APPLICATION TO ASTRONOMICAL SPECTRA

    SciTech Connect

    Sneden, Christopher; Lucatello, Sara; Ram, Ram S.; Brooke, James S. A.; Bernath, Peter E-mail: sara.lucatello@oapd.inaf.it E-mail: jsabrooke@gmail.com

    2014-10-01

    New red and violet system line lists for the CN isotopologues {sup 13}C{sup 14}N and {sup 12}C{sup 15}N have been generated. These new transition data are combined with those previously derived for {sup 12}C{sup 14}N, and applied to the determination of CNO abundances in the solar photosphere and in four red giant stars: Arcturus, the bright, very low-metallicity star HD 122563, and the carbon-enhanced metal-poor stars HD 196944 and HD 201626. When both red and violet system lines are detectable in a star, their derived N abundances are in good agreement. The mean N abundances determined in this work are also generally in accord with published values.

  10. Evaluation of the new cosmos sensor CH-01 for the detection of methane, in terms of selectivity and long-term stability

    SciTech Connect

    Massok, P.; Bertrand, D.

    1996-12-31

    For the last few years, Gaz de France has been interested in natural gas detection, which could become an additional service for its customers. Since these detectors would be linked to a shut-off valve, included in the new smart gas meter Dialogaz, they have to be reliable. That is why Gaz de France defined a protocol to evaluate sensors in terms of sensitivity to methane, selectivity to other gases and long-term stability. In the Gaz de France Research Centre laboratories, several commercialized sensors have already been tested among them the sensor CH-01, manufactured and distributed by New Cosmos Electric Co. Ltd, and distributed in Europe by Schlumberger Industries Gas Division, under the name CH-M.

  11. North American terrestrial CO2 uptake largely offset by CH4 and N2O emissions: toward a full accounting of the greenhouse gas budget

    DOE PAGES [OSTI]

    Tian, Hanqin; Chen, Guangsheng; Lu, Chaoqun; Xu, Xiaofeng; Hayes, Daniel J.; Ren, Wei; Pan, Shufen; Huntzinger, Deborah N.; Wofsy, Steven C.

    2014-03-14

    The terrestrial ecosystems of North America have been identified as a sink of atmospheric CO2 though there is no consensus on the magnitude. However, the emissions of non-CO2 greenhouse gases (CH4 and N2O) may offset or even overturn the climate cooling effect induced by the CO2 sink. Using a coupled biogeochemical model, in this study, we have estimated the combined global warming potentials (GWP) of CO2, CH4 and N2O fluxes in North American terrestrial ecosystems and quantified the relative contributions of environmental factors to the GWP changes during 1979–2010. The uncertainty range for contemporary global warming potential has been quantifiedmore » by synthesizing the existing estimates from inventory, forward modeling, and inverse modeling approaches. Our “best estimate” of net GWP for CO2, CH4 and N2O fluxes was₋0.50 ± 0.27 Pg CO2 eq/year (1 Pg=1015 g) in North American terrestrial ecosystems during 2001–2010. The emissions of CH4 and N2O from terrestrial ecosystems had offset about two thirds (73% ± 14%) of the land CO2 sink in the North American continent, showing large differences across the three countries, with offset ratios of 57% ± 8% in US, 83% ± 17 % in Canada and 329% ± 119 % in Mexico. Climate change and elevated tropospheric ozone concentration have contributed the most to GWP increase, while elevated atmospheric CO2 concentration have contributed the most to GWP reduction. Extreme drought events over certain periods could result in a positive GWP. By integrating the existing estimates, we have found a wide range of uncertainty for the combined GWP. In conclusion, from both climate change science and policy perspectives, it is necessary to integrate ground and satellite observations with models for a more accurate accounting of these three greenhouse gases in North America.« less

  12. Intermolecular C?H bond activation of benzene and pyridines by a vanadium(III) alkylidene including a stepwise conversion of benzene to a vanadium-benzyne complex

    SciTech Connect

    Andino, Jos G.; Kilgore, Uriah J.; Pink, Maren; Ozarowski, Andrew; Krzystek, J.; Telser, Joshua; Baik, Mu-Hyun; Mindiola, Daniel J.

    2012-01-20

    Breaking of the carbon-hydrogen bond of benzene and pyridine is observed with (PNP)V(CH{sub 2}tBu){sub 2} (1), and in the case of benzene, the formation of an intermediate benzyne complex (C) is proposed, and indirect proof of its intermediacy is provided by identification of (PNP)VO({eta}{sup 2}-C{sub 6}H{sub 4}) in combination with DFT calculations.

  13. Airborne CH2O measurements over the North Atlantic during the 1997 NARE campaign: Instrument comparisons and distributions

    SciTech Connect

    Fried, Alan; Lee, Yin -Nan; Frost, Greg; Wert, Bryan; Henry, Bruce; Drummond, James R.; Hubler, Gerd; Jobson, Tom

    2002-02-27

    Here, formaldehyde measurements from two independent instruments are compared with photochemical box model calculations. The measurements were made on the NOAA P-3 aircraft as part of the 1997 North Atlantic Regional Experiment (NARE 1997). After examining the possible reasons for the model-measurement discrepancy, we conclude that there are probably one or more additional unknown sources of CH2O in the North Atlantic troposphere.

  14. Alternative current conduction mechanisms of organic-inorganic compound [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4}

    SciTech Connect

    Ben Bechir, M. Karoui, K.; Guidara, K.; Ben Rhaiem, A.; Tabellout, M.

    2014-04-21

    [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} has been studied by X-ray powder diffraction patterns, differential scanning calorimetry (DSC), and impedance spectroscopy. The [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} hybrid compound is crystallized at room temperature (T ? 300?K) in the orthorhombic system with Pnma space group. Five phase transitions (T{sub 1}?=?255?K, T{sub 2}?=?282?K, T{sub 3}?=?302?K, T{sub 4}?=?320?K, and T{sub 5}?=?346?K) have been proved by DSC measurements. The electrical technique was measured in the 10{sup ?1}-10{sup 7}?Hz frequency range and 233363?K temperature interval. The frequency dependence of alternative current (AC) conductivity is interpreted in terms of Jonscher's law. The AC electrical conduction in [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} is analyzed by different processes, which can be attributed to several models: the correlated barrier hopping model in phase I, the overlapping large polaron tunneling model in phase II, the quantum mechanical tunneling model in phase IV, and the non-overlapping small polaron tunneling model in phases III, V, and VI. The conduction mechanism is studied with the help of Elliot's theory, and the Elliot's parameters are determined.

  15. Alternative current conduction mechanisms of organic-inorganic compound [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4}

    SciTech Connect

    Ben Bechir, M. Karoui, K.; Guidara, K.; Ben Rhaiem, A.; Tabellout, M.

    2014-05-28

    The [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} single crystal has been analyzed by X-ray powder diffraction patterns, differential scanning calorimetry (DSC), and electrical impedance spectroscopy. [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} crystallizes at room temperature in the monoclinic system with P2{sub 1}/{sub C} space group. Three phase transitions at T{sub 1}?=?226?K, T{sub 2}?=?264?K, and T{sub 3}?=?297?K have been evidenced by DSC measurements. The electrical technique was measured in the 10{sup ?1}10{sup 7}?Hz frequency range and 203313?K temperature intervals. The frequency dependence of alternative current (AC) conductivity is interpreted in terms of Jonscher's law (developed). The AC electrical conduction in [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} compound is studied by two processes which can be attributed to a hopping transport mechanism: the correlated barrier hopping model in phases I, II, and III, the non-overlapping small polaron tunneling model in phase IV. The conduction mechanism is interpreted with the help of Elliot's theory, and the Elliot's parameters are found.

  16. Dissociative adsorption of CH{sub 3}X (X = Br and Cl) on a silicon(100) surface revisited by density functional theory

    SciTech Connect

    Wang, Chen-Guang; Huang, Kai E-mail: wji@ruc.edu.cn; Ji, Wei E-mail: wji@ruc.edu.cn

    2014-11-07

    During the dissociative adsorption on a solid surface, the substrate usually participates in a passive manner to accommodate fragments produced upon the cleavage of the internal bond(s) of a (transient) molecular adsorbate. This simple picture, however, neglects the flexibility of surface atoms. Here, we report a Density Functional Theory study to revisit our early studies of the dissociative adsorption of CH{sub 3}X (X = Br and Cl) on Si(100). We have identified a new reaction pathway, which involves a flip of a silicon dimer; this new pathway agrees better with experiments. For our main exemplar of CH{sub 3}Br, insights have been gained using a simple model that involves a three-atom reactive center, Br-C-Si. When the silicon dimer flips, the interaction between C and Si in the Br-C-Si center is enhanced, evident in the increased energy-split of the frontier orbitals. We also examine how the dissociation dynamics of CH{sub 3}Br is altered on a heterodimer (Si-Al, Si-P, and Si-Ge) in a Si(100) surface. In each case, we conclude, on the basis of computed reaction pathways, that no heterodimer flipping is involved before the system transverses the transition state to dissociative adsorption.

  17. Electron-hole diffusion lengths >175 μm in solution-grown CH3NH3PbI3 single crystals

    DOE PAGES [OSTI]

    Dong, Qingfeng; Fang, Yanjun; Shao, Yuchuan; Mulligan, Padhraic; Qiu, Jie; Cao, Lei; Huang, Jinsong

    2015-02-27

    Long, balanced electron and hole diffusion lengths greater than 100 nanometers in the polycrystalline organolead trihalide compound CH3NH3PbI3 are critical for highly efficient perovskite solar cells. We found that the diffusion lengths in CH3NH3PbI3 single crystals grown by a solution-growth method can exceed 175 micrometers under 1 sun (100 mW cm–2) illumination and exceed 3 millimeters under weak light for both electrons and holes. The internal quantum efficiencies approach 100% in 3-millimeter-thick single-crystal perovskite solar cells under weak light. These long diffusion lengths result from greater carrier mobility, longer lifetime, and much smaller trap densities in the single crystals thanmore »in polycrystalline thin films. As a result, the long carrier diffusion lengths enabled the use of CH3NH3PbI3 in radiation sensing and energy harvesting through the gammavoltaic effect, with an efficiency of 3.9% measured with an intense cesium-137 source.« less

  18. Electron-hole diffusion lengths >175 μm in solution-grown CH3NH3PbI3 single crystals

    DOE PAGES [OSTI]

    Dong, Qingfeng; Fang, Yanjun; Shao, Yuchuan; Mulligan, Padhraic; Qiu, Jie; Cao, Lei; Huang, Jinsong

    2015-02-27

    Long, balanced electron and hole diffusion lengths greater than 100 nanometers in the polycrystalline organolead trihalide compound CH3NH3PbI3 are critical for highly efficient perovskite solar cells. We found that the diffusion lengths in CH3NH3PbI3 single crystals grown by a solution-growth method can exceed 175 micrometers under 1 sun (100 mW cm–2) illumination and exceed 3 millimeters under weak light for both electrons and holes. The internal quantum efficiencies approach 100% in 3-millimeter-thick single-crystal perovskite solar cells under weak light. These long diffusion lengths result from greater carrier mobility, longer lifetime, and much smaller trap densities in the single crystals thanmore » in polycrystalline thin films. As a result, the long carrier diffusion lengths enabled the use of CH3NH3PbI3 in radiation sensing and energy harvesting through the gammavoltaic effect, with an efficiency of 3.9% measured with an intense cesium-137 source.« less

  19. CW EC-QCL-based sensor for simultaneous detection of H2O, HDO, N2O and CH4 using multi-pass absorption spectroscopy

    DOE PAGES [OSTI]

    Yu, Yajun; Sanchez, Nancy P.; Griffin, Robert J.; Tittel, Frank K.

    2016-05-03

    A sensor system based on a continuous wave, external-cavity quantum-cascade laser (CW EC-QCL) was demonstrated for simultaneous detection of atmospheric H2O, HDO, N2O and CH4 using a compact, dense pattern multi-pass gas cell with an effective path-length of 57.6 m. The EC-QCL with a mode-hop-free spectral range of 1225-1285 cm-1 operating at similar to 7.8 mu m was scanned covering four neighboring absorption lines, for H2O at 1281.161 cm-1, HDO at 1281.455 cm-1, N2O at 1281.53 cm-1 and CH4 at 1281.61 cm-1. A first-harmonic-normalized wavelength modulation spectroscopy with second-harmonic detection (WMS-2f/1f) strategy was employed for data processing. An Allan-Werle deviationmore » analysis indicated that minimum detection limits of 1.77 ppmv for H2O, 3.92 ppbv for HDO, 1.43 ppbv for N2O, and 2.2 ppbv for CH4 were achieved with integration times of 50-s, 50-s, 100-s and 129-s, respectively. In conclusion, experimental measurements of ambient air are also reported.« less

  20. Synthesis and X-ray diffraction study of (Cs{sub 0.5}Ba{sub 0.25})[UO{sub 2}(CH{sub 3}COO){sub 3}] and Ba{sub 0.5}[UO{sub 2}(CH{sub 3}COO){sub 3}

    SciTech Connect

    Serezhkina, L. B.; Vologzhanina, A. V.; Klepov, V. V.; Serezhkin, V. N.

    2011-03-15

    Uranyl triacetate complexes (Cs{sub 0.5}Ba{sub 0.25})[UO{sub 2}(CH{sub 3}COO){sub 3}] (I) and Ba{sub 0.5}[UO{sub 2}(CH{sub 3}COO){sub 3}] (II) are synthesized for the first time and their structures are determined by X-ray diffraction. Both compounds crystallize in the cubic crystal system. The crystal data are as follows: a = 17.3289(7) Angstrom-Sign , V = 5203.7(4) Angstrom-Sign {sup 3}, space group I2{sub 1}3 and Z = 16 (I); a = 17.0515(8) Angstrom-Sign , V = 4957.8(4) Angstrom-Sign {sup 3}, space group I 4 bar 3d, and Z = 16 (II). In I and II, as in all uranyl triacetates studied earlier, the coordination polyhedron of the uranium atom is a hexagonal bipyramid whose vertices are occupied by the oxygen atoms of the uranyl and three acetate groups. The uranium-containing group belongs to the AB{sub 3}{sup 01} (A = UO{sub 2}{sup 2+}, B{sup 01} = CH{sub 3}COO{sup -}) crystal chemical group of uranyl complexes. It was found that compound II is isostructural to the (Rb{sub 0.50}Ba{sub 0.25})[UO{sub 2}(CH{sub 3}COO){sub 3}] studied earlier.

  1. Ch 1 FN South

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    - CHAPTER 1 Alabama Arkansas Florida Georgia Kentucky Louisiana Mississippi New Mexico North Carolina Oklahoma South Carolina Tennessee Texas Page Intentionally Left Blank. Nationwide Public Safety Broadband Network Draft Programmatic Environmental Impact Statement for the Southern United States VOLUME 1 - CHAPTER 1 October 2016 First Responder Network Authority Amanda Goebel Pereira, AICP NEPA Coordinator First Responder Network Authority U.S. Department of Commerce 12201 Sunrise Valley Dr.

  2. Pub-3000: CH45

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    C. Transporting Hazardous Materials Work Process D. Berkeley Lab Chemical Management System (Chemical Inventory) Work Process E. Chemical Hazard Descriptions Work Process F....

  3. CH Packaging Program Guidance

    SciTech Connect

    None, None

    2006-04-25

    The purpose of this document is to provide the technical requirements for preparation for use, operation, inspection, and maintenance of a Transuranic Package TransporterModel II (TRUPACT-II), a HalfPACT shipping package, and directly related components. This document complies with the minimum requirements as specified in the TRUPACT-II Safety Analysis Report for Packaging (SARP), HalfPACT SARP, and U.S. Nuclear Regulatory Commission (NRC) Certificates of Compliance (C of C) 9218 and 9279, respectively. In the event of a conflict between this document and the SARP or C of C, the C of C shall govern. The C of Cs state: "each package must be prepared for shipment and operated in accordance with the procedures described in Chapter 7.0, Operating Procedures, of the application." They further state: "each package must be tested and maintained in accordance with the procedures described in Chapter 8.0, Acceptance Tests and Maintenance Program of the Application." Chapter 9.0 of the SARP charges the U.S. Department of Energy (DOE) or the Waste Isolation Pilot Plant| (WIPP) management and operating (M&O) contractor with assuring packaging is used in accordance with the requirements of the C of C. Because the packaging is NRC-approved, users need to be familiar with Title 10 Code of Federal Regulations(CFR) §71.8. Any time a user suspects or has indications that the conditions ofapproval in the C of C were not met, the Carlsbad Field Office (CBFO) shall be notified immediately. The CBFO will evaluate the issue and notify the NRC if required.In accordance with 10 CFR Part 71, certificate holders, packaging users, and contractors or subcontractors who use, design, fabricate, test, maintain, or modify the packaging shall post copies of (1) 10 CFR Part 21 regulations, (2) Section 206 of the Energy Reorganization Act of 1974, and (3) NRC Form 3, Notice to Employees. These documents must be posted in a conspicuous location where the activities subject to these regulations are conducted.

  4. CH Packaging Program Guidance

    SciTech Connect

    None, None

    2008-09-11

    The purpose of this document is to provide the technical requirements for preparation for use, operation, inspection, and maintenance of a Transuranic Package Transporter Model II (TRUPACT-II), a HalfPACT shipping package, and directly related components. This document complies with the minimum requirements as specified in the TRUPACT-II Safety Analysis Report for Packaging (SARP), HalfPACT SARP, and U.S. Nuclear Regulatory Commission (NRC) Certificates of Compliance (C of C) 9218 and 9279, respectively. In the event of a conflict between this document and the SARP or C of C, the C of C shall govern. The C of Cs state: "each package must be prepared for shipment and operated in accordance with the procedures described in Chapter 7.0, Operating Procedures, of the pplication." They further state: "each package must be tested and maintained in accordance with the procedures described in Chapter 8.0, Acceptance Tests and Maintenance Program of the Application." Chapter 9.0 of the SARP charges the U.S. Department of Energy (DOE) or the Waste Isolation Pilot Plant (WIPP) management and operating (M&O) contractor with assuring packaging is used in accordance with the requirements of the C of C. Because the packaging is NRC-approved, users need to be familiar with Title 10 Code of Federal Regulations (CFR) §71.8. Any time a user suspects or has indications that the conditions of approval in the C of C were not met, the Carlsbad Field Office (CBFO) shall be notified immediately. The CBFO will evaluate the issue and notify the NRC if required. In accordance with 10 CFR Part 71, certificate holders, packaging users, and contractors or subcontractors who use, design, fabricate, test, maintain, or modify the packaging shall post copies of (1) 10 CFR Part 21 regulations, (2) Section 206 of the Energy Reorganization Act of 1974, and (3) NRC Form 3, Notice to Employees. These documents must be posted in a conspicuous location where the activities subject to these regulations are conducted. This document provides the instructions to be followed to operate, maintain, and test the TRUPACT-II and HalfPACT packaging. The intent of these instructions is to standardize operations. All users will follow these instructions or equivalent instructions that assure operations are safe and meet the requirements of the SARPs.

  5. CH Packaging Program Guidance

    SciTech Connect

    None, None

    2007-12-13

    The purpose of this document is to provide the technical requirements for preparation for use, operation, inspection, and maintenance of a Transuranic Package Transporter Model II (TRUPACT-II), a HalfPACT shipping package, and directly related components. This document complies with the minimum requirements as specified in the TRUPACT-II Safety Analysis Report for Packaging (SARP), HalfPACT SARP, and U.S. Nuclear Regulatory Commission (NRC) Certificates of Compliance (C of C) 9218 and 9279, respectively. In the event of a conflict between this document and the SARP or C of C, the C of C shall govern. The C of Cs state: "each package must be prepared for shipment and operated in accordance with the procedures described in Chapter 7.0, Operating Procedures, of the application." They further state: "each package must be tested and maintained in accordance with the procedures described in Chapter 8.0, Acceptance Tests and Maintenance Program of the Application." Chapter 9.0 of the SARP charges the U.S. Department of Energy (DOE) or the Waste Isolation Pilot Plant (WIPP) management and operating (M&O) contractor with assuring packaging is used in accordance with the requirements of the C of C. Because the packaging is NRC-approved, users need to be familiar with Title 10 Code of Federal Regulations (CFR) §71.8. Any time a user suspects or has indications that the conditions of approval in the C of C were not met, the Carlsbad Field Office (CBFO) shall be notified immediately. The CBFO will evaluate the issue and notify the NRC if required.In accordance with 10 CFR Part 71, certificate holders, packaging users, and contractors or subcontractors who use, design, fabricate, test, maintain, or modify the packaging shall post copies of (1) 10 CFR Part 21 regulations, (2) Section 206 of the Energy Reorganization Act of 1974, and (3) NRC Form 3, Notice to Employees. These documents must be posted in a conspicuous location where the activities subject to these regulations are conducted.

  6. CH Packaging Program Guidance

    SciTech Connect

    None, None

    2009-06-01

    The purpose of this document is to provide the technical requirements for preparation for use, operation, inspection, and maintenance of a Transuranic Package Transporter Model II (TRUPACT-II), a HalfPACT shipping package, and directly related components. This document complies with the minimum requirements as specified in the TRUPACT-II Safety Analysis Report for Packaging (SARP), HalfPACT SARP, and U.S. Nuclear Regulatory Commission (NRC) Certificates of Compliance (C of C) 9218 and 9279, respectively. In the event of a conflict between this document and the SARP or C of C, the C of C shall govern. The C of Cs state: "each package must be prepared for shipment and operated in accordance with the procedures described in Chapter 7.0, Operating Procedures, of the application." They further state: "each package must be tested and maintained in accordance with the procedures described in Chapter 8.0, Acceptance Tests and Maintenance Program of the Application." Chapter 9.0 of the SARP charges the U.S. Department of Energy (DOE) or the Waste Isolation Pilot Plant (WIPP) management and operating (M&O) contractor with assuring packaging is used in accordance with the requirements of the C of C. Because the packaging is NRC-approved, users need to be familiar with Title 10 Code of Federal Regulations (CFR) §71.8. Any time a user suspects or has indications that the conditions of approval in the C of C were not met, the Carlsbad Field Office (CBFO) shall be notified immediately. The CBFO will evaluate the issue and notify the NRC if required. In accordance with 10 CFR Part 71, certificate holders, packaging users, and contractors or subcontractors who use, design, fabricate, test, maintain, or modify the packaging shall post copies of (1) 10 CFR Part 21 regulations, (2) Section 206 of the Energy Reorganization Act of 1974, and (3) NRC Form 3, Notice to Employees. These documents must be posted in a conspicuous location where the activities subject to these regulations are conducted. This document provides the instructions to be followed to operate, maintain, and test the TRUPACT-II and HalfPACT packaging. The intent of these instructions is to standardize operations. All users will follow these instructions or equivalent instructions that assure operations are safe and meet the requirements of the SARPs.

  7. CH Packaging Program Guidance

    SciTech Connect

    Washington TRU Solutions LLC

    2005-02-28

    The purpose of this document is to provide the technical requirements for preparation for use, operation, inspection, and maintenance of a Transuranic Package Transporter Model II (TRUPACT-II), a HalfPACT shipping package, and directly related components. This document complies with the minimum requirements as specified in the TRUPACT-II Safety Analysis Report for Packaging (SARP), HalfPACT SARP, and U.S. Nuclear Regulatory Commission (NRC) Certificates of Compliance (C of C) 9218 and 9279, respectively. In the event of a conflict between this document and the SARP or C of C, the C of C shall govern. The C of Cs state: "each package must be prepared for shipment and operated in accordance with the procedures described in Chapter 7.0, Operating Procedures, of the application." They further state: "each package must be tested and maintained in accordance with the procedures described in Chapter 8.0, Acceptance Tests and Maintenance Program of the Application." Chapter 9.0 of the SARP charges the Waste Isolation Pilot Plant (WIPP) management and operating (M&O) contractor with assuring packaging is used in accordance with the requirements of the C of C. Because the packaging is NRC-approved, users need to be familiar with Title 10 Code of Federal Regulations (CFR) §71.8. Any time a user suspects or has indications that the conditions of approval in the C of C were not met, the Carlsbad Field Office (CBFO) shall be notified immediately. The CBFO will evaluate the issue and notify the NRC if required.

  8. CH Packaging Program Guidance

    SciTech Connect

    Washington TRU Solutions LLC

    2003-04-30

    The purpose of this document is to provide the technical requirements for preparation for use, operation, inspection, and maintenance of a Transuranic Package Transporter Model II (TRUPACT-II), a HalfPACT shipping package, and directly related components. This document complies with the minimum requirements as specified in the TRUPACT-II Safety Analysis Report for Packaging (SARP), HalfPACT SARP, and Nuclear Regulatory Commission (NRC) Certificates of Compliance (C of C) 9218 and 9279, respectively. In the event of a conflict between this document and the SARP or C of C, the C of C shall govern. The C of Cs state: ''each package must be prepared for shipment and operated in accordance with the procedures described in Chapter 7.0, Operating Procedures, of the application.'' They further state: ''each package must be tested and maintained in accordance with the procedures described in Chapter 8.0, Acceptance Tests and Maintenance Program of the Application.'' Chapter 9.0 of the SARP charges the WIPP management and operating (M&O) contractor with assuring packaging is used in accordance with the requirements of the C of C. Because the packaging is NRC-approved, users need to be familiar with 10 CFR 71.11. Any time a user suspects or has indications that the conditions of approval in the C of C were not met, the Carlsbad Field Office (CBFO) shall be notified immediately. CBFO will evaluate the issue and notify the NRC if required. This document provides the instructions to be followed to operate, maintain, and test the TRUPACT-II and HalfPACT packaging. The intent of these instructions is to standardize operations. All users will follow these instructions or equivalent instructions that assure operations are safe and meet the requirements of the SARPs.

  9. CH Packaging Program Guidance

    SciTech Connect

    Washington TRU Solutions LLC

    2002-03-04

    The purpose of this document is to provide the technical requirements for preparation for use, operation, inspection, and maintenance of a Transuranic Package Transporter Model II (TRUPACT-II), a HalfPACT Shipping Package, and directly related components. This document complies with the minimum requirements as specified in TRUPACT-II Safety Analysis Report for Packaging (SARP), HalfPACT SARP, and Nuclear Regulatory Commission (NRC) Certificates of Compliance (C of C) 9218 and 9279, respectively. In the event there is a conflict between this document and the SARP or C of C, the SARP and/or C of C shall govern. C of Cs state: ''each package must be prepared for shipment and operated in accordance with the procedures described in Chapter 7.0, Operating Procedures, of the application.'' They further state: ''each package must be tested and maintained in accordance with the procedures described in Chapter 8.0, Acceptance Tests and Maintenance Program of the Application.'' Chapter 9.0 of the SAR P charges the WIPP Management and Operation (M&O) contractor with assuring packaging is used in accordance with the requirements of the C of C. Because the packaging is NRC-approved, users need to be familiar with 10 CFR 71.11. Any time a user suspects or has indications that the conditions of approval in the C of C were not met, the Carlsbad Field Office (CBFO) shall be notified immediately. CBFO will evaluate the issue and notify the NRC if required. This document details the instructions to be followed to operate, maintain, and test the TRUPACT-II and HalfPACT packaging. The intent of these instructions is to standardize these operations. All users will follow these instructions or equivalent instructions that assure operations are safe and meet the requirements of the SARPs.

  10. Ultrafast dynamics of strong-field dissociative ionization ofCH2Br2 probed by femtosecond soft x-ray transient absorptionspectroscopy

    SciTech Connect

    Loh, Zhi-Heng; Leone, Stephen R.

    2008-01-15

    Femtosecond time-resolved soft x-ray transient absorption spectroscopy based on a high-order harmonic generation source is used to investigate the dissociative ionization of CH{sub 2}Br{sub 2} induced by 800 nm strong-field irradiation. At moderate peak intensities (2.0 x 10{sup 14} W/cm{sup 2}), strong-field ionization is accompanied by ultrafast C-Br bond dissociation, producing both neutral Br ({sup 2}P{sub 3/2}) and Br* ({sup 2}P{sub 1/2}) atoms together with the CH{sub 2}Br{sup +} fragment ion. The measured rise times for Br and Br* are 130 {+-} 22 fs and 74 {+-} 10 fs, respectively. The atomic bromine quantum state distribution shows that the Br/Br* population ratio is 8.1 {+-} 3.8 and that the Br {sup 2}P{sub 3/2} state is not aligned. The observed product distribution and the timescales of the photofragment appearances suggest that multiple field-dressed potential energy surfaces are involved in the dissociative ionization process. In addition, the transient absorption spectrum of CH{sub 2}Br{sub 2}{sup +} suggests that the alignment of the molecule relative to the polarization axis of the strong-field ionizing pulse determines the electronic symmetry of the resulting ion; alignment of the Br-Br, H-H, and C{sub 2} axis of the molecule along the polarization axis results in the production of the ion {tilde X}({sup 2}B{sub 2}), {tilde B}({sup 2}B{sub 1}) and {tilde C}({sup 2}A{sub 1}) states, respectively. At higher peak intensities (6.2 x 10{sup 14} W/cm{sup 2}), CH{sub 2}Br{sub 2}{sup +} undergoes sequential ionization to form the metastable CH{sub 2}Br{sub 2}{sup 2+} dication. These results demonstrate the potential of core-level probing with high-order harmonic transient absorption spectroscopy for studying ultrafast molecular dynamics.

  11. Impacts of the Niigataken Chūetsu-Oki Earthquake to the Kashiwazaki-Kariwa Nuclear Power Plant, Post-Earthquake Response, and Lessons Learned: U.S. Perspective for Design Basis Earthquakes and Beyond Design Basis Earthquakes

    Energy.gov [DOE]

    Impacts of the Niigataken Chūetsu-Oki Earthquake to the Kashiwazaki-Kariwa Nuclear Power Plant, Post-Earthquake Response, and Lessons Learned: U.S. Perspective for Design Basis Earthquakes and Beyond Design Basis Earthquakes

  12. Electronic properties of binary and mixed [RMNH]{sub n} (R=H,CH{sub 3}, M=Al,Ga,In) oligomers

    SciTech Connect

    Oranskaya, A. A. Pomogaeva, A. V. Timoshkin, A. Y.

    2015-03-30

    Theoretical investigation of structural and electronic properties is presented for the rod-like oligomers R{sub 3}-[MRNH]{sub 3n}-H{sub 3} and [RMNH]{sub n+1} (M=Ga,Al,In R=H,CH{sub 3}) of different lengths. Electronic structures of the oligomers with and without substitutions of Ga atoms with Al or In were studied at DFT level of theory. Clusters up to 8 nm of length were considered. A type of terminal groups of the oligomers is found to have a dominant influence on their electronic properties.

  13. Assessment of Standard Force Field Models against High-Quality ab initio Potential Curves for Prototypes of pi-pi, CH/pi, and SH/pi Interactions

    SciTech Connect

    Sumpter, Bobby G; Sherrill, David; Sinnokrot, Mutasem O; Marshall, Michael S.; Hohenstein, Edward G.; Walker, Ross; Gould, Ian R

    2009-01-01

    Several popular force fields, namely, CHARMM, AMBER, OPLS-AA, and MM3, have been tested for their ability to reproduce highly accurate quantum mechani- cal potential energy curves for noncovalent interactions in the benzene dimer, the benzene-CH4 complex, and the benzene-H2S complex. All of the force fields are semi-quantitatively correct, but none of them is consistently reliable quantitatively. Re-optimization of Lennard-Jones parameters and symmetry-adapted perturbation theory analysis for the benzene dimer suggests that better agreement cannot be expected unless more flexible functional forms (particularly for the electrostatic contributions)are employed for the empirical force fields.

  14. Chemical, FT-IR, and EXAFS study of the interaction between HFe/sub 4/(CH)(CO)/sup 12/ and partially dehydroxylated alumina

    SciTech Connect

    Drezdzon, M.A.; Tessier-Youngs, C.; Woodcock, C.; Blonsky, P.M.; Leal, O.; Teo, B.K.; Burwell, R.L. Jr.; Shriver, D.F.

    1985-07-17

    The initial reaction of HFe/sub 4/(CH)(CO)/sub 12/ with partially dehydroxylated alumina produces (HFe/sub 4/(C)(CO)/sub 12/)/sup -/, which is bound to the surface. Evolution of CO occurs slowly by extensive loss of CO from a small number of cluster molecules. This process leads to the coexistence of intact (HFe/sub 4/(C)(CO)/sub 12/)/sup -/ plus an iron or iron carbide like species. In keeping with this interpretation, the supported material displays activities for the reduction of Co and the hydrogenation of benzene and product distributions that are typical of iron metal.

  15. Quasiclassical trajectory study of the effect of antisymmetric stretch mode excitation on the O({sup 3}P) + CH{sub 4}(ν{sub 3} = 1) → OH + CH{sub 3} reaction on an analytical potential energy surface. Comparison with experiment

    SciTech Connect

    Monge-Palacios, M.; González-Lavado, E.; Espinosa-Garcia, J.

    2014-09-07

    Motivated by a recent crossed-beam experiment on the title reaction reported by Pan and Liu [J. Chem. Phys. 140, 191101 (2014)], a detailed dynamics study was performed at three collision energies using quasiclassical trajectory (QCT) calculations based on a full-dimensional potential energy surface recently developed by our group (PES-2014). Although theory/experiment agreement is not yet quantitative, in general the theoretical results reproduce the experimental evidence: the vibrational branching ratio of OH(v = 1)/OH(v = 0) is ∼0.8/0.2, excitation of the antisymmetric CH stretching mode in methane increases reactivity by factor 2.28–1.50, although an equivalent amount as translational energy is more efficient in promoting the reaction and, finally, product angular distribution shifts from backward in the CH{sub 4}(ν = 0) ground-state to sideways when the antisymmetric CH stretching mode is excited. These results give confidence to the PES-2014 surface, depend on the quantization procedure used, are comparable with recent QCT calculations or improve previous theoretical studies using a different surface, and demonstrate the utility of the theory/experiment collaboration.

  16. Influence of in-plane and bridging oxygen vacancies of SnO{sub 2} nanostructures on CH{sub 4} sensing at low operating temperatures

    SciTech Connect

    Bonu, Venkataramana Das, A. Prasad, Arun K.; Dhara, Sandip; Tyagi, A. K.; Krishna, Nanda Gopala

    2014-12-15

    Role of O defects in sensing pollutant with nanostructured SnO{sub 2} is not well understood, especially at low temperatures. SnO{sub 2} nanoparticles were grown by soft chemistry route followed by subsequent annealing treatment under specific conditions. Nanowires were grown by chemical vapor deposition technique. A systematic photoluminescence (PL) investigation of O defects in SnO{sub 2} nanostructures revealed a strong correlation between shallow donors created by the in-plane and the bridging O vacancies and gas sensing at low temperatures. These SnO{sub 2} nanostructures detected methane (CH{sub 4}), a reducing and green house gas at a low temperature of 50?C. Response of CH{sub 4} was found to be strongly dependent on surface defect in comparison to surface to volume ratio. Control over O vacancies during the synthesis of SnO{sub 2} nanomaterials, as supported by X-ray photoelectron spectroscopy and subsequent elucidation for low temperature sensing are demonstrated.

  17. 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

    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 OH bond cleavage, followed by CH and the second OH bond cleavages, whereas on the Ni/Pt surface, both OH 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.

  18. Spectroscopic analysis of H{sub 2}/CH{sub 4} microwave plasma and fast growth rate of diamond single crystal

    SciTech Connect

    Derkaoui, N.; Rond, C. Hassouni, K.; Gicquel, A.

    2014-06-21

    One of the best ways to increase the diamond growth rate is to couple high microwave power to the plasma. Indeed, increasing the power density leads to increase gas temperature the atomic hydrogen density in the plasma bulk, and to produce more hydrogen and methyl at the diamond surface. Experimental and numerical approaches were used to study the microwave plasma under high power densities conditions. Gas temperature was measured by optical emission spectroscopy and H-atom density using actinometry. CH{sub 3}-radical density was obtained using a 1D model that describes temperatures and plasma composition from the substrate to the top of the reactor. The results show that gas temperature in the plasma bulk, atomic hydrogen, and methyl densities at the diamond surface highly increase with the power density. As a consequence, measurements have shown that diamond growth rate also increases. At very high power density, we measured a growth rate of 40??m/h with an H-atom density of 5 10{sup 17} cm{sup ?3} which corresponds to a H{sub 2} dissociation rate higher than 50%. Finally, we have shown that the growth rate can be framed between a lower and an upper limit as a function depending only on the maximum of H-atom density measured or calculated in the plasma bulk. The results also demonstrated that increasing fresh CH{sub 4} by an appropriate injection into the boundary layer is a potential way to increase the diamond growth rates.

  19. C-H surface diamond field effect transistors for high temperature (400 °C) and high voltage (500 V) operation

    SciTech Connect

    Kawarada, H.; Tsuboi, H.; Naruo, T.; Yamada, T.; Xu, D.; Daicho, A.; Saito, T.; Hiraiwa, A.

    2014-07-07

    By forming a highly stable Al{sub 2}O{sub 3} gate oxide on a C-H bonded channel of diamond, high-temperature, and high-voltage metal-oxide-semiconductor field-effect transistor (MOSFET) has been realized. From room temperature to 400 °C (673 K), the variation of maximum drain-current is within 30% at a given gate bias. The maximum breakdown voltage (V{sub B}) of the MOSFET without a field plate is 600 V at a gate-drain distance (L{sub GD}) of 7 μm. We fabricated some MOSFETs for which V{sub B}/L{sub GD} > 100 V/μm. These values are comparable to those of lateral SiC or GaN FETs. The Al{sub 2}O{sub 3} was deposited on the C-H surface by atomic layer deposition (ALD) at 450 °C using H{sub 2}O as an oxidant. The ALD at relatively high temperature results in stable p-type conduction and FET operation at 400 °C in vacuum. The drain current density and transconductance normalized by the gate width are almost constant from room temperature to 400 °C in vacuum and are about 10 times higher than those of boron-doped diamond FETs.

  20. Inductively coupled plasma-reactive ion etching of InSb using CH{sub 4}/H{sub 2}/Ar plasma

    SciTech Connect

    Zhang Guodong; Sun Weiguo; Xu Shuli; Zhao Hongyan; Su Hongyi; Wang Haizhen

    2009-07-15

    InSb is an important material for optoelectronic devices. Most InSb devices are currently wet etched, and the etching geometries are limited due to the isotropic nature of wet etching. Inductively coupled plasma (ICP)-reactive ion etching (RIE) is a more desirable alternative because it offers a means of producing small anisotropic structures especially needed in large format infrared focal plane arrays. This work describes the novel use of ICP-RIE for fabricating InSb mesas with CH{sub 4}/H{sub 2}/Ar plasma and presents the influences of the process parameters on the etch rate and surface morphology. The parameters investigated include bias radio frequency power (50-250 W), %CH{sub 4} in H{sub 2} (10-50), argon (Ar) partial pressure (0-0.3 Pa with total pressure of 1.0 Pa), and total pressure (0.35-4 Pa). With the process parameters optimized in this investigated ranges, good etching results have been achieved with etch rates up to 80 nm/min, and etch features with sidewall angles of about 80 degree sign , the etched surface is as smooth as before the RIE process.

  1. Communication: Oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH{sub 3} radical cations

    SciTech Connect

    Vacher, Morgane; Bearpark, Michael J.; Robb, Michael A.

    2014-05-28

    Coupled electron-nuclear dynamics has been studied, using the Ehrenfest method, for four conformations of the glycine molecule and a single conformation of Gly-Gly-NH-CH{sub 3}. The initial electronic wavepacket was a superposition of eigenstates corresponding to ionization from the σ lone pairs associated with the carbonyl oxygens and the amine nitrogen. For glycine, oscillating charge migration (when the nuclei were frozen) was observed for the 4 conformers studied with periods ranging from 2 to 5 fs, depending on the energy gap between the lone pair cationic states. When coupled nuclear motion was allowed (which was mainly NH{sub 2} partial inversion), the oscillations hardly changed. For Gly-Gly-NH-CH{sub 3}, charge migration between the carbonyl oxygens and the NH{sub 2} lone pair can be observed with a period similar to glycine itself, also without interaction with nuclear motion. These simulations suggest that charge migration between lone pairs can occur independently of the nuclear motion.

  2. Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH{sub 2}{sup +}

    SciTech Connect

    Li, Y. Q.; Zhang, P. Y.; Han, K. L.

    2015-03-28

    A global many-body expansion potential energy surface is reported for the electronic ground state of CH{sub 2}{sup +} by fitting high level ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pV6Z basis set. The topographical features of the new global potential energy surface are examined in detail and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. In turn, in order to validate the potential energy surface, a test theoretical study of the reaction CH{sup +}(X{sup 1}Σ{sup +})+H({sup 2}S)→C{sup +}({sup 2}P)+H{sub 2}(X{sup 1}Σ{sub g}{sup +}) has been carried out with the method of time dependent wavepacket on the title potential energy surface. The total integral cross sections and the rate coefficients have been calculated; the results determined that the new potential energy surface can both be recommended for dynamics studies of any type and as building blocks for constructing the potential energy surfaces of larger C{sup +}/H containing systems.

  3. Structures and phases transition in hexylenediammonium pentachlorobismuthate (III) [NH{sub 3}(CH{sub 2}){sub 6}NH{sub 3}]BiCl{sub 5} crystal

    SciTech Connect

    Ouasri, A.; Jeghnou, H.; Rhandour, A.; Roussel, P.

    2013-04-15

    The crystal structure of [NH{sub 3}(CH{sub 2}){sub 6}NH{sub 3}]BiCl{sub 5} was determined at: 223 K [P2{sub 1}2{sub 1}2{sub 1} (Z=4), a=7.788(1), b=13.886(2), c=13.972(2) Å], 308 K [P2{sub 1}/n (Z=8), a=19.972(3), b=7.772(2), c=20.166(3) Å, β=92.32(1)°] and 378 K [Pnma (Z=4), a=13911(2), b=7.834(7), c=14.457(2) Å]. It was consisted of isolated (BiCl{sub 5}{sup 2−}){sub n} anionic chains composed by distorted octahedra BiCl{sub 6}{sup 3−} sharing two corners and {sup +}NH{sub 3}(CH{sub 2}){sub 6}NH{sub 3}{sup +} cations placed in the free cavities between anionic chains. In the β phase, there are two crystallographically inequivalent cations and two one-dimensional anionic chains (BiCl{sub 5}{sup 2−}){sub n} in which BiCl{sub 6}{sup 3−} octahedra was doubly tilted and simply tilted. Two structural phase transitions at low and high temperatures α (P2{sub 1}2{sub 1}2{sub 1}, 223 K)↔β (P2{sub 1}/n, 308 K)↔γ (Pnma, 373 K) are observed and discussed. It was crystallographically showed that both anionic and cationic entities contribute to phase transitions mechanisms. The BiCl{sub 6}{sup 3−} octahedra were found to posses significant distortions on decreasing temperature and became more distorted in α (223 K) phase. It is argued that these deformations are caused by weak to moderate N--H···Cl hydrogen bonding. - Graphical abstract: Projection of the crystal structure of [NH{sub 3}(CH{sub 2}){sub 6}NH{sub 3}]BiCl{sub 5} down the a axis at 208 K. Highlights: ► The crystal shows two phase transitions: α(223 K)↔β(308 K)↔γ(373 K). ► A discontinuous transition may be occurred between α and β phases. ► The α↔β and β↔γ phase transitions are of first order. ► Both anionic and cationic motions contribute to phase transition mechanisms. ► The BiCl{sub 6}{sup 3−} octahedra showed significant distortions on decreasing temperature.

  4. A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH{sub 4} system

    SciTech Connect

    Li, Jun E-mail: zhangdh@dicp.ac.cn; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H. E-mail: zhangdh@dicp.ac.cn; Xie, Daiqian; Guo, Hua

    2015-05-28

    We report a permutationally invariant global potential energy surface (PES) for the H + CH{sub 4} system based on ∼63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (J{sub tot} = 0) including the abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)].

  5. Low Surface Recombination Velocity in Solution-Grown CH3NH3PbBr3 Perovskite Single Crystal

    SciTech Connect

    Yang, Ye; Yan, Yong; Yang, Mengjin; Choi, Sukgeun; Zhu, Kai; Luter, Joseph M.; Beard, Matthew C.

    2015-08-06

    Organic-inorganic hybrid perovskites are attracting intense research effort due to their impressive performance in solar cells. While the carrier transport parameters such as mobility and bulk carrier lifetime shows sufficient characteristics, the surface recombination, which can have major impact on the solar cell performance, has not been studied. Here we measure surface recombination dynamics in CH3NH3PbBr3 perovskite single crystals using broadband transient reflectance spectroscopy. The surface recombination velocity is found to be 3.4±0.1 103 cm s-1, B2–3 orders of magnitude lower than that in many important unpassivated semiconductors employed in solar cells. Our result suggests that the planar grain size for the perovskite thin films should be larger thanB30 mm to avoid the influence of surface recombination on the effective carrier lifetime.

  6. Simplification of femtosecond transient absorption microscopy data from CH3NH3PbI3 perovskite thin films into decay associated amplitude maps

    DOE PAGES [OSTI]

    Doughty, Benjamin; Simpson, Mary Jane; Yang, Bin; Xiao, Kai; Ma, Ying -Zhong

    2016-02-16

    This work aims to simplify multi-dimensional femtosecond transient absorption microscopy (TAM) data into decay associated amplitude maps that describe the spatial distributions of dynamical processes occurring on various characteristic timescales. Application of this method to TAM data obtained from a model methyl-ammonium lead iodide (CH3NH3PbI3) perovskite thin film allows us to simplify the dataset consisting of a 68 time-resolved images into 4 decay associated amplitude maps. These maps provide a simple means to visualize the complex electronic excited-state dynamics in this system by separating distinct dynamical processes evolving on characteristic timescales into individual spatial images. This approach provides new insightmore » into subtle aspects of ultrafast relaxation dynamics associated with excitons and charge carriers in the perovskite thin film, which have recently been found to coexist at spatially distinct locations.« less

  7. van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes

    DOE PAGES [OSTI]

    Weck, Philippe F.; Kim, Eunja; Wang, Yifeng

    2016-04-13

    Interactions between CH4, COOH, NH3, OH, SH and armchair (n,n)(n=4,7,14) and zigzag (n,0)(n=7,12,25) single-walled carbon nanotubes (SWCNTs) have been systematically investigated within the framework of dispersion-corrected density functional theory (DFT-D2). Endohedral and exohedral molecular adsorption on SWCNT walls is energetically unfavorable or weak, despite the use of C6/r6 pairwise London-dispersion corrections. The effects of pore size and chirality on the molecule/SWCNTs interaction were also assessed. Furthermore, chemisorption of COOH, NH3, OH and SH at SWCNT edge sites was examined using a H-capped (7,0) SWCNT fragment and its impact on electrophilic, nucleophilic and radical attacks was predicted by means of Fukuimore » functions.« less

  8. Qualifying composition dependent p and n self-doping in CH{sub 3}NH{sub 3}PbI{sub 3}

    SciTech Connect

    Wang, Qi; Shao, Yuchuan; Huang, Jinsong; Xie, Haipeng; Lyu, Lu; Liu, Xiaoliang; Gao, Yongli

    2014-10-20

    We report the observation of self-doping in perovskite. CH{sub 3}NH{sub 3}PbI{sub 3} was found to be either n- or p-doped by changing the ratio of methylammonium halide (MAI) and lead iodine (PbI{sub 2}) which are the two precursors for perovskite formation. MAI-rich and PbI{sub 2}-rich perovskite films are p and n self-doped, respectively. Thermal annealing can convert the p-type perovskite to n-type by removing MAI. The carrier concentration varied as much as six orders of magnitude. A clear correlation between doping level and device performance was also observed.

  9. Analysis of the microwave, terahertz, and far infrared spectra of monodeuterated methanol CH{sub 2}DOH up to J = 26, K = 11, and o{sub 1}

    SciTech Connect

    Coudert, L. H.; Zemouli, M.; Motiyenko, R. A.; Margulès, L.; Klee, S.

    2014-02-14

    The first theoretical approach aimed at accounting for the energy levels of a non-rigid molecule displaying asymmetric-top asymmetric-frame internal rotation is developed. It is applied to a line position analysis of the high-resolution spectrum of the non-rigid CH{sub 2}DOH molecule and allows us to carry out a global analysis of a data set consisting of already available data and of microwave and far infrared transitions measured in this work. The analysis is restricted to the three lowest lying torsional levels (e{sub 0}, e{sub 1}, and o{sub 1}), to K ⩽ 11, and to J ⩽ 26. For the 8211 fitted lines, the unitless standard deviation is 2.4 and 103 parameters are determined including kinetic energy, hindering potential, and distortion effects parameters.

  10. Electronic structure evolution of fullerene on CH3NH3PbI3

    SciTech Connect

    Wang, Chenggong; Wang, Congcong; Liu, Xiaoliang; Kauppi, John; Shao, Yuchuan; Xiao, Zhengguo; Bi, Cheng; Huang, Jinsong; Gao, Yongli

    2015-03-19

    The thickness dependence of fullerene on CH3NH3PbI3 perovskitefilm surface has been investigated by using ultraviolet photoemission spectroscopy (UPS), X-ray photoemission spectroscopy(XPS), and inverse photoemission spectroscopy (IPES). The lowest unoccupied molecular orbital and highest occupied molecular orbital (HOMO) can be observed directly with IPES and UPS. It is observed that the HOMO level in fullerene shifts to lower binding energy. The XPS results show a strong initial shift of core levels to lower binding energy in the perovskite, which indicates that electrons transfer from the perovskitefilm to fullerene molecules. Further deposition of fullerene forms C60 solid, accompanied by the reduction of the electron transfer. As a result, the strongest electron transfer happened at 1/4 monolayer of fullerene.

  11. Origin and elimination of photocurrent hysteresis by fullerene passivation in CH3NH3PbI3 planar heterojunction solar cells

    DOE PAGES [OSTI]

    Shao, Yuchuan; Xiao, Zhengguo; Bi, Cheng; Yuan, Yongbo; Huang, Jinsong

    2014-12-15

    The large photocurrent hysteresis observed in many organometal trihalide perovskite solar cells has become a major hindrance impairing the ultimate performance and stability of these devices, while its origin was unknown. Here we demonstrate the trap states on the surface and grain boundaries of the perovskite materials to be the origin of photocurrent hysteresis and that the fullerene layers deposited on perovskites can effectively passivate these charge trap states and eliminate the notorious photocurrent hysteresis. Fullerenes deposited on the top of the perovskites reduce the trap density by two orders of magnitude and double the power conversion efficiency of CH3NH3PbI3more » solar cells. As a result, the elucidation of the origin of photocurrent hysteresis and its elimination by trap passivation in perovskite solar cells provides important directions for future enhancements to device efficiency.« less

  12. Magnetic field, frequency and temperature dependence of complex conductance of ultrathin La1.65Sr0.45CuO4/La2CuO4 films and the organic superconductors κ-(BEDT-TTF)2Cu[N(CN)2]Br

    SciTech Connect

    V. A. Gasparov; Bozovic, I.; He, Xi; Dubuis, G.; Pavuna, D.; Kushch, N. D.; Yagubskii, E. B.; Schlueter, J. A.

    2015-09-01

    In this study, we used atomic-layer molecular beam epitaxy (ALL-MBE) to synthesize bilayer films of a cuprate metal (La1.65Sr0.45CuO4) and a cuprate insulator (La2CuO4), in which interface superconductivity occurs in a layer that is just one-half unit cell thick. We have studied the magnetic field and temperature dependence of the complex sheet conductance, σ(ω), of these films, and compared them to κκ-(BEDT-TTF)2Cu[N(CN)2]Br single crystals. The magnetic field H was applied both parallel and perpendicular to the 2D conducting layers. Experiments have been carried out at frequencies between 23 kHz and 50 MHz using either two-coil mutual inductance technique, or the LC resonators with spiral or rectangular coils. The real and the imaginary parts of the mutual-inductance M(T,ω) between the coil and the sample were measured and converted to complex conductivity. For H perpendicular to the conducting layers, we observed almost identical behavior in both films and κ-Br single crystals: (i) the transition onset in the inductive response, Lk–1(T) occurs at a temperature lower by 2 K than in Re σ(T), (ii) this shift is almost constant with magnetic field up to 8 T; (iii) the vortex diffusion constant D(T) is exponential due to pinning of vortex cores. These results can be described by the extended dynamic theory of the Berezinski–Kosterlitz–Thouless (BKT) transition and dynamics of bound vortex–antivortex pairs with short separation lengths.

  13. Magnetic field, frequency and temperature dependence of complex conductance of ultrathin La1.65Sr0.45CuO4/La2CuO4 films and the organic superconductors κ-(BEDT-TTF)2Cu[N(CN)2]Br

    DOE PAGES [OSTI]

    V. A. Gasparov; Bozovic, I.; He, Xi; Dubuis, G.; Pavuna, D.; Kushch, N. D.; Yagubskii, E. B.; Schlueter, J. A.

    2015-09-01

    In this study, we used atomic-layer molecular beam epitaxy (ALL-MBE) to synthesize bilayer films of a cuprate metal (La1.65Sr0.45CuO4) and a cuprate insulator (La2CuO4), in which interface superconductivity occurs in a layer that is just one-half unit cell thick. We have studied the magnetic field and temperature dependence of the complex sheet conductance, σ(ω), of these films, and compared them to κκ-(BEDT-TTF)2Cu[N(CN)2]Br single crystals. The magnetic field H was applied both parallel and perpendicular to the 2D conducting layers. Experiments have been carried out at frequencies between 23 kHz and 50 MHz using either two-coil mutual inductance technique, or themore » LC resonators with spiral or rectangular coils. The real and the imaginary parts of the mutual-inductance M(T,ω) between the coil and the sample were measured and converted to complex conductivity. For H perpendicular to the conducting layers, we observed almost identical behavior in both films and κ-Br single crystals: (i) the transition onset in the inductive response, Lk–1(T) occurs at a temperature lower by 2 K than in Re σ(T), (ii) this shift is almost constant with magnetic field up to 8 T; (iii) the vortex diffusion constant D(T) is exponential due to pinning of vortex cores. These results can be described by the extended dynamic theory of the Berezinski–Kosterlitz–Thouless (BKT) transition and dynamics of bound vortex–antivortex pairs with short separation lengths.« less

  14. [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4}: Ferroelectric properties and characterization of phase transitions by Raman spectroscopy

    SciTech Connect

    Ben Bechir, M. Karoui, K.; Guidara, K.; Ben Rhaiem, A.; Bulou, A.; Tabellout, M.

    2014-12-07

    The X-ray powder diffraction pattern shows that at room temperature, [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} is crystallized in the orthorhombic system with Pnma space group. The phase transitions at T{sub 1} = 255 K, T{sub 2} = 282 K, T{sub 3} = 302 K, T{sub 4} = 320 K, and T{sub 5} = 346 K have been confirmed by the differential scanning calorimetry. The electrical technique was measured in the 10{sup −1}–10{sup 7 }Hz frequency range and 233–363 K temperature intervals. The temperature dependence of the dielectric constant at different temperatures proved that this compound is ferroelectric below 282 K. Besides, [N(CH{sub 3}){sub 3 }H]{sub 2}ZnCl{sub 4} shows classical ferroelectric behaviour near curie temperature. In order to characterize the phase transitions, Raman spectra have been recorded in the temperature range of 233–383 K and the frequency range related to the internal and external vibrations of the cations and anions (90–4000 cm{sup −1}). The temperature dependence of the Raman line shifts ν and the half-width Δν detects all phase transitions and confirms their nature, especially at 282 K that corresponds to the ferroelectric-paraelectric phase transition.

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    Department of Energy Notice of Intent to Prepare an Environmental Assessment EA-1592: Notice of Intent to Prepare an Environmental Assessment Modernization of Facilities and Infrastructure for the Non-Nuclear Production Activities Conducted at the Kansas City Plant Notice of Intent to Prepare an Environmental Assessment for the Transformation of Facilities and Infrastructure for the Non-Nuclear Production Activities Conducted at the National Nuclear Security Administration's Kansas City

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    6: Final Environmental Assessment EA-1846: Final Environmental Assessment Demonstration of Carbon Dioxide Capture and Sequestration of Steam Methane Reforming Process Gas Used for Large-Scale Hydrogen Production, Jefferson and Brazoria Counties, Texas EA-1846-FEA-2011.pdf (30.11 MB) More Documents & Publications EIS-0464: Draft Environmental Impact Statement EIS-0464: Final Environmental Impact Statement EIS-0464: Record of Decision County, NV | Department of Energy

    8: Fulcrum Sierra

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