National Library of Energy BETA

Sample records for benzene toluene xylene

  1. Detection of Benzene, Toluene, Ethyl Benzene, and Xylenes (BTEX) Using Toluene Dioxygenase-Peroxidase Coupling Reactions

    E-Print Network [OSTI]

    Chen, Wilfred

    Detection of Benzene, Toluene, Ethyl Benzene, and Xylenes (BTEX) Using Toluene Dioxygenase, whole-cell bioassay for the detection of bioavailable benzene, toluene, ethyl benzene, and xylenes (BTEX of the response obtained from the blank) of 10, 10, 20, and 50 µM was observed for benzene, toluene, ethyl benzene

  2. Primary and Secondary Glyoxal Formation from Aromatics: Experimental Evidence for the Bicycloalkyl-Radical Pathway from Benzene, Toluene, and p-Xylene

    E-Print Network [OSTI]

    -Radical Pathway from Benzene, Toluene, and p-Xylene R. Volkamer,*, U. Platt, and K. Wirtz Centro de Estudios Form: May 16, 2001 A new approach is presented to study the ring-cleavage process of benzene, toluene for the troposphere. The yield of glyoxal was determined to be 35% ( 10% for benzene and about 5% higher for toluene

  3. Genotoxicity and apoptosis in Drosophila melanogaster exposed to benzene, toluene and xylene: Attenuation by quercetin and curcumin

    SciTech Connect (OSTI)

    Singh, Mahendra P.; Mishra, M.; Sharma, A.; Shukla, A.K.; Mudiam, M.K.R.; Patel, D.K.; Ram, K. Ravi; Chowdhuri, D. Kar

    2011-05-15

    Monocyclic aromatic hydrocarbons (MAHs) such as benzene, toluene and xylene are being extensively used for various industrial and household purposes. Exposure to these hydrocarbons, occupationally or non-occupationally, is harmful to organisms including human. Several studies tested for toxicity of benzene, toluene and xylene, and interestingly, only a few studies looked into the attenuation. We used Drosophila model to test the genotoxic and apoptotic potential of these compounds and subsequently evaluated the efficiency of two phytochemicals, namely, quercetin and curcumin in attenuating test chemical induced toxicity. We exposed third instar larvae of wild type Drosophila melanogaster (Oregon R{sup +}) to 1.0-100.0 mM benzene, toluene or xylene, individually, for 12, 24 and 48 h and examined their apoptotic and genotoxic potential. We observed significantly (P < 0.001) increased apoptotic markers and genotoxicity in a concentration- and time-dependent manner in organisms exposed to benzene, toluene or xylene. We also observed significantly (P < 0.001) increased cytochrome P450 activity in larvae exposed to test chemicals and this was significantly reduced in the presence of 3',4'-dimethoxyflavone, a known Aryl hydrocarbon receptor (AhR) blocker. Interestingly, we observed a significant reduction in cytochrome P450 activity, GST levels, oxidative stress parameters, genotoxic and apoptotic endpoints when organisms were exposed simultaneously to test chemical along with quercetin or curcumin. The study further suggests the suitability of D. melanogaster as an alternate animal model for toxicological studies involving benzene, toluene and xylene and its potential in studying the protective role(s) of phytochemicals.

  4. www.rsc.org/analyst The airliquid interface of benzene, toluene, m-xylene, and

    E-Print Network [OSTI]

    ANALYST FULLPAPER THE www.rsc.org/analyst The air­liquid interface of benzene, toluene, m as an Advance Article on the web 10th April 2003 The air­liquid interface and the liquid-phase of benzene-zero hyperpolarizabilities of benzene and 1,3,5-trimethylbenzene. The orientation of the aromatic rings of these compounds

  5. Headspace solid-phase microextraction (HS-SPME) for the determination of benzene, toluene, ethylbenzene, and xylenes (BTEX) in foundry molding sand

    SciTech Connect (OSTI)

    Dungan, R.S. [USDA ARS, Beltsville, MD (United States). Environmental Management & Byproducts Utilization Laboratory

    2005-07-01

    The use of headspace solid-phase microextraction (HS-SPME) to determine benzene, toluene, ethylbenzene, and xylenes (BTEX) in foundry molding sand, specifically a 'green sand' (clay-bonded sand) was investigated. The BTEX extraction was conducted using a 75 {mu} M carboxen-polydimethylsiloxane (CAR-PDMS) fiber, which was suspended above 10 g of sample. The SPME fiber was desorbed in a gas chromatograph injector port (280{sup o}C for 1 min) and the analytes were characterized by mass spectrometry. The effects of extraction time and temperature, water content, and clay and bituminous coal percentage on HS-SPME of BTEX were investigated. Because green sands contain bentonite clay and carbonaceous material such as crushed bituminous coal, a matrix effect was observed. The detection limits for BTEX were determined to be {lt}= 0.18 ng g{sup -1} of green sand.

  6. Instantaneous Chemical Reactions in Benzene and Toluene

    E-Print Network [OSTI]

    Allen, Herman Camp

    1905-06-07

    KU ScholarWorks | The University of Kansas Pre-1923 Dissertations and Theses Collection Instantaneous Chemical Reac- tions in Benzene and Toluene June 7th, 1905 by Herman Camp Allen This work was digitized by the Scholarly Communications program... Chemistry Allen, H.C. 1905 "Instantaneous reactions (chemical) in benzene and toluene". I ! B f O H B M I O A L REACTIONS IN Bt«2F;»F! AND TQLUBMB, Presented to the faculty of the University of Kansas in partial fulfillment of the requirements...

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

    E-Print Network [OSTI]

    Trevitt, Adam J.

    2010-01-01

    of the CN Radical with Benzene and Toluene: Productare measured for the CN + benzene and CN + toluene reactionsdetection. The CN + benzene reaction rate coefficient at

  8. Mechanistic Studies of Reactions of Peroxodiiron(III) Intermediates in T201 Variants of Toluene/o-Xylene Monooxygenase Hydroxylase

    E-Print Network [OSTI]

    Lippard, Stephen J.

    Site-directed mutagenesis studies of a strictly conserved T201 residue in the active site of toluene/o-xylene monooxygenase hydroxylase (ToMOH) revealed that a single mutation can facilitate kinetic isolation of two ...

  9. Low temperature oxidation of benzene and toluene in mixture with ndecane

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Low temperature oxidation of benzene and toluene in mixture with ndecane Olivier Herbinet Abstract The oxidation of two blends, benzene/ndecane and toluene/ndecane, was studied in a jetstirred of benzene, only phenol could be quantified. In the case of toluene, significant amounts

  10. Assessment of dermal exposure to benzene and toluene in shoe manufacturing by activated carbon cloth patches

    E-Print Network [OSTI]

    California at Berkeley, University of

    Assessment of dermal exposure to benzene and toluene in shoe manufacturing by activated carbon activated carbon cloth (ACC) patches to study the probability and extent of dermal exposure to benzene for the contribution from the air through passive absorption of benzene and toluene on the ACC patches. Systemic

  11. Isomerization of xylene and methylation of toluene on zeolite H-ZSM-5 compound kinetics and selectivity

    SciTech Connect (OSTI)

    Beschmann, K; Riekert, L. (Institute fuer Chemische Verfahrenstechnik der Universitaet Karlsruhe (Germany))

    1993-06-01

    The alkylation of toluene with methanol and the isomerization of xylene were investigated separately and in detail on zeolite H-ZSM-5 as catalyst. The influence of crystal size alone on rates and product distributions was studied for two Si/Al ratios in the zeolite at 573 and 723 K in a gradientless batch-reactor. The isomer distribution in the xylene resulting from toluene methylation is constant from zero up to at least 50% conversion of the methanol in a stoichiometric mixture, H-ZSM-5 being always para-selective. para-Xylene prevails increasingly in the products when either crystal size, temperature, or Al content in the zeolite increase; essentially pure p-xylene can be obtained in the limit with unmodified H-ZSM-5 as catalyst. The rate of isomerization of xylene alone to an equilibrium mixture of isomers was found to be roughly proportional to the extent of the (external) surface of the zeolite crystals, the ratios of the rates of different reactions in the triangular scheme of isomerization being nearly independent of crystal size. The observations can be understood as resulting from the interaction of reaction an diffusion in the volume of the crystals. 34 refs., 11 figs., 4 tabs.

  12. Multiple Roles of Component Proteins in Bacterial Multicomponent Monooxygenases: Phenol Hydroxylase and Toluene/o-Xylene Monooxygenase from Pseudomonas sp. OX1

    E-Print Network [OSTI]

    Tinberg, Christine E.

    Phenol hydroxylase (PH) and toluene/o-xylene monooxygenase (ToMO) from Pseudomonas sp. OX1 require three or four protein components to activate dioxygen for the oxidation of aromatic substrates at a carboxylate-bridged ...

  13. Mobility of Supercooled liquid Toluene, Ethylbenzene, and Benzene...

    Office of Scientific and Technical Information (OSTI)

    and Benzene near their Glass Transition Temperatures Investigated using Inert Gas Permeation Citation Details In-Document Search Title: Mobility of Supercooled liquid...

  14. Solubilities of Toluene, Benzene and TCE in High-Biomass Systems

    SciTech Connect (OSTI)

    Barton, John W.; Vodraska, Christopher D; Flanary, Sandie A.; Davison, Brian H

    2008-01-01

    We report measurements of solubility limits for benzene, toluene, and TCE in systems that contain varying levels of biomass up to 0.13 g/mL. The solubility limit increased from 20 to 48 mM when biomass (in the form of yeast) was added to aqueous batch systems containing benzene. The toluene solubility limit increased from 4.9 to greater than 20 mM. For TCE, the solubility increased from 8 mM to more than 1000 mM. Solubility for TCE was most heavily impacted by biomass levels, changing by two orders of magnitude.

  15. The atmospheric release of benzene, toluene, ethylbenzene, and xylene from contaminated soils 

    E-Print Network [OSTI]

    Ramsey, Ronald Roland

    1993-01-01

    Chemicals may enter the environment in a number of ways accidents, spills during transport, leakage from waste disposal or storage sites, or discharge from industrial facilities. Hydrocarbons usually enter the environment through accidental spills...

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

    SciTech Connect (OSTI)

    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).

  17. Mobility of Supercooled liquid Toluene, Ethylbenzene, and Benzene near their Glass Transition Temperatures Investigated using Inert Gas Permeation

    SciTech Connect (OSTI)

    May, Robert A.; Smith, R. Scott; Kay, Bruce D.

    2013-11-21

    We investigate the mobility of supercooled liquid toluene, ethylbenzene, and benzene near their respective glass transition temperatures (Tg). The permeation rate of Ar, Kr, and Xe through the supercooled liquid created when initially amorphous overlayers heated above their glass transition temperature is used to determine the diffusivity. Amorphous benzene crystallizes at temperatures well below its Tg and as a result the inert gas underlayer remains trapped until the onset of benzene desorption. In contrast, for toluene and ethylbenzene the onset of inert gas permeation is observed at temperatues near Tg. The inert gas desorption peak temperature as a function of the heating rate and overlayer thickness is used to quantify the diffusivity of supercooled liquid toluene and ethylbenzene from 115 K to 135 K. In this temperature range, diffusivities are found to vary across five orders of magnitude (~10-14 to 10-9 cm2/s). These data are compared to viscosity measurements and used to determine the low temperature fractional Stokes-Einstein exponent. Efforts to determine the diffusivity of a mixture of benzene and ethylbenzene are detailed, and the effect of mixing these materials on benzene crystallization is explored using infrared spectroscopy.

  18. Degradative capacities and bioaugmentation potential of an anaerobic benzene-degrading bacterium strain DN11

    SciTech Connect (OSTI)

    Yuki Kasai; Yumiko Kodama; Yoh Takahata; Toshihiro Hoaki; Kazuya Watanabe

    2007-09-15

    Azoarcus sp. strain DN11 is a denitrifying bacterium capable of benzene degradation under anaerobic conditions. The present study evaluated strain DN11 for its application to bioaugmentation of benzene-contaminated underground aquifers. Strain DN11 could grow on benzene, toluene, m-xylene, and benzoate as the sole carbon and energy sources under nitrate-reducing conditions, although o- and p-xylenes were transformed in the presence of toluene. Phenol was not utilized under anaerobic conditions. Kinetic analysis of anaerobic benzene degradation estimated its apparent affinity and inhibition constants to be 0.82 and 11 {mu}M, respectively. Benzene-contaminated groundwater taken from a former coal-distillation plant site in Aichi, Japan was anaerobically incubated in laboratory bottles and supplemented with either inorganic nutrients (nitrogen, phosphorus, and nitrate) alone, or the nutrients plus strain DN11, showing that benzene was significantly degraded only when DN11 was introduced. Denaturing gradient gel electrophoresis of PCR-amplified 16S rRNA gene fragments, and quantitative PCR revealed that DN11 decreased after benzene was degraded. Following the decrease in DN11 16S rRNA gene fragments corresponding to bacteria related to Owenweeksia hongkongensis and Pelotomaculum isophthalicum, appeared as strong bands, suggesting possible metabolic interactions in anaerobic benzene degradation. Results suggest that DN11 is potentially useful for degrading benzene that contaminates underground aquifers at relatively low concentrations. 50 refs., 6 figs., 1 tab.

  19. Enhancing P-xylene selectivity during m-xylene transformation using mildly pre-coked ZSM-5 catalyst

    E-Print Network [OSTI]

    Al-Khattaf, Sulaiman

    -xylene theoretically obtainable from these aromatic compounds is very much limited by thermodynamics. Consequently [1]. It should be mentioned that toluene alkylation with methanol over ZSM-5 was the first test

  20. Field Derived Emission Factors For Formaldehyde and other Volatile Organic Compounds in FEMA Temporary Housing Units

    E-Print Network [OSTI]

    Parthasarathy, Srinandini

    2011-01-01

    Terpenes Benzene p-Xylene Styrene Toluene TMPD-DIB TMPD-MIBpentadecane Hexadecane Styrene Benzene Toluene m/p-xylene o-pentadecane hexadecane styrene benzene toluene m/p-xylene o-

  1. Physiological Relevance of Successive Hydroxylations of Toluene by Toluene para-Monooxygenase of Ralstonia pickettii

    E-Print Network [OSTI]

    Wood, Thomas K.

    Physiological Relevance of Successive Hydroxylations of Toluene by Toluene para (TpMO) of Ralstonia pickettii PKO1 (encoded by tbuA1UBVA2C) performs successive hydroxylations of benzene (Appl. Environ. Microbiol. 70: 3814, 2004) as well as hydroxylates toluene to a mixture of 90% p

  2. Assessment of Potential Benzene Contamination of the Ogallala Aquifer at the Pantex Plant, Texas

    E-Print Network [OSTI]

    Hazen, Terry

    Assessment of Potential Benzene Contamination of the Ogallala Aquifer at the Pantex Plant, Texas (near detection limits) concentrations of volatile organic compounds including benzene, toluene (MCL), measured concentrations of benzene were near or exceeded MCL values. Based on concerns raised

  3. Energy Efficiency Improvement and Cost Saving Opportunities for the Petrochemical Industry - An ENERGY STAR(R) Guide for Energy and Plant Managers

    E-Print Network [OSTI]

    Neelis, Maarten

    2008-01-01

    such as benzene, toluene, styrene, xylene, ethyl benzene,and ethyl benzene and styrene (used for polystyrene2 Vinylchloride 3 Ethylbenzene 1 Styrene 1 Formaldehyde 2

  4. Exposure Evaluation for Benzene, Lead and Noise in Vehicle and Equipment Repair Shops

    SciTech Connect (OSTI)

    Sweeney, Lynn C.

    2013-04-10

    An exposure assessment was performed at the equipment and vehicle maintenance repair shops operating at the U. S. Department of Energy Hanford site, in Richland, Washington. The maintenance shops repair and maintain vehicles and equipment used in support of the Hanford cleanup mission. There are three general mechanic shops and one auto body repair shop. The mechanics work on heavy equipment used in construction, cranes, commercial motor vehicles, passenger-type vehicles in addition to air compressors, generators, and farm equipment. Services include part fabrication, installation of equipment, repair and maintenance work in the engine compartment, and tire and brake services. Work performed at the auto body shop includes painting and surface preparation which involves applying body filler and sanding. 8-hour time-weighted-average samples were collected for benzene and noise exposure and task-based samples were collected for lead dust work activities involving painted metal surfaces. Benzene samples were obtained using 3M™ 3520 sampling badges and were analyzed for additional volatile organic compounds. These compounds were selected based on material safety data sheet information for the aerosol products used by the mechanics for each day of sampling. The compounds included acetone, ethyl ether, toluene, xylene, VM&P naphtha, methyl ethyl ketone, and trichloroethylene. Laboratory data for benzene, VM&P naphtha, methyl ethyl ketone and trichloroethylene were all below the reporting detection limit. Airborne concentrations for acetone, ethyl ether, toluene and xylene were all less than 10% of their occupational exposure limit. The task-based samples obtained for lead dusts were submitted for a metal scan analysis to identify other metals that might be present. Laboratory results for lead dusts were all below the reporting detection limit and airborne concentration for the other metals observed in the samples were less than 10% of the occupational exposure limit. Noise dosimetry sampling was performed on a random basis and was representative of the different work activities within the four shops. Twenty three percent of the noise samples exceeded the occupational exposure limit of 85 decibels for an 8-hour time-weightedaverage. Work activities where noise levels were higher included use of impact wrenches and grinding wheels.

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

    SciTech Connect (OSTI)

    Carlin, DA; Bertolani, SJ; Siegel, JB

    2015-01-01

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

  6. Polyfunctional catalyst for processiing benzene fractions

    SciTech Connect (OSTI)

    G. Byakov; B.D. Zubitskii; B.G. Tryasunov; I.Ya. Petrov

    2009-05-15

    A by-product of the coke industry is a raw benzene fraction benzene- 1 which may serve as for catalytic processes. The paper reports a study on the influence of the composition and temperatures on the activity and selectivity of NiO-V{sub 2}O{sub 6}-MoO{sub 3}/{gamma}-Al{sub 2}O{sub 3} catalysts and the corresponding binary and tertiary subsystems are studied by a pulse method in model reactions; the hydrodealkylating of toluene and the hydrodesulfurizing of thioprhene. The optimal catalyst composition is established. The new catalyst is compared with industrial catalysts.

  7. Baytown Energy Project 

    E-Print Network [OSTI]

    Porter, J.

    2006-01-01

    Mobil's Baytown Chemical Plant, the Baytown Energy Project (BEP) utilized this planning strategy to redeploy assets by changing the fractionation configuration of the plant. In the aromatics recovery plant, aromatics (benzene, toluene and xylenes... prefractionator followed by a set of integrated towers to separate the ternary product mixture of benzene toluene and xylenes from a toluene disproportionation unit. The towers also fractionated a concentrated benzene and toluene sidestream from the primary...

  8. Dissociation of Benzene Dication [C6H6]2+: Exploring the Potential Energy Surface Smriti Anand and H. Bernhard Schlegel*

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    Dissociation of Benzene Dication [C6H6]2+: Exploring the Potential Energy Surface Smriti Anand The singlet potential energy surface for the dissociation of benzene dication has been explored, and its three such as acetylene, cyclopropane, butadiene, cyclohexane, benzene, toluene, and naphthalene. The Coulomb explosion

  9. Mobility of Supercooled liquid Toluene, Ethylbenzene, and Benzene near

    Office of Scientific and Technical Information (OSTI)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfate Reducing(JournalspectroscopyReport)Fermentative Activity on Fate and Transport oftheir Glass

  10. Understanding orchestrated chemical reactions in toluene/o-xylene monooxygenase from pseudomonas sporium OX1

    E-Print Network [OSTI]

    Song, Woon Ju

    2011-01-01

    Chapter 1. Geometric and Functional Versatility of Carboxylate-Bridged Nonheme- Diiron Motifs: sMMO and ToMO. Several metalloenzymes utilize a carboxylate-bridged non-heme diiron motif for dioxygen activation. Despite their ...

  11. Modeling theta-theta Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents

    SciTech Connect (OSTI)

    Toni Smithl; Lyudmila V. Slipchenko; Mark S. Gordon

    2008-02-27

    This study compares the results of the general effective fragment potential (EFP2) method to the results of a previous combined coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] and symmetry-adapted perturbation theory (SAPT) study [Sinnokrot and Sherrill, J. Am. Chem. Soc., 2004, 126, 7690] on substituent effects in {pi}-{pi} interactions. EFP2 is found to accurately model the binding energies of the benzene-benzene, benzene-phenol, benzene-toluene, benzene-fluorobenzene, and benzene-benzonitrile dimers, as compared with high-level methods [Sinnokrot and Sherrill, J. Am. Chem. Soc., 2004, 126, 7690], but at a fraction of the computational cost of CCSD(T). In addition, an EFP-based Monte Carlo/simulated annealing study was undertaken to examine the potential energy surface of the substituted dimers.

  12. Quantifying Pollutant Emissions from Office Equipment Phase I Report

    E-Print Network [OSTI]

    Maddalena, R.L.; Destaillats, H.; Hodgson, A.T.; McKone, T.E.; Perino, C.

    2006-01-01

    toluene, ethylbenzene, xylenes, styrene, formaldehyde andtoluene, ethylbenzene, xylenes, styrene, formaldehyde andBicyclic aromatics Toluene Styrene Xylenes 2-Ethylhexanol n-

  13. Supplement of Atmos. Chem. Phys., 15, 14891502, 2015 http://www.atmos-chem-phys.net/15/1489/2015/

    E-Print Network [OSTI]

    Meskhidze, Nicholas

    propane toluene i-butane ethylbenzne n-butane m,p-xylene i-pentane o-xylene n-pentane Alkenes n-2001 Code for indoor environmental pollution control of civil building engineering 5 g/L -- 2002.01.01 #12-comparisons of (a) propane, (b) propene, (c) i-pentane, (d) benzene, and (e) toluene measurements among online GC

  14. Soot precursor measurements in benzene and hexane diffusion flames

    SciTech Connect (OSTI)

    Kobayashi, Y.; Furuhata, T.; Amagai, K.; Arai, M.

    2008-08-15

    To clarify the mechanism of soot formation in diffusion flames of liquid fuels, measurements of soot and its precursors were carried out. Sooting diffusion flames formed by a small pool combustion equipment system were used for this purpose. Benzene and hexane were used as typical aromatic and paraffin fuels. A laser-induced fluorescence (LIF) method was used to obtain spatial distributions of polycyclic aromatic hydrocarbons (PAHs), which are considered as soot particles. Spatial distributions of soot in test flames were measured by a laser-induced incandescence (LII) method. Soot diameter was estimated from the temporal change of LII intensity. A region of transition from PAHs to soot was defined from the results of LIF and LII. Flame temperatures, PAH species, and soot diameters in this transition region were investigated for both benzene and hexane flames. The results show that though the flame structures of benzene and hexane were different, the temperature in the PAHs-soot transition region of the benzene flame was similar to that of the hexane flame. Furthermore, the relationship between the PAH concentrations measured by gas chromatography in both flames and the PAH distributions obtained from LIF are discussed. It was found that PAHs with smaller molecular mass, such as benzene and toluene, remained in both the PAHs-soot transition and sooting regions, and it is thought that molecules heavier than pyrene are the leading candidates for soot precursor formation. (author)

  15. Drinking Water Problems: Benzene 

    E-Print Network [OSTI]

    Dozier, Monty; Lesikar, Bruce J.

    2009-04-16

    , chlorine, radon and some metals. A typical water softener will not remove benzene from water. Home granular activated carbon systems are usu- ally simple. The activated charcoal is packaged in filter cartridges that are inserted into a purification...

  16. Benzene Monitor System report

    SciTech Connect (OSTI)

    Livingston, R.R.

    1992-10-12

    Two systems for monitoring benzene in aqueous streams have been designed and assembled by the Savannah River Technology Center, Analytical Development Section (ADS). These systems were used at TNX to support sampling studies of the full-scale {open_quotes}SRAT/SME/PR{close_quotes} and to provide real-time measurements of benzene in Precipitate Hydrolysis Aqueous (PHA) simulant. This report describes the two ADS Benzene Monitor System (BMS) configurations, provides data on system operation, and reviews the results of scoping tests conducted at TNX. These scoping tests will allow comparison with other benzene measurement options being considered for use in the Defense Waste Processing Facility (DWPF) laboratory. A report detailing the preferred BMS configuration statistical performance during recent tests has been issued under separate title: Statistical Analyses of the At-line Benzene Monitor Study, SCS-ASG-92-066. The current BMS design, called the At-line Benzene Monitor (ALBM), allows remote measurement of benzene in PHA solutions. The authors have demonstrated the ability to calibrate and operate this system using peanut vials from a standard Hydragard{trademark} sampler. The equipment and materials used to construct the ALBM are similar to those already used in other applications by the DWPF lab. The precision of this system ({+-}0.5% Relative Standard Deviation (RSD) at 1 sigma) is better than the purge & trap-gas chromatograpy reference method currently in use. Both BMSs provide a direct measurement of the benzene that can be purged from a solution with no sample pretreatment. Each analysis requires about five minutes per sample, and the system operation requires no special skills or training. The analyzer`s computer software can be tailored to provide desired outputs. Use of this system produces no waste stream other than the samples themselves (i.e. no organic extractants).

  17. Toluene pyrolysis studies and high temperature reactions of propargyl chloride

    SciTech Connect (OSTI)

    Kern, R.D.; Chen, H.; Qin, Z. [Univ. of New Orleans, LA (United States)

    1993-12-01

    The main focus of this program is to investigate the thermal decompositions of fuels that play an important role in the pre-particle soot formation process. It has been demonstrated that the condition of maximum soot yield is established when the reaction conditions of temperature and pressure are sufficient to establish a radical pool to support the production of polyaromatic hydrocarbon species and the subsequent formation of soot particles. However, elevated temperatures result in lower soot yields which are attributed to thermolyses of aromatic ring structures and result in the bell-shaped dependence of soot yield on temperature. The authors have selected several acyclic hydrocarbons to evaluate the chemical thermodynamic and kinetic effects attendant to benzene formation. To assess the thermal stability of the aromatic ring, the authors have studied the pyrolyses of benzene, toluene, ethylbenzene, chlorobenzene and pyridine. Time-of-flight mass spectrometry (TOF) is employed to analyze the reaction zone behind reflected shock waves. Reaction time histories of the reactants, products, and intermediates are constructed and mechanisms are formulated to model the experimental data. The TOF work is often performed with use of laser schlieren densitometry (LS) to measure density gradients resulting from the heats of various reactions involved in a particular pyrolytic system. The two techniques, TOF and LS, provide independent and complementary information about ring formation and ring rupture reactions.

  18. HAZARDOUS WASTE & HAZARDOUS MATERIALS Volume 13, Number 2, 1996

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    bioremediation systems in Brazil. INTRODUCTION Groundwater contamination by petroleum hydrocarbons contamination by the toxic and water soluble components such as benzene, toluene, and xylenes (BTX promise as a cost-effective approach to hydrocarbon plume management. This technique requires thorough

  19. Attenuation of dilute aromatic hydrocarbon transport by a block copolymer in a compacted vertisol 

    E-Print Network [OSTI]

    Akin, James Browning

    2001-01-01

    supplies. The study was performed to determine if the modification of a compacted soil liner with a thermoplastic elastomer block copolymer could successfully sequester benzene, toluene, ethylbenzene, and xylenes and meet the United States Environmental...

  20. ALDEHYDE AND OTHER VOLATILE ORGANIC CHEMICAL EMISSIONS IN FOUR FEMA TEMPORARY HOUSING UNITS – FINAL REPORT

    E-Print Network [OSTI]

    Maddalena, Randy L.

    2008-01-01

    of four chemicals (styrene, tetradecane, pentadecane and theTwo of the compounds (styrene and acetaldehyde) had similarToluene Ethylbenzene p-Xylene Styrene Propyl-benzene 1,3,5-

  1. Dioxygen activation and substrate hydroxylation by the hydroxylase component of toluene/O-xylene monooxygenase from pseudomonas sporium OX1

    E-Print Network [OSTI]

    Murray, Leslie Justin

    2007-01-01

    Non-heme carboxylate-bridged diiron centers in the hydroxylase components of the bacterial multicomponent monooxygenases activate dioxygen at structurally homologous active sites. Catalysis requires the management of four ...

  2. Quantum chromodynamics quark benzene

    E-Print Network [OSTI]

    Jialun Ping; Chengrong Deng; Fan Wang; T. Goldman

    2007-11-28

    A six-quark state with the benzene-like structure is proposed and studied based on color string model. The calculation with the quadratic confinement show that such structure has the lowest energy among the various hidden color six-quark structures proposed so far. Its possible effect on $NN$ scattering is discussed.

  3. The mono-chlor, mono-iodo derivatives of toluene

    E-Print Network [OSTI]

    Long, Henry Johnson

    1922-01-01

    -iodo benzene. .......... 5 l-Methyl-2-amino-4-iodo benzene. 6 l-Methyl-2-benzoyl amino-4-iodo benzene. ...... 7 1-Methyl-2-acetyl amino-4-iodo benzene 7 l-Methyl-2-benzal araino-4-iodo benzene ••••••• 8 0-Tolyl, 2-iodo-6-methyl phenyl, thiourea 8... 1-Methyl-2-amino-4-iodo benzene hydrochloride. ... 9 1-METHYL-2-CH10R-5-I0D0 BENZEHE. .11 l-Methyl-2-chlor-5-acetyl amino benzene. ...... 11 l-Methyl-2-chlor-5-iodo-?-nitro benzene 13 l-Methyl-2-amino-5-iodo benzene. . . 14 1-METHYL - 2 -1ODO- 3...

  4. Baytown Xylene Fractionation Energy Reduction using Dynamic Matrix Control (DMC) 

    E-Print Network [OSTI]

    Hokanson, D.

    2014-01-01

    Energy Reduction using Dynamic Matrix Control (DMC) IETC 2014 New Orleans, Louisiana David Hokanson ExxonMobil Research and Engineering May 22, 2014 ESL-IE-14-05-33 Proceedings of the Thrity-Sixth Industrial Energy Technology Conference New Orleans, LA.... May 20-23, 2014 2Outline • Baytown Chemical Complex • Xylene Fractionation Overview • Dynamic Matrix Control • Results • Benefits/Wrap-Up ESL-IE-14-05-33 Proceedings of the Thrity-Sixth Industrial Energy Technology Conference New Orleans, LA. May 20...

  5. Fuel Dependence of Benzene Pathways

    SciTech Connect (OSTI)

    Zhang, H; Eddings, E; Sarofim, A; Westbrook, C

    2008-07-14

    The relative importance of formation pathways for benzene, an important precursor to soot formation, was determined from the simulation of 22 premixed flames for a wide range of equivalence ratios (1.0 to 3.06), fuels (C{sub 1}-C{sub 12}), and pressures (20 to 760 torr). The maximum benzene concentrations in 15 out of these flames were well reproduced within 30% of the experimental data. Fuel structural properties were found to be critical for benzene production. Cyclohexanes and C{sub 3} and C{sub 4} fuels were found to be among the most productive in benzene formation; and long-chain normal paraffins produce the least amount of benzene. Other properties, such as equivalence ratio and combustion temperatures, were also found to be important in determining the amount of benzene produced in flames. Reaction pathways for benzene formation were examined critically in four premixed flames of structurally different fuels of acetylene, n-decane, butadiene, and cyclohexane. Reactions involving precursors, such as C{sub 3} and C{sub 4} species, were examined. Combination reactions of C{sub 3} species were identified to be the major benzene formation routes with the exception of the cyclohexane flame, in which benzene is formed exclusively from cascading fuel dehydrogenation via cyclohexene and cyclohexadiene intermediates. Acetylene addition makes a minor contribution to benzene formation, except in the butadiene flame where C{sub 4}H{sub 5} radicals are produced directly from the fuel, and in the n-decane flame where C{sub 4}H{sub 5} radicals are produced from large alkyl radical decomposition and H atom abstraction from the resulting large olefins.

  6. Collision lifetimes of polyatomic molecules at low temperatures: Benzene–benzene vs benzene–rare gas atom collisions

    SciTech Connect (OSTI)

    Cui, Jie; Krems, Roman V.; Li, Zhiying

    2014-10-28

    We use classical trajectory calculations to study the effects of the interaction strength and the geometry of rigid polyatomic molecules on the formation of long-lived collision complexes at low collision energies. We first compare the results of the calculations for collisions of benzene molecules with rare gas atoms He, Ne, Ar, Kr, and Xe. The comparison illustrates that the mean lifetimes of the collision complexes increase monotonically with the strength of the atom–molecule interaction. We then compare the results of the atom–benzene calculations with those for benzene–benzene collisions. The comparison illustrates that the mean lifetimes of the benzene–benzene collision complexes are significantly reduced due to non-ergodic effects prohibiting the molecules from sampling the entire configuration space. We find that the thermally averaged lifetimes of the benzene–benzene collisions are much shorter than those for Xe with benzene and similar to those for Ne with benzene.

  7. Butyl acetate replaces toluene to remove phenol from water

    SciTech Connect (OSTI)

    Hodel, A.E.

    1993-03-01

    Plastics Engineering Co. manufactures phenol formaldehyde resins and molding compounds at a plant in Sheboygan, WI. Process water from the plant, containing 7% phenol and 1% methanol, requires treatment prior to discharge to the sewer. Toluene was used as a solvent in a countercurrent liquid-liquid extraction column. A vacuum distillation of the extract separated the phenol and toluene. The raffinate (1% methanol, 98% water and 1% toluene) was stripped to recover the toluene and remove methanol from the bottoms prior to discharge. Methanol was not recovered. Disposal costs for the waste methanol (with about 10% toluene as an azeotrope) were high.

  8. Process for the preparation of ethyl benzene

    DOE Patents [OSTI]

    Smith, Jr., Lawrence A. (Houston, TX); Arganbright, Robert P. (Houston, TX); Hearn, Dennis (Houston, TX)

    1995-01-01

    Ethyl benzene is produced in a catalyst bed under 0.25 to 50 atmospheres of pressure and at temperatures in the range of 50.degree. C. to 300.degree. C., using as the catalyst a mole sieve characterized as acidic by feeding ethylene to the catalyst bed while benzene is conveniently added through the reflux to result in a molar excess present in the reactor to that required to react with ethylene, thereby reacting substantially all of the ethylene and recovering benzene as the principal overhead and ethyl benzene and diethyl benzene in the bottoms. The bottoms are fractionated, the ethyl benzene recovered and the bottoms are contacted with benzene in the liquid phase in a fixed bed straight pass reactor under conditions to transalkylate the benzene thereby converting most of the diethyl benzene to ethyl benzene which is again separated and recovered.

  9. Process for the preparation of ethyl benzene

    DOE Patents [OSTI]

    Smith, L.A. Jr.; Arganbright, R.P.; Hearn, D.

    1995-12-19

    Ethyl benzene is produced in a catalyst bed under 0.25 to 50 atmospheres of pressure and at temperatures in the range of 50 C to 300 C, using as the catalyst a mole sieve characterized as acidic by feeding ethylene to the catalyst bed while benzene is conveniently added through the reflux to result in a molar excess present in the reactor to that required to react with ethylene, thereby reacting substantially all of the ethylene and recovering benzene as the principal overhead and ethyl benzene and diethyl benzene in the bottoms. The bottoms are fractionated, the ethyl benzene recovered and the bottoms are contacted with benzene in the liquid phase in a fixed bed straight pass reactor under conditions to transalkylate the benzene thereby converting most of the diethyl benzene to ethyl benzene which is again separated and recovered. 2 figs.

  10. Xylenes Reactions and Diffusions in ZSM-5 Zeolite based Catalyst S. Al-Khattaf*

    E-Print Network [OSTI]

    Al-Khattaf, Sulaiman

    a great challenge to both the academic field and petrochemical industry. However, the introduction of ZSM-5 for xylene transformation process by Mobil workers in the early 1970s represented a clear

  11. ENVIRONMENT, HEALTH AND SAFETY ACRONYMS AFRD Accelerator and Fusion Research Division

    E-Print Network [OSTI]

    Knowles, David William

    of Energy Lab Accreditation Program DOT Department of Transportation (Federal Agency) DSC Department benzene, toluene, ethyl benzene, and xylene CAA Clean Air Act CARB California Air Resources Board CCCSD Advisory Commission CEQA California Environmental Quality Act of 1970 CERCLA Comprehensive Environmental

  12. Sorption Hysteresis of Benzene in Charcoal Particles

    E-Print Network [OSTI]

    Muzzio, Fernando J.

    Sorption Hysteresis of Benzene in Charcoal Particles W A S H I N G T O N J . B R A I D A , , J O (benzene) in water to a maple- wood charcoal prepared by oxygen-limited pyrolysis at 673 K. Gas adsorption m2/g, and appreciable porosity in ultramicropores Benzene sorption- desorption conditions

  13. Interphase Cytogenetics of Workers Exposed to Benzene

    E-Print Network [OSTI]

    California at Berkeley, University of

    Interphase Cytogenetics of Workers Exposed to Benzene Luoping Zhang,1 Nathaniel Rothman,2 Yunxia has been used to demonstrate that the benzene metabolites hydroquinone and 1,2,4-benzenetriol induce FISH procedure to perform cytogenetic analyses on the blood cells of 43 workers exposed to benzene

  14. UNCORRECTEDPROOF Assessment of anaerobic benzene degradation

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    UNCORRECTEDPROOF Assessment of anaerobic benzene degradation potential using 16S rRNA gene Engineering, Rice University, MS 317, Houston, TX 77251-1892, USA. Summary Benzene is a common groundwater-contaminated aquifers. Thus, determining the potential for anaerobic benzene deg- radation is important to assess

  15. Continuous Operation of Foamed Emulsion Bioreactors Treating Toluene Vapors

    E-Print Network [OSTI]

    .interscience.wiley.com). DOI: 10.1002/bit.20619 Abstract: Continuous operation of a new bioreactor for air pollution control biofilters and biotrickling filters for the treatment of air pollutants such as toluene. ß 2005 Wiley Periodicals, Inc. Keywords: VOC control; biofilter; air pollution control; toluene; biologically activated

  16. Aromatics Extraction Plant Design Using Synthesis Techniques 

    E-Print Network [OSTI]

    Wilcox, R. J.; Nedwick, R.

    1987-01-01

    and condenser duties and temperatures and estimating the traffic and number of trays in each column to estimate its capital cost. APPUCATION TO THE SPECIFIC DESIGN A new plant was designed to produce benzene, toluene, and xylene by extraction... to extract an aromatics stream from a C 6 -C o heart cut of hydrogenated pyrolysis gasoline, leaving a raffinate containing paraffins and naphthenes. The Distillation Section distills the aromatics stream into high purity benzene, toluene, and Co...

  17. Methods for the synthesis and polymerization of .alpha.,.alpha.'-dihalo-p-xylenes

    DOE Patents [OSTI]

    Ferraris, John P. (Coppell, TX); Neef, Charles J. (Garland, TX)

    2002-07-30

    The present invention describes an improved method for the polymerization of .alpha.,.alpha.-dihalo-p-xylene's such as the .alpha.,.alpha.'-dihalo-2-methoxy-5-(2-ethylhexyloxy)-xylene's. The procedure for synthesis is based on the specific order of addition of reagents and the use of an anionic initiator that allows control of the molecular weight of the polymer. The molecular weight control allows processability of the polymer which is important for its utility in applications including in light-emitting-diodes, field effect transistors and photovoltaic devices.

  18. Coadsorption of toluene and methanol on HZSM-5 zeolites

    SciTech Connect (OSTI)

    Mirth, G.; Lercher, J.A. (Technische Univ. Wien (Austria))

    1991-05-02

    Coadsorption of toluene and methanol on HZSM-5 at 308 and 473 K was studied to investigate adsorption complexes formed in the zeolite pores prior to alkylation reactions. Methanol is adsorbed in the form of methoxonium ions at the Si-O{sup {minus}}-Al groups of the zeolite, and toluene is hydrogen bonded to these methoxonium ions. The thermal stability of the coadsorption complex, however, is low, as concluded from temperature-programmed desorption (TPD) measurements. Toluene desorbs prior to methanol, dimethyl ether in minor amounts is the only reaction product detected in the gas phase during TPD.

  19. Phospholipids of Five Pseudomonad Archetypes for Different Toluene Degradation Pathways 1 1058-8337/00/$.50

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    different (aerobic) toluene catabolic pathways: Pseudomonas putida mt-2, Pseudomonas putida F1, Burkholderia, and B. pickettii PKO1 were clearly separated, while P. putida F1 and P. mendocina KR1 were clustered is expressed by P. putida F1, which uses toluene dioxygenase to convert toluene into cis-toluene dihydrodiol

  20. KINETICS OF TOLUENE DEGRADATION BY DENITRIFYING AQUIFER MICROORGANISMS

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    of toluene in nitrate-enhanced in situ bioremediation schemes and in estimating the duration of such cleanup environment (e.g., waste- water treatment units) to another (e,g., aquifer systems). Biokinetic data

  1. Conversion of methanol to hydrocarbons III. Methylation, ethylation, and propylation of benzene with methanol

    SciTech Connect (OSTI)

    Kaeding, W.W. (Mobil Chemical Company, Princeton, NJ (USA))

    1988-12-01

    Methanol is converted to hydrocarbons (and water) over HZSM-5 zeolite catalyst in the presence of 1-8M excesses of benzene. Methanol products are primarily aliphatic hydrocarbon gases and C{sub 1} to C{sub 4} aliphatic substituents on the aromatic ring. Methylation of benzene to produce toluene increases as the feed ratio of methanol/benzene decreases. Mild conditions minimize aromatic ring production from methanol. Molar distribution of the methylene group (-CH{sub 2}-) in the product, is tabulated according to carbon number. Methane plus methyl substituents on the aromatic ring measure C{sub 1}; ethane, ethylene, and ethyl ring substituents measure C{sub 2}, etc. At temperatures up to 325 C, methylene distribution in the product is methyl = ethyl > propyl {much gt} butyl. Above 350 C, methyl {much gt} ethyl > propyl. This distribution of the methylene group, under mild conditions, may be a measure of the early production of light olefins, from methanol, within the zeolite pores.

  2. Products of the Benzene + O(3P) Reaction

    E-Print Network [OSTI]

    Osborn, David L.

    2010-01-01

    Chemistry Products of the Benzene + O( 3 P) Reaction CraigThe gas-phase reaction of benzene with O( 3 P) is ofthe addition of the O atom to benzene, forming an initial

  3. ON THE PURPORTED FISCHER-TROPSCH ALKYLATION OF BENZENE: THE REACTION OF BENZENE WITH ALUMINUM TRICHLORIDE REVISITED

    E-Print Network [OSTI]

    Benner, Linda S.

    2014-01-01

    of AlC1 3 in boiling benzene. (8) M. Siskin and J. Porcelli,ON THE PURPORTED FISCHER-TROPSCH ALKYLATION OF BENZENE: THEREACTION OF BENZENE WITH ALUMINUM TRICHLORIDE REVISITED

  4. Development of Probabilistic Emission Inventories of Benzene, Formaldehyde

    E-Print Network [OSTI]

    Frey, H. Christopher

    Development of Probabilistic Emission Inventories of Benzene, Formaldehyde And Chromium emission inventories (EI) of benzene, formaldehyde and chromium for the Houston area. This project

  5. Variations in the structure of aromatic solvents under the influence of microadditives of the C{sub 60} fullerene

    SciTech Connect (OSTI)

    Ginzburg, B. M. Tuichiev, Sh.

    2007-02-15

    The structural ordering of aromatic solvents is investigated using wide-angle X-ray diffraction. It is shown that the degree of structural ordering of aromatic solvents at room temperature decreases in the following sequence: benzene, toluene, and n-xylene. The introduction of the C{sub 60} fullerene ({approx}0.001%) into these solvents leads to an increase in the degree of their ordering. Upon introduction of the fullerene, the degree of structural ordering increases significantly in n-xylene and only slightly in toluene and remains virtually unchanged in benzene. An analysis of the small-angle X-ray diffraction patterns of C{sub 60} fullerene solutions in benzene likewise demonstrates that the introduction of the fullerene into benzene leads to an insignificant change in the degree of structural ordering of this solvent. The specific features of the structure and behavior of benzene upon interaction with C{sub 60} fullerene additives are discussed.

  6. Benzene Dimer DOI: 10.1002/anie.201300653

    E-Print Network [OSTI]

    Benzene Dimer DOI: 10.1002/anie.201300653 Structure of the Benzene Dimer--Governed by Dynamics van der Avoird* The benzene dimer is a prototypical system for studying noncovalent interactions in the structure and dynamic behavior of proteins and DNA. The first (1975) experimental study of the benzene dimer

  7. Formation and distribution of benzene on Titan V. Vuitton,1

    E-Print Network [OSTI]

    Yelle, Roger V.

    Formation and distribution of benzene on Titan V. Vuitton,1 R. V. Yelle,1 and J. Cui1 Received 29 a study of the formation and distribution of benzene (C6H6) on Titan. Analysis of the Cassini Mass Spectrometer (INMS) measurements of benzene densities on 12 Titan passes shows that the benzene signal exhibits

  8. Original article 789 Genetic polymorphisms and benzene metabolism in humans

    E-Print Network [OSTI]

    California at Berkeley, University of

    Original article 789 Genetic polymorphisms and benzene metabolism in humans exposed to a wide Range on levels of benzene metabolites in 250 benzene-exposed and 136 control workers in Tianjin, China (for all, catechol, and hydroquinone) and nine polymorphisms in seven genes coding for key enzymes in benzene

  9. Selective zeolite catalyst for preparing ethylbenzene from toluene and methanol

    SciTech Connect (OSTI)

    Vasil`ev, A.N.; Galinskii, A.A.

    1995-10-10

    A selective catalyst for methylation of toluene in the side chain has been prepared by modification of Cs{sub 0.85}NaX zeolite. Highly active catalysts for alkylation of toluene with methanol in the side chain are prepared by hydrothermal modification of zeolites. Previously it was found that with a high cesium content in catalysts, which was reached by ion exchange, their selectivity with respect to styrene considerably increases. In this paper the authors proposed a procedure for preparing a highly selective catalyst for synthesis of ethylbenzene.

  10. Protein Adducts of 1,4-Benzoquinone and Benzene Oxide among Smokers and Nonsmokers Exposed to Benzene in China1

    E-Print Network [OSTI]

    California at Berkeley, University of

    Protein Adducts of 1,4-Benzoquinone and Benzene Oxide among Smokers and Nonsmokers Exposed to Benzene in China1 Karen Yeowell-O'Connell, Nathaniel Rothman, Suramya Waidyanatha, Martyn T. Smith [W. E. B.] Abstract Hemoglobin (Hb) and albumin (Alb) adducts of the benzene metabolites benzene

  11. PROOF COPY [023113] 008209QEE [023113]008209QEE

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    facilitate the migration of pre-existing contamination. MTBE 25 mg/L influent was not degraded keywords: Anaerobic processes; Ground water; Oxygenation; Biodegradation. Introduction Monoaromatic hydrocarbons such as benzene, toluene, ethylben- zene, and the three isomers of xylene BTEX are ubiquitous

  12. Supporting Information Direct measurements of electric fields in weak OH hydrogen bonds

    E-Print Network [OSTI]

    Boxer, Steven G.

    ). Methanol-d4 (99.6%) was ordered from Acros Organics (Geel, Belgium). Dry phenol was dissolved under nitrogen atmosphere in different substituted anhydrous liquid benzene derivatives to form phenol/aromatic as electron-donating groups were toluene, para- xylene and mesitylene. To form weaker phenol/aromatic

  13. Pilot-Scale Benzene Retention and Release Demonstration

    SciTech Connect (OSTI)

    Marek, J.C.

    2003-11-10

    During the initial months of In-Tank Precipitation radioactive operation in 1995 the process experienced high rates of tetraphenylborate decomposition with assumed corresponding high rates of benzene generation. In March 1996 after a two month quiescent period, a water addition to Tank 48H resulted in an unexpected benzene release to the tank vapor phase. This was the first time a low energy input resulted in a significant release rate. This led to questions about how benzene, generated in-situ by TPB decomposition, was retained in the surrounding potassium tetraphenylborate slurry. It was postulated the retention mechanism may have changed during the quiescent period prior to March so the benzene present became readily releasable to the vapor phase with low energy input to the slurry or that enough benzene accumulated that some of it was in a different, more releasable form. Readily releasable is a qualitative term defined as a rapid release of benzene at a rate approaching evaporation of a free benzene layer. It is intended to distinguish between benzene in a form with high liquid phase resistance to mass transfer diffusion controlled from benzene in a form with minimal liquid phase resistance to mass transfer free benzene layer evaporation. If a readily releasable form of benzene was present, the vapor space profile during release tests was anticipated to have an initial benzene vapor space concentration peak followed by a lower vapor concentration, longer duration release.

  14. Modeling and Optimal Regulation of Erythropoiesis Subject to Benzene Intoxication

    E-Print Network [OSTI]

    Modeling and Optimal Regulation of Erythropoiesis Subject to Benzene Intoxication H.T. Banks1.C. 27607-5298, email: ColeC@meredith.edu December 20, 2003 Abstract Benzene (C6H6) is a highly flammable, and industrial processes. Benzene increases the incidence of leukemia in humans when they are exposed to high

  15. Modeling Human Metabolism of Benzene Following Occupational and Environmental Exposures

    E-Print Network [OSTI]

    California at Berkeley, University of

    Modeling Human Metabolism of Benzene Following Occupational and Environmental Exposures Sungkyoon) models to investigate nonlinear relationships between levels of benzene metabolites (E,E- muconic acid, S-phenylmercapturic acid, phenol, hydroqui- none, and catechol) and benzene exposure among 386 exposed and control workers

  16. BIOMARKERS IN THE MOLECULAR EPIDEMIOLOGY OF BENZENE-EXPOSED WORKERS

    E-Print Network [OSTI]

    California at Berkeley, University of

    BIOMARKERS IN THE MOLECULAR EPIDEMIOLOGY OF BENZENE-EXPOSED WORKERS Martyn T. Smith Division from workers exposed to high levels of benzene. The goal of these studies is to develop and validate (1) biomarkers of exposure to benzene, such as albumin or hemoglobin adducts; (2) molecular markers

  17. Products of the Benzene + O(3 P) Reaction

    E-Print Network [OSTI]

    Krylov, Anna I.

    Products of the Benzene + O(3 P) Reaction Craig A. Taatjes,*, David L. Osborn, Talitha M. Selby ReceiVed: January 7, 2010 The gas-phase reaction of benzene with O(3 P) is of considerable interest mainly through the addition of the O atom to benzene, forming an initial triplet diradical adduct, which

  18. Lithium-Mediated Benzene Adsorption on Graphene and Graphene Nanoribbons

    E-Print Network [OSTI]

    Hod, Oded

    Lithium-Mediated Benzene Adsorption on Graphene and Graphene Nanoribbons Dana Krepel and Oded Hod Sciences, Tel Aviv University, Tel Aviv 69978, Israel ABSTRACT: The anchoring of benzene molecules-metallic due to charge transfer from the adatom to the electronic system. Upon benzene adsorption, the lithium

  19. Molecular dynamics of liquid benzene via femtosecond pulses laser excitation

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    1749 Molecular dynamics of liquid benzene via femtosecond pulses laser excitation J. Etchepare, G moléculaires. Abstract. 2014 We analyse the complex response of liquid benzene to the applied 45 fs FHWM new results obtained by the transient grating temporal behaviour analysis of benzene, a molecule

  20. UNCORRECTEDPROOF Assessment of anaerobic benzene degradation

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    the feasibility of intrin- sic bioremediation. In this work we developed a 16S rRNA biomarker to estimate). Such widespread contamination of potential drinking water sources is a major concern because benzene is a known on intrinsic anaerobic bioremediation processes that proceed without human intervention, and has been selected

  1. Nonlinear diffusion in Acetone-Benzene Solution

    E-Print Network [OSTI]

    Obukhovsky, Vjacheslav V

    2010-01-01

    The nonlinear diffusion in multicomponent liquids under chemical reactions influence has been studied. The theory is applied to the analysis of mass transfer in a solution of acetone-benzene. It has been shown, that the creation of molecular complexes should be taken into account for the explanation of the experimental data on concentration dependence of diffusion coefficients. The matrix of mutual diffusivities has been found and effective parameters of the system have been computed.

  2. Quantification of black carbon in marine systems using the benzene polycarboxylic acid method: a mechanistic and yield study

    E-Print Network [OSTI]

    Ziolkowski, Lori A; Chamberlin, A.R.; Greaves, John; Druffel, Ellen R.M.

    2011-01-01

    and carbon nanotubes using the benzene polycarboxylic acidmarine systems using the benzene polycarboxylic acid method:as sediment or soil. The benzene polycarboxylic acid (BPCA)

  3. Benzene-derived N2-(4-hydroxyphenyl)-deoxyguanosine adduct: UvrABC incision and its conformation in DNA

    E-Print Network [OSTI]

    Hang, Bo

    2010-01-01

    in a historical UK cohort of benzene exposed workers. OccupEnvironmental exposure to benzene: an update. Environ Health2004. Genotoxicity of benzene and its metabolites. Mutat Res

  4. Changes in the peripheral blood transcriptome associated with occupational benzene exposure identified by cross-comparison on two microarray platforms

    E-Print Network [OSTI]

    McHale, Cliona M.

    2009-01-01

    Associated with Occupational Benzene Exposure Identified byY, Dosemeci M, and Linet M. Benzene and lymphohematopoieticamong workers exposed to benzene. Cancer Res 58: 2176-2181,

  5. Biofiltration control of VOC emissions: Butane and benzene

    SciTech Connect (OSTI)

    Allen, E.R.

    1995-12-31

    Laboratory studies were conducted on the biological elimination of n-butane and benzene from air streams using activated sludge-treated compost biofilters. Four types of experimental biofilter systems were developed: a bench scale packed tower system used primarily for kinetic studies; a small scale column system used to study the effects of different filter media on n-butane removal; a three stage system used to study benzene elimination; and a static batch biofilter system used to study the effects of temperature, compost water content, compost pH, and initial benzene concentrations on benzene elimination. Removal efficiencies greater than 90% were obtained for n-butane. Removal followed first order kinetics at inlet concentrations less than 25 ppM n-butane and zero order kinetics above 100 ppM n-butane. Removal of benzene followed fractional order kinetics for inlet concentrations from 15 to 200 ppM benzene. Thus, the removal of benzene is both mass transfer and bioreaction limited for the concentration range studied. The removal efficiency of benzene was found to be highly dependent on compost water content, compost pH, and temperature. Compost showed a low capacity for benzene removal, which suggested that degradation of these hydrocarbons required different species of microorganisms.

  6. Resonant ion-dip infrared spectroscopy of the S4 and D2d water octamers in benzene-,,water...8 and benzene2-,,water...8

    E-Print Network [OSTI]

    Zwier, Timothy S.

    Resonant ion-dip infrared spectroscopy of the S4 and D2d water octamers in benzene-,,water...8 and benzene2-,,water...8 Christopher J. Gruenloh, Joel R. Carney, Fredrick C. Hagemeister, Caleb A. Arrington the hydrogen-bonding topologies of two isomers each of the benzene- water)8 and (benzene 2 water)8 gas

  7. COMMENTS ON McBRIDE'S COMPLETION OF KRONER'S PROOF THAT HYDROGENS OF BENZENE ARE HOMOTOPIC

    E-Print Network [OSTI]

    Balasubramanian, K.

    2014-01-01

    in the set D. G. F. For the benzene problem PG and G.F. areTHAT HYDROGENS OF BENZENE ARE HOMOTOPIC K. BalasubramanianThat Hydrogens of Benzene are Homotopic K. Balasubramanian

  8. Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems

    E-Print Network [OSTI]

    Zheng, L.

    2011-01-01

    Studies on the Transport of Benzene and H 2 S in CO 2 -WaterSolubility measurements of benzene and the alkylbenzenes inDeguchi, 1987. Solubility benzene-hydrocarbon binary mixture

  9. 28 VOLUME 115 | NUMBER 1 | January 2007 Environmental Health Perspectives Benzene is a ubiquitous environmental conta-

    E-Print Network [OSTI]

    California at Berkeley, University of

    28 VOLUME 115 | NUMBER 1 | January 2007 · Environmental Health Perspectives Research Benzene matter, including cigarette smoking. Air concentra- tions of benzene are typically environments but can exceed 10 ppm in industrial settings where benzene- containing products are used

  10. Site-specific variability in BTEX biodegradation under denitrifying conditions

    SciTech Connect (OSTI)

    Kao, C.M. [Geophex, Ltd., Raleigh, NC (United States); Borden, R.C. [North Carolina State Univ., Raleigh, NC (United States). Dept. of Civil Engineering

    1997-03-01

    Laboratory microcosm experiments were conducted to evaluate the feasibility of benzene, toluene, ethylbenzene, m-xylene, and o-xylene (BTEX) biodegradation under denitrifying conditions. Nine different sources of inocula, including contaminated and uncontaminated soil cores from four different sites and activated sludge, were used to establish microcosms. BTEX was not degraded under denitrifying conditions in microcosms inoculated with aquifer material from Rocky Point and Traverse City. However, rapid depletion of glucose under denitrifying conditions was observed in microcosms containing Rocky Point aquifer material. TEX degradation was observed in microcosms containing Rocky Point aquifer material. TEX degradation was observed in microcosms containing aquifer material from Fort Bragg and Sleeping Bear Dunes and sewage sludge. Benzene was recalcitrant in all microcosms tested. The degradation of o-xylene ceased after toluene, ethylbenzene, and m-xylene were depleted in the Fort Bragg and sludge microcosms, but o-xylene continued to degrade in microcosms with contaminated Sleeping Bear Dunes soil. The most probable number (MPN) of denitrifiers in these nine different inocula were measured using a microtiter technique. There was no correlation between the MPN of denitrifiers and the TEX degradation rate under denitrifying conditions. Experimental results indicate that the degradation sequence and TEX degradation rate under denitrifying conditions may differ among sites. Results also indicate that denitrification alone may not be a suitable bioremediation technology for gasoline-contaminated aquifers because of the inability of denitrifiers to degrade benzene.

  11. Experiment on TiO2/AC Photocatalysis Technique to Eliminate Toluene in Air Conditioning Systems 

    E-Print Network [OSTI]

    Hu, Y.; Feng, G.; Yuan, Q.

    2006-01-01

    system to control indoor environmental conditions. The influences of the absorption characteristics of active carbon and TIO2 photocatalytic oxidation on decomposing toluene are tested. The efficiencies of three kinds of purification webs to purify high...

  12. Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy

    E-Print Network [OSTI]

    Fayer, Michael D.

    Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations the nature and dynamics of the phenol-benzene complex in the mixed solvent, benzene/CCl4. Under thermal used for the phenol-benzene interaction in the MD simulations is in good accord with the highest level

  13. Benzene quadrupolarity and arene-arene interactions Zhengyu Wu and Rainer Glaser*

    E-Print Network [OSTI]

    Glaser, Rainer

    1 Benzene quadrupolarity and arene-arene interactions Zhengyu Wu and Rainer Glaser* Department in employing benzenes as lateral synthons in crystal engineering. We recently synthesized a series of perfectly organic NLO crystals. The benzene-benzene T-contact plays a critical role in stabilizing the crystal

  14. The water-benzene interaction: Insight from electronic structure theories Jie Ma,1,2,3

    E-Print Network [OSTI]

    Alfè, Dario

    The water-benzene interaction: Insight from electronic structure theories Jie Ma,1,2,3 Dario Alfè,2 theories is challenging. Here we assess the ability of a variety of theories to describe a water-benzene- tween water and benzene. Water benzene is an interesting model system because it is a reasonably small

  15. Modeling the Pi-electrons of Benzene as Particles in a Ring Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

    Modeling the Pi-electrons of Benzene as Particles in a Ring Frank Rioux In this exercise benzene the electrons is now calculated. The ring circumference is approximated as six benzene carbon-carbon bond 42.8 nm Benzene has a strong electronic transition at about 200 nm. #12;

  16. The synthesis of benzene in the protoplanetary nebula CRL618 Paul M. Woods

    E-Print Network [OSTI]

    Millar, Tom

    The synthesis of benzene in the protoplanetary nebula CRL618 Paul M. Woods Department of PhysicsÆcient for- mation of benzene, C 6 H 6 , occurs. A combination of high temperatures, high densities and high for the interstellar synthesis of benzene. We #12;nd a column density of benzene within a factor of two

  17. ENVIRONMENTAL BENZENE EXPOSURE ASSESSMENT FOR PARENT-CHILD PAIRS IN ROUEN, FRANCE

    E-Print Network [OSTI]

    Boyer, Edmond

    1 ENVIRONMENTAL BENZENE EXPOSURE ASSESSMENT FOR PARENT-CHILD PAIRS IN ROUEN, FRANCE Amin KOUNIALIa environmental benzene exposure. In this study we compared personal benzene exposure and inhalation uptake in a group of children to those of their parents. We also compared levels of urinary benzene metabolites

  18. Solubilities of butane, vapor pressures, and densities for benzene + cyclohexane, benzene + methanol, and methanol + cyclohexane solutions at 298 K

    SciTech Connect (OSTI)

    Miyano, Yoshimori (Okayama Univ. of Science (Japan)); Hayduk, W. (Univ. of Ottawa, Ontario (Canada))

    1993-04-01

    In this paper the solubilities of butane at a pressure of 101.3 kPa and a temperature of 298.15 K are presented for three mixed solvent solutions: benzene + methanol, cyclohexane + methanol, and benzene + cyclohexane. The densities and vapor pressures are also reported for these solutions at the same conditions. Whereas the benzene + methanol and cyclohexane + methanol mixtures form azeotropic solutions, they are mutually soluble for all compositions of the two solvents. On the other hand, mixtures of cyclohexane and methanol are not mutually soluble but form two immiscible liquid phases for a significant portion of the composition range, but at a higher temperature also form an azeotropic solution.

  19. Hydrology Days 2014 Thermally Enhanced Attenuation of Substituted Benzenes

    E-Print Network [OSTI]

    Collett Jr., Jeffrey L.

    at temperatures ranging from 10°C to 30°C, and biogas production has been monitored. Thus far, substituted benzene microcosms have produced less biogas than previous petroleum microcosm studies. This suggests

  20. Intermolecular CH bond activation of benzene and pyridines by a vanadium(III) alkylidene including a stepwise conversion of benzene to

    E-Print Network [OSTI]

    Baik, Mu-Hyun

    Intermolecular C­H bond activation of benzene and pyridines by a vanadium(III) alkylidene including a stepwise conversion of benzene to a vanadium-benzyne complex Jose G. Andino,a Uriah J. Kilgore,a Maren Pink of benzene and pyridine is observed with (PNP)V(CH2tBu)2 (1), and in the case of benzene, the formation

  1. One-Photon Mass-Analyzed Threshold Ionization Spectroscopy of Bis(6-benzene)chromium and Its Benzene and Ar Clusters

    E-Print Network [OSTI]

    Kim, Sang Kyu

    One-Photon Mass-Analyzed Threshold Ionization Spectroscopy of Bis(6-benzene)chromium and Its Benzene and Ar Clusters Kyo-Won Choi and Sang Kyu Kim* Department of Chemistry and School of Molecular-analyzed threshold ionization (MATI) spectroscopy of bis(6-benzene)chromium is reported. The adiabatic ionization

  2. SYNTHESIS OF THE FULLY PROTECTED PHOSPHORAMIDITE OF THE BENZENE-DNA ADDUCT, N2- (4-HYDROXYPHENYL)-2'-DEOXYGUANOSINE AND INCORPORATION OF THE LATER INTO DNA OLIGOMERS

    E-Print Network [OSTI]

    Huang, Bo

    2008-01-01

    associated with low-level benzene exposure. EpidemiologyC. C. An overview of benzene metabolism. Environ. Healthstudies of human exposure to benzene in China and Europe An

  3. Infrared investigations of the alkylation of toluene with methanol by alkali-modified zeolites

    SciTech Connect (OSTI)

    Mielczarski, E.; Davis, M.E. (Dept. of Chemical Engineering, Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (US))

    1991-08-01

    This paper reports on the infrared spectra of zeolite NaX, ion-exchanged CsNaX, and cesium acetate impregnated CsNaY (CsAce/CsNaY) exposed to methanol and toluene at batch and continuous flow conditions over the temperature range 200-420{degrees} C that have been recorded in situ in order to investigate the types of adsorbed species that may exist on these catalysts during side-chain alkylation of toluene with methanol to form styrene. The results from all three materials indicate that methanol and toluene adsorb at different sites within the zeolite. Zeolites with no acidity (CsAce/CsNaY) do not show the presence of formaldehyde. These data and those from the authors' previous catalytic experiments on side-chain alkylation are used to speculate on new catalyst designs necessary for further rate/selectivity enhancements over existing technology.

  4. Liquid phase oxidation of p-xylene to terephthalic acid at medium-high temperatures: multiple benefits of CO2-expanded liquids

    E-Print Network [OSTI]

    Zuo, Xiaobin; Niu, Fenghui; Snavely, Kirk William; Subramaniam, Bala; Busch, Daryle H.

    2010-02-01

    The Co/Mn/Br catalyzed oxidation of p-xylene to terephthalic acid (TPA) is demonstrated in CO2-expanded solvents at temperatures lower than those of the traditional Mid-Century (MC) process. As compared with the traditional air (N2/O2) oxidation...

  5. Products of the Benzene + O(3P) Reaction

    SciTech Connect (OSTI)

    Taatjes, Craig A.; Osborn, David L.; Selby, Talitha M.; Meloni, Giovanni; Trevitt, Adam J.; Epifanovsky, Evgeny; Krylov, Anna I.; Sirjean, Baptiste; Dames, Enoch; Wang, Hai

    2009-12-21

    The gas-phase reaction of benzene with O(3P) is of considerable interest for modeling of aromatic oxidation, and also because there exist fundamental questions concerning the prominence of intersystem crossing in the reaction. While its overall rate constant has been studied extensively, there are still significant uncertainties in the product distribution. The reaction proceeds mainly through the addition of the O atom to benzene, forming an initial triplet diradical adduct, which can either dissociate to form the phenoxy radical and H atom, or undergo intersystem crossing onto a singlet surface, followed by a multiplicity of internal isomerizations, leading to several possible reaction products. In this work, we examined the product branching ratios of the reaction between benzene and O(3P) over the temperature range of 300 to 1000 K and pressure range of 1 to 10 Torr. The reactions were initiated by pulsed-laser photolysis of NO2 in the presence of benzene and helium buffer in a slow-flow reactor, and reaction products were identified by using the multiplexed chemical kinetics photoionization mass spectrometer operating at the Advanced Light Source (ALS) of Lawrence Berkeley National Laboratory. Phenol and phenoxy radical were detected and quantified. Cyclopentadiene and cyclopentadienyl radical were directly identified for the first time. Finally, ab initio calculations and master equation/RRKM modeling were used to reproduce the experimental branching ratios, yielding pressure-dependent rate expressions for the reaction channels, including phenoxy + H, phenol, cyclopentadiene + CO, which are proposed for kinetic modeling of benzene oxidation.

  6. A RADIOTRACER TECHNIQUE FOR ADSORPTION AND CATALYSIS STUDIES: APPLICATION TO 14C-BENZENE CHEMISORPTION AND REHYDROGENATION ON Pt(111)

    E-Print Network [OSTI]

    Davis, S.M.

    2014-01-01

    STUDIES: APPLICATION TO 14 C-BENZENE CHEMISORPTION ANDtemperatures for 14 c-benzene chemisorbed on a (111)5689 Fig. 7 1 otm H 2 c- Benzene Rehydrogenotion PH ltD 240°

  7. Changes in the peripheral blood transcriptome associated with occupational benzene exposure identified by cross-comparison on two microarray platforms

    E-Print Network [OSTI]

    Chen, Jinsong

    Changes in the peripheral blood transcriptome associated with occupational benzene exposure Available online 20 January 2009 Keywords: Benzene exposure Gene expression Human blood Toxicogenomics Benzene is an established cause of leukemia, and possibly lymphoma, in humans, but the underlying

  8. Process for hydrocracking carbonaceous material to provide fuels or chemical feed stock

    DOE Patents [OSTI]

    Duncan, Dennis A. (Downers Grove, IL)

    1980-01-01

    A process is disclosed for hydrocracking coal or other carbonaceous material to produce various aromatic hydrocarbons including benzene, toluene, xylene, ethylbenzene, phenol and cresols in variable relative concentrations while maintaining a near constant maximum temperature. Variations in relative aromatic concentrations are achieved by changing the kinetic severity of the hydrocracking reaction by altering the temperature profile up to and quenching from the final hydrocracking temperature. The relative concentration of benzene to the alkyl and hydroxyl aromatics is increased by imposing increased kinetic severity above that corresponding to constant heating rate followed by immediate quenching at about the same rate to below the temperature at which dehydroxylation and dealkylation reactions appreciably occur. Similarly phenols, cresols and xylenes are produced in enhanced concentrations by adjusting the temperature profile to provide a reduced kinetic severity relative to that employed when high benzene concentrations are desired. These variations in concentrations can be used to produce desired materials for chemical feed stocks or for fuels.

  9. An investigation of the thermal degradation mechanisms of a waste tire through chemical analysis including hydrocarbons, benzene derivatives, and Polycyclic

    E-Print Network [OSTI]

    Columbia University

    including hydrocarbons, benzene derivatives, and Polycyclic Aromatic Hydrocarbons (PAHs) at high temperature a GC/MS. Significant Volatile Organic Carbons (VOCs) including benzene derivatives, PAHs, and Hetero

  10. Benzene-derived N2-(4-hydroxyphenyl)-deoxyguanosine adduct: UvrABC incision and its conformation in DNA

    E-Print Network [OSTI]

    Hang, Bo

    2010-01-01

    p- benzoquinone DNA adducts derived from benzene are highlyphenol and hydroquinone derived mainly from diet andendonuclease toward the benzene-derived DNA adduct, pBQ-C.

  11. Synthesis of macroporous poly(styrene-divinyl benzene) microspheres by surfactant reverse micelles swelling method

    E-Print Network [OSTI]

    Gu, Tingyue

    Synthesis of macroporous poly(styrene-divinyl benzene) microspheres by surfactant reverse micelles poly(styrene-divinyl benzene) microspheres with pore size of about 500 nm were prepared by a new method

  12. Supramolecular assemblies of 1,4-benzene diboronic acid on KCl(001)

    E-Print Network [OSTI]

    Boyer, Edmond

    Supramolecular assemblies of 1,4-benzene diboronic acid on KCl(001) Rémy Pawlak, Laurent Nony The self-assembly of benzene diboronic acid molecules on KCl(001) is investigated at room temperature

  13. Sources and distribution of CuO-derived benzene carboxylic acids in soils and sediments

    E-Print Network [OSTI]

    Long, Bernard

    Sources and distribution of CuO-derived benzene carboxylic acids in soils and sediments Angela F vas- cular plant-derived OC, through the environment. The method produces a suite of benzene

  14. Benzene formation in the inner regions of protostellar disks

    E-Print Network [OSTI]

    Paul M. Woods; Karen Willacy

    2006-12-08

    Benzene (c-C6H6) formation in the inner 3 AU of a protostellar disk can be efficient, resulting in high abundances of benzene in the midplane region. The formation mechanism is different to that found in interstellar clouds and in protoplanetary nebulae, and proceeds mainly through the reaction between allene (C3H4) and its ion. This has implications for PAH formation, in that some fraction of PAHs seen in the solar system could be native rather than inherited from the interstellar medium.

  15. EXPRESSION AND LONGEVITY OF TOLUENE DIOXYGENASE IN PSEUDOMONAS PUTIDA F1 INDUCED

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    EXPRESSION AND LONGEVITY OF TOLUENE DIOXYGENASE IN PSEUDOMONAS PUTIDA F1 INDUCED AT DIFFERENT; accepted in revised form 1 August 1999) AbstractÐToluene dioxygenase (TDO) in Pseudomonas putida F1 (PpF1 concentration during induction aects the level of enzyme expression. TDO was expressed at similar levels in PpF1

  16. A study of thermal diffusion in dilute solutions of polystyrene in toluene 

    E-Print Network [OSTI]

    Herren, Cecil LeRoy

    1961-01-01

    = 1. 7 x 10 &ol wt ', assuming Ps equal to the self d1ffusion coeff1cient for toluene, 1. 73 x 10 cm /sec'. ', and usinp 2, 000 cal/mole and 13, 000 cal/mole for the acti- (n) vation ener?i. es E and D respect1?ely. s p On c~muarison, the u...

  17. Effect of Ethanol, Acetate, and Phenol on Toluene Degradation Activity and todlux

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    Effect of Ethanol, Acetate, and Phenol on Toluene Degradation Activity and tod­lux Expression with increasing influent concentrations of ethanol, acetate, or phenol. Three inhibitory mechanisms were) by acetate and ethanol, which was quantified by a decrease in specific bioluminescence; (2) competitive

  18. Effect of ozonation on the composition of crude coal-tar benzene

    SciTech Connect (OSTI)

    Semenova, S.A.; Patrakov, Y.F.

    2007-05-15

    The effect of ozonation on the composition of crude benzene produced by the coal-tar chemical industry was studied.

  19. New packing in absorption systems for trapping benzene from coke-oven gas

    SciTech Connect (OSTI)

    V.V. Grabko; V.M. Li; T.A. Shevchenko; M.A. Solov'ev

    2009-07-15

    The efficiency of benzene removal from coke-oven gas in absorption units OAO Alchevskkoks with new packing is assessed.

  20. The benzene molecule as a molecular resonant-tunneling transistor M. Di Ventraa)

    E-Print Network [OSTI]

    Pantelides, Sokrates T.

    The benzene molecule as a molecular resonant-tunneling transistor M. Di Ventraa) and S. T of transport through a benzene-1, 4-dithiolate molecule with a third capacitive terminal gate . We find rectification was demonstrated in 1993.2 More recently, Reed et al. investigated the benzene-1, 4-dithiol rings

  1. LETTER TO THE EDITOR Regarding ``Meta-analysis and Causal Inference: A Case Study of Benzene

    E-Print Network [OSTI]

    California at Berkeley, University of

    LETTER TO THE EDITOR Regarding ``Meta-analysis and Causal Inference: A Case Study of Benzene of a causal association between non-Hodgkin lymphoma (NHL) and benzene and between NHL and petroleum refinery identified provide ``further evidence that benzene exposure causes NHL.'' However, his review of each

  2. Chemisorption of benzene and STM dehydrogenation products on Cu,,100... N. Lorente*

    E-Print Network [OSTI]

    Persson, Mats

    Chemisorption of benzene and STM dehydrogenation products on Cu,,100... N. Lorente* Laboratoire of individual chemisorbed benzene molecules on Cu 100 has recently been performed in atomic manipulation experiments J. Phys. Chem. A. 104, 2463 2000 ; Surf. Sci 451, 219 2000 . Benzene dissociates under controlled

  3. Molecular dynamics simulations of the effects of salts on the aggregation properties of benzene in water.

    SciTech Connect (OSTI)

    Smith, P. E.

    2003-07-16

    The specific aims of the project were: to provide an atomic level description of the interactions between benzene, water and ions in solutions. To determine the degree of association between two benzene molecules in aqueous and salt solutions. To investigate the structure and dynamics of the interface between benzene and water or salt solution.

  4. Pulsed-field ionization spectroscopy of high Rydberg states ,,n=50200... -benzene...chromium

    E-Print Network [OSTI]

    Kim, Sang Kyu

    Pulsed-field ionization spectroscopy of high Rydberg states ,,n=50­200... of bis,, 6 -benzene The ionization behavior of the high Rydberg states of bis 6 -benzene chromium in the presence of ac and/or dc are due to np Rydberg series. Based on the understanding of the ionization behavior of bis 6 -benzene

  5. Resonant ion-dip infrared spectroscopy of benzene,,water...9: Expanding the cube

    E-Print Network [OSTI]

    Zwier, Timothy S.

    Resonant ion-dip infrared spectroscopy of benzene­,,water...9: Expanding the cube Christopher J the hydrogen-bonding topologies of three isomers of benzene­ water 9. Isomers I and II, with R2PI transitions shifted, respectively, by 77 and 63 cm 1 from the benzene monomer, have similar intensities in the R2PI

  6. Group Theoretical Analysis of the Vibrational and Electronic Spectrum of Benzene Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

    Group Theoretical Analysis of the Vibrational and Electronic Spectrum of Benzene Frank Rioux CSB|SJU This tutorial deals with the interpretation of the vibrational and electronic spectra of benzene using group benzene's electrons. The symmetry of the relevant -electron molecular orbitals is determined by examining

  7. Biochemical Engineering Journal 36 (2007) 239249 Dynamic simulation of benzene vapor treatment by

    E-Print Network [OSTI]

    Daugulis, Andrew J.

    2007-01-01

    Biochemical Engineering Journal 36 (2007) 239­249 Dynamic simulation of benzene vapor treatment microorganisms. The system being considered involves the treatment of benzene vapors by Achro- mobacter biotechnology developed to treat waste gases that has shown promise for removing toxic VOCs, such as benzene

  8. Adsorption of Benzene, Fluorobenzene and Meta-di-Fluorobenzene on Cu(110): A Computational Study

    E-Print Network [OSTI]

    Gao, Hongjun

    Adsorption of Benzene, Fluorobenzene and Meta-di-Fluorobenzene on Cu(110): A Computational Study L.interscience.wiley.com). Abstract: We modelled the adsorption of benzene, fluorobenzene and meta-di-fluorobenzene on Cu(110) by Den geometry is favoured. Function- alizing the benzene ring with one or two fluorine atoms weakens the bonding

  9. Mechanisms for the formation of benzene in the atmosphere of Titan E. H. Wilson1

    E-Print Network [OSTI]

    Atreya, Sushil

    Mechanisms for the formation of benzene in the atmosphere of Titan E. H. Wilson1 and S. K. Atreya (PAHs) are important interstellar species, and their precursor benzene (C6H6) has been detected in our solar system. In this study the possibility of benzene formation in the atmosphere of Titan

  10. UPTAKE, DISTRIBUTION, AND DEPURATION OF 14C-BENZENE IN NORTHERN ANCHOVY, ENGRAULIS MORDAX, AND

    E-Print Network [OSTI]

    UPTAKE, DISTRIBUTION, AND DEPURATION OF 14C-BENZENE IN NORTHERN ANCHOVY, ENGRAULIS MORDAX striped bass, Morone saxatilis, were exposed to sublethal concentra- tions of HC-benzene for 48 h exhibited a rapid uptake over a wide range of benzene concentrations in the water column. Accumulation

  11. EFFECTS OF BENZENE (A TOXIC COMPONENT OF PETROLEUM) ON SPAWNING PACIFIC HERRING, CLUPEA HARENGUS PALLASI

    E-Print Network [OSTI]

    EFFECTS OF BENZENE (A TOXIC COMPONENT OF PETROLEUM) ON SPAWNING PACIFIC HERRING, CLUPEA HARENGUS and larvae through yolk absorption, 43%. Exposure to benzene also induced premature spawning and resulted-labeled benzene and/or metabolites in ovarian eggs (14 times initial concentration in water in 24-48 h; 1.4 ILlig

  12. Physiologically Based Pharmacokinetic Modeling of Benzene Metabolism in Mice through Extrapolation

    E-Print Network [OSTI]

    Physiologically Based Pharmacokinetic Modeling of Benzene Metabolism in Mice through Extrapolation of Toxicology, Research Triangle Park, North Carolina Abstract Benzene (C 6 H 6 ) is a highly flammable, and industrial processes. Benzene causes leukemia in humans when they are exposed to high doses for extended

  13. A Multicompartment LiverBased Pharmacokinetic Model for Benzene and Its Metabolites in Mice

    E-Print Network [OSTI]

    A Multicompartment Liver­Based Pharmacokinetic Model for Benzene and Its Metabolites in Mice Cammey Department of Mathematics, North Carolina State University, Raleigh, N.C. May 23, 2002 Abstract Benzene, cigarette smoke, and industrial processes. After uptake into the body, benzene undergoes a series

  14. Electronvibration coupling in time-dependent density-functional theory: Application to benzene

    E-Print Network [OSTI]

    Bertsch George F.

    Electron­vibration coupling in time-dependent density-functional theory: Application to benzene G://jcp.aip.org/about/rights_and_permissions #12;Electron­vibration coupling in time-dependent density-functional theory: Application to benzene G for electron­vibration coupling, we apply it to the optical properties of the ­ * transitions in benzene

  15. Modeling benzene plume elongation mechanisms exerted by ethanol using RT3D with a general

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    Modeling benzene plume elongation mechanisms exerted by ethanol using RT3D with a general substrate ethanol on benzene fate and transport in fuel-contaminated groundwater and to discern the most influential benzene plume elongation mechanisms. The model, developed as a module for the Reactive Transport in 3

  16. Biochemical Engineering Journal 36 (2007) 250261 Dynamic simulation of benzene vapor treatment by a

    E-Print Network [OSTI]

    Daugulis, Andrew J.

    2007-01-01

    Biochemical Engineering Journal 36 (2007) 250­261 Dynamic simulation of benzene vapor treatment for the treatment of benzene waste gases by Achromobacter xylosoxidans Y234 with n-hexadecane as an immiscible, organic phase. Model calibration was performed to account for observed enhancements of benzene

  17. Noncovalent interaction or chemical bonding between alkaline earth cations and benzene? A quantum chemistry study using

    E-Print Network [OSTI]

    Sussman, Joel L.

    Noncovalent interaction or chemical bonding between alkaline earth cations and benzene? A quantum earth metal ion±benzene complexes were performed using the density-functional theory (DFT) B3LYP and ab of the al- kaline earth metal ions to benzene may be attributed to s±p and p±p interactions, which are signi

  18. Measurements of benzene concentration by difference-frequency laser absorption spectroscopy

    E-Print Network [OSTI]

    Measurements of benzene concentration by difference-frequency laser absorption spectroscopy Weidong Chen, Fabrice Cazier, Frank Tittel, and Daniel Boucher Measurements of benzene concentration based:sapphire lasers in a GaSe nonlinear optical crystal. A minimum benzene concentration detection of 11.5 parts

  19. A Multicompartment Liver-Based Pharmacokinetic Model for Benzene and Its Metabolites in Mice

    E-Print Network [OSTI]

    A Multicompartment Liver-Based Pharmacokinetic Model for Benzene and Its Metabolites in Mice Cammey Department of Mathematics, North Carolina State University, Raleigh, N.C. May 23, 2002 Abstract Benzene, cigarette smoke, and industrial processes. After uptake into the body, benzene undergoes a series

  20. Kekule's Benzene Structure: A Case Study of Teaching Usefulness of Symmetry

    E-Print Network [OSTI]

    Kreinovich, Vladik

    Kekul´e's Benzene Structure: A Case Study of Teaching Usefulness of Symmetry Olga Kosheleva1 at El Paso 500 W. University El Paso, TX 79968, USA olgak@utep.edu, vladik@utep.edu Abstract Benzene is one of the basic building blocks of organic molecules. One of the reasons for benzene's ubiquity

  1. Protonated Water Dimer on Benzene: Standing Eigen or Crouching Huan Wang and Noam Agmon*

    E-Print Network [OSTI]

    Agmon, Noam

    Protonated Water Dimer on Benzene: Standing Eigen or Crouching Zundel? Huan Wang and Noam Agmon to a neutral benzene molecule are a reductionist model for protons at hydrophobic surfaces, which water dimer ("Zundel ion") on benzene, whose gas-phase messenger IR spectrum has been previously

  2. Femtosecond Near-Infrared Laser Desorption of Multilayer Benzene on Pt{111}: A Molecular Newton's Cradle?

    E-Print Network [OSTI]

    Levis, Robert J.

    Femtosecond Near-Infrared Laser Desorption of Multilayer Benzene on Pt{111}: A Molecular Newton desorption of multilayers of benzene adsorbed on Pt{111} are reported as a function of laser intensity, which by a thermally assisted DIET excitation in the chemisorbed layer, and followed by energy transfer from the Pt-benzene

  3. OH-initiated oxidation of benzene Part I. Phenol formation under atmospheric conditions

    E-Print Network [OSTI]

    OH-initiated oxidation of benzene Part I. Phenol formation under atmospheric conditions Rainer-radical initiated oxidation of benzene was studied in two simulation chambers: (1) the large-volume outdoor chamber-red spectroscopy (FTIR) were used to simultaneously measure phenol and benzene. The second study used only FTIR

  4. Discovery of benzene cation in a very long-lived excited electronic state Myung Soo Kima)

    E-Print Network [OSTI]

    Kim, Myung Soo

    Discovery of benzene cation in a very long-lived excited electronic state Myung Soo Kima) and Chan, University of Suwon, Suwon 440-600, Korea Received 19 May 2000; accepted 8 September 2000 Presence of benzene chemistry. © 2000 American Institute of Physics. S0021-9606 00 01745-1 I. INTRODUCTION The benzene molecular

  5. Distorted benzene bearing two bulky substituents on adjacent positions: structure of

    E-Print Network [OSTI]

    Kaszynski, Piotr

    Distorted benzene bearing two bulky substituents on adjacent positions: structure of 1,2-bis(1,2-dicarba-closo-dodecaboran-1-yl)benzene Yasuyuki Endo,a,* Chalermkiat Songkram,b Kiminori Ohta,a Piotr analysis of 1,2-bis(o-carboranyl)benzene were performed to examine the steric effects of the two extremely

  6. Physiologically Based Pharmacokinetic (PBPK) Modeling of Benzene in Humans: A Bayesian Approach

    E-Print Network [OSTI]

    Physiologically Based Pharmacokinetic (PBPK) Modeling of Benzene in Humans: A Bayesian Approach , Suramya Waidyanatha , and Paul M. Schlosser§§ January 12, 2005 Abstract Benzene is myelotoxic and causes periods; however, leukemia risks in humans at lower exposures are uncertain. Benzene occurs widely

  7. Using urinary biomarkers to elucidate dose-related patterns of human benzene metabolism

    E-Print Network [OSTI]

    California at Berkeley, University of

    Using urinary biomarkers to elucidate dose-related patterns of human benzene metabolism Sungkyoon; Fax: þ1 919 966 0521; Email: stephen_rappaport@unc.edu Although the toxicity of benzene has been, particularly at low levels of exposure. We investigated unmetabolized benzene in urine (UBz) and all major

  8. The Mechanism of Benzene-induced Leukemia: A Hypothesis and Speculations on

    E-Print Network [OSTI]

    California at Berkeley, University of

    The Mechanism of Benzene-induced Leukemia: A Hypothesis and Speculations on the Causes of Leukemia hypothesis for benzene-induced leukemia is proposed. Key components of the hypothesis include a) activation of benzene in the liver to phenolic metabolites; b) transport of these metabo- lites to the bone marrow

  9. Carcinogenesis vol.19 no.9 pp.15651571, 1998 Hemoglobin and albumin adducts of benzene oxide among

    E-Print Network [OSTI]

    California at Berkeley, University of

    Carcinogenesis vol.19 no.9 pp.1565­1571, 1998 Hemoglobin and albumin adducts of benzene oxide among workers exposed to high levels of benzene Karen Yeowell-O'Connell, Nathaniel Rothman1, Martyn T.Smith2_rappaport@unc.edu Benzene oxide (BO) reacts with cysteinyl residues in hemo- globin (Hb) and albumin (Alb) to form protein

  10. Grain boundary premelting in crystalline benzene as studied by proton N.M.R.

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    2489 Grain boundary premelting in crystalline benzene as studied by proton N.M.R. C. J. Craven. 2014 The phenomenon of premelting has been investigated by proton n.m.r. in polycrystalline benzene in the case of polycrystalline benzene in which the molecular dynamics feature is essentially analogous

  11. Response to Comment on "Adsorption and Electronic States of Benzene on Ordered MgO

    E-Print Network [OSTI]

    Goodman, Wayne

    Response to Comment on "Adsorption and Electronic States of Benzene on Ordered MgO and Al2O3 Thin on the electronic states of benzene adsorbed on two metal oxides,1 particularly for pointing out a reference to recent work on the vibronic spectra of solid benzene,2 the dearth of which we lamented

  12. 946 volume 117 | number 6 | June 2009 Environmental Health Perspectives Benzene is an important industrial chem-

    E-Print Network [OSTI]

    California at Berkeley, University of

    946 volume 117 | number 6 | June 2009 · Environmental Health Perspectives Research Benzene smoke [International Agency for Research on Cancer (IARC) 1989]. In fact, benzene is truly ubiq- uitous million in some workplaces (IARC 1989; Wallace 1996). This is worrisome because benzene causes leukemia

  13. Population Toxicokinetics of Benzene Frederic Yves Bois,1 Elise T. Jackson,1 Kaija Pekari,2 and

    E-Print Network [OSTI]

    California at Berkeley, University of

    Population Toxicokinetics of Benzene Frederic Yves Bois,1 Elise T. Jackson,1 Kaija Pekari,2 these problems. As an example, we modeled the distribution and metabolism of benzene in humans. We derive statistical distributions for the parameters of a physiological model of benzene, on the basis of existing

  14. Electronvibration coupling in time-dependent density-functional theory: Application to benzene

    E-Print Network [OSTI]

    Bertsch George F.

    Electron­vibration coupling in time-dependent density-functional theory: Application to benzene G for electron­vibration coupling, we apply it to the optical properties of the ­ * transitions in benzene with the electronic excitations. In this work, we have chosen the benzene model for an exploratory study

  15. Electron Transfer Catalyzed [2 + 2] Cycloreversion of Benzene G. Devi Reddy and Olaf Wiest*

    E-Print Network [OSTI]

    Hudlicky, Tomas

    Electron Transfer Catalyzed [2 + 2] Cycloreversion of Benzene Dimers G. Devi Reddy and Olaf Wiest, Florida 32611-7200 Received December 8, 1998 The catalysis of the [2 + 2] cycloreversion of the anti-o,o-benzene dimer 1 and the syn-o,o- naphthalene-benzene dimer 2 through thermal and photoinduced electron transfer

  16. Anaerobic Benzene Oxidation in the Fe(III) Reduction Zone of

    E-Print Network [OSTI]

    Lovley, Derek

    Anaerobic Benzene Oxidation in the Fe(III) Reduction Zone of Petroleum-Contaminated Aquifers R O B North, University of Massachusetts, Amherst, Massachusetts 01003 The potential for anaerobic benzene. [14C]Benzene was not oxidized to 14CO2 at most sites examined, which is consistent with previous

  17. Benzene Increases Aneuploidy in the Lymphocytes of Exposed Workers: A Comparison of Data Obtained by

    E-Print Network [OSTI]

    California at Berkeley, University of

    Benzene Increases Aneuploidy in the Lymphocytes of Exposed Workers: A Comparison of Data Obtained Benzene is an established human leukemogen that increases the level of chromosome aberrations in lym and 8 in healthy benzene-exposed human subjects. Metaphase and interphase cells from the peripheral

  18. An Epidemiologic Study of Early Biologic Effects of Benzene in Chinese Workers

    E-Print Network [OSTI]

    California at Berkeley, University of

    An Epidemiologic Study of Early Biologic Effects of Benzene in Chinese Workers Nathaniel Rothman,1 and Anti-Epidemic Center, Shanghai, China Benzene is a recognized hematotoxin and leukemogen, but its a cross-sectional study of 44 healthy workers currently exposed to benzene (median 8-hr time

  19. Modulation of the Toxicity and Macromolecular Binding of Benzene Metabolites by NAD(P)H:Quinone

    E-Print Network [OSTI]

    California at Berkeley, University of

    Articles Modulation of the Toxicity and Macromolecular Binding of Benzene Metabolites by NAD, San Francisco, California 94143-0560 Received April 17, 1998 Benzene is oxidized in the liver of benzene metabolite toxicity. NQO1 expression reduced a class of hydroquinone- and benzenetriol-induced DNA

  20. Decreased levels of CXC-chemokines in serum of benzene-exposed workers identified by

    E-Print Network [OSTI]

    California at Berkeley, University of

    Decreased levels of CXC-chemokines in serum of benzene-exposed workers identified by array (received for review October 3, 2004) Benzene is an important industrial chemical and environmental contaminant that causes leukemia. To obtain mechanistic insight into benzene's mechanism of action, we

  1. Current Collapse in Tunneling Transport through Benzene M. H. Hettler,1

    E-Print Network [OSTI]

    Current Collapse in Tunneling Transport through Benzene M. H. Hettler,1 W. Wenzel,1 M. R. Wegewijs; published 20 February 2003) We investigate the electrical transport through a system of benzene coupled model for the electrons of the benzene is derived that includes general two-body interactions. After

  2. Benzene is an important industrial chemical (> 2 billion gallons produced annually in the

    E-Print Network [OSTI]

    California at Berkeley, University of

    Benzene is an important industrial chemical (> 2 billion gallons produced annually in the United leukemia (Snyder 2002). However, the mechanisms of benzene-induced hematotoxicity and leukemo- genesis further light on these mechanisms and better understand the risk benzene poses, we examined the effects

  3. Negative Differential Conductance in a Benzene-Molecular Device Maarten R. Wegewijs1

    E-Print Network [OSTI]

    Negative Differential Conductance in a Benzene-Molecular Device Maarten R. Wegewijs1 , Matthias (Received August 14, 2002) KEYWORDS: molecular, tunneling, transport, benzene, blocking 1. Introduction of the molecular orbitals leads to nontrivial current voltage (I-V ) characteristics.6,7) Using benzene

  4. Evidence of a tilted columnar structure for mesomorphic phases of benzene-hexa-n-alkanoates

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    1285 Evidence of a tilted columnar structure for mesomorphic phases of benzene-hexa-n-alkanoates F. 2014 Optical observations on the mesomorphs of benzene-hexa-n-alkanoates, and their admixtures with benzene, show that the planes of these discotic molecules are not perpendicular to the columns in which

  5. Viscosity and reptation time in polystyrene-benzene semidilute solutions M. Adam and M. Delsanti

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    L-523 Viscosity and reptation time in polystyrene-benzene semidilute solutions M. Adam and M viscosity ~ and reptation time TR in semidilute polystyrene-benzene solutions. We have obtained, our aim is to study the viscoelastic properties of polystyrene-benzene systems in a well defined

  6. Two-dimensional 1,3,5-Tris(4-carboxyphenyl)benzene self-assembly at

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Two-dimensional 1,3,5-Tris(4-carboxyphenyl)benzene self-assembly at the 1-phenyloctane-assembly of star-shaped 1,3,5-Tris(4-carboxyphenyl)benzene molecules is investigated. Scanning tunneling microscopy.22 showed that 1,3,5-Tris(4-carboxyphenyl)benzene star-shaped molecules can form two distinc self

  7. Airborne flux measurements of methane and volatile organic compounds over the Haynesville and Marcellus shale gas production regions

    E-Print Network [OSTI]

    2015-01-01

    enhancement ratios of CH 4 /benzene (>10 6 ppb/ ppb) [Kim etof CH 4 and Toluene to Benzene From Different Shale PlaysUrban emissions CH 4 /Benzene, ppb/ppb Toluene/Benzene, ppb/

  8. Molecular Dynamics Study of a Surfactant-Mediated Decane-Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate

    E-Print Network [OSTI]

    Goddard III, William A.

    Architecture of Alkyl Benzene Sulfonate Seung Soon Jang, Shiang-Tai Lin, Prabal K. Maiti, Mario Blanco the attachment position of benzene sulfonate on the hexadecane backbone, at the decane-water interface benzene sulfonates, denoted by m-C16, indicating a benzene sulfonate group attached to the mth carbon

  9. PHYSICAL REVIEW B 86, 245405 (2012) Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

    E-Print Network [OSTI]

    Alavi, Ali

    2012-01-01

    PHYSICAL REVIEW B 86, 245405 (2012) Benzene adsorbed on metals: Concerted effect of covalency, but the role of the vdW energy in chemisorbed systems remains unclear. Here we study the interaction of benzene of covalently bonded benzene than they do when benzene is physisorbed. Comparison to experimental data

  10. Synthesis, Structure, and Reactivity of O-Donor Ir(III) Complexes: C-H Activation Studies with Benzene

    E-Print Network [OSTI]

    Goddard III, William A.

    with Benzene Gaurav Bhalla, Xiang Yang Liu, Jonas Oxgaard, William A. Goddard, III, and Roy A. Periana. All the R-Ir-Py complexes undergo quantitative, intermolecular CH activation reactions with benzene to benzene to generate a discrete benzene complex, cis-R-Ir-PhH; and (D) rapid C-H cleavage. Kinetic isotope

  11. Electronic structure of the benzene dimer cation Piotr A. Pieniazek, Anna I. Krylov, and Stephen E. Bradforth

    E-Print Network [OSTI]

    Krylov, Anna I.

    Electronic structure of the benzene dimer cation Piotr A. Pieniazek, Anna I. Krylov, and Stephen E-0482 Received 20 March 2007; accepted 22 May 2007; published online 31 July 2007 The benzene and benzene dimer benzene. Both sandwich and t-shaped structures feature intense charge resonance bands, whose location

  12. Side-chain alkylation of toluene by methanol over a basic zeolite: A kinetic study

    SciTech Connect (OSTI)

    Beltrame, P.; Fumagalli, P.; Zuretti, G. (Univ. di Milano (Italy))

    1993-01-01

    A few X zeolites, exchanged with K and/or Cs, were tested as catalysts for the reaction of toluene with excess methanol (mole ratio methanol/toluene from 5 to 19) in a fixed bed reactor. Very high selectivity for the side-chain alkylation to ethylbenzene and styrene was observed. A kinetic study of the reaction at 350 C over a CsNaX catalyst was performed: the reaction rate was found to be negatively affected by a high concentration of methanol and by the addition of small amounts of ethylbenzene or styrene to the feed. Some kinetic models, able to represent such inhibition phenomena, were compared on the basis of optimization procedures.

  13. Observations of soot in combustion of methanol/toluene spray flames

    SciTech Connect (OSTI)

    Avedisian, C.T. (Cornell Univ., Ithaca, NY (United States). Sibley School of Mechanical and Aerospace Engineering); Presser, C.; Semerjian, H.G. (National Inst. of Standards and Technology, Gaithersburg, MD (United States). Chemical Science and Technology Lab.); Gupta, A.K. (Maryland Univ., College Park, MD (United States). Dept. of Mechanical Engineering)

    1992-01-01

    The influence of composition on soot formation in spray flames was investigated using, a light scattering/dissymmetry ratio technique to provide information on soot mean size and concentration. The study was carried out using binary mixtures of a sooting (i.e., toluene) and nonsooting (i.e., methanol) liquid. The ranage of mixtures included methanol volume fractions, [alpha], of 0 (i.e., pure toluene), 0.25, 0.50, 0.75, 0.85, 0.90, 0.95, 0.99, and 1.0 (pure methanol). The flames were generated with an air-assist atomizer under the same operating conditions to isolate the effect of liquid composition.

  14. Decomposition of toluene in a steady-state atmospheric-pressure glow discharge

    SciTech Connect (OSTI)

    Trushkin, A. N.; Grushin, M. E.; Kochetov, I. V.; Trushkin, N. I.; Akishev, Yu. S.

    2013-02-15

    Results are presented from experimental studies of decomposition of toluene (C{sub 6}H{sub 5}CH{sub 3}) in a polluted air flow by means of a steady-state atmospheric pressure glow discharge at different water vapor contents in the working gas. The experimental results on the degree of C{sub 6}H{sub 5}CH{sub 3} removal are compared with the results of computer simulations conducted in the framework of the developed kinetic model of plasma chemical decomposition of toluene in the N{sub 2}: O{sub 2}: H{sub 2}O gas mixture. A substantial influence of the gas flow humidity on toluene decomposition in the atmospheric pressure glow discharge is demonstrated. The main mechanisms of the influence of humidity on C{sub 6}H{sub 5}CH{sub 3} decomposition are determined. The existence of two stages in the process of toluene removal, which differ in their duration and the intensity of plasma chemical decomposition of C{sub 6}H{sub 5}CH{sub 3} is established. Based on the results of computer simulations, the composition of the products of plasma chemical reactions at the output of the reactor is analyzed as a function of the specific energy deposition and gas flow humidity. The existence of a catalytic cycle in which hydroxyl radical OH acts a catalyst and which substantially accelerates the recombination of oxygen atoms and suppression of ozone generation when the plasma-forming gas contains water vapor is established.

  15. Simulation of toluene decomposition in a pulse-periodic discharge operating in a mixture of molecular nitrogen and oxygen

    SciTech Connect (OSTI)

    Trushkin, A. N.; Kochetov, I. V.

    2012-05-15

    The kinetic model of toluene decomposition in nonequilibrium low-temperature plasma generated by a pulse-periodic discharge operating in a mixture of nitrogen and oxygen is developed. The results of numerical simulation of plasma-chemical conversion of toluene are presented; the main processes responsible for C{sub 6}H{sub 5}CH{sub 3} decomposition are identified; the contribution of each process to total removal of toluene is determined; and the intermediate and final products of C{sub 6}H{sub 5}CH{sub 3} decomposition are identified. It was shown that toluene in pure nitrogen is mostly decomposed in its reactions with metastable N{sub 2}(A{sub 3}{Sigma}{sub u}{sup +}) and N{sub 2}(a Prime {sup 1}{Sigma}{sub u}{sup -}) molecules. In the presence of oxygen, in the N{sub 2} : O{sub 2} gas mixture, the largest contribution to C{sub 6}H{sub 5}CH{sub 3} removal is made by the hydroxyl radical OH which is generated in this mixture exclusively due to plasma-chemical reactions between toluene and oxygen decomposition products. Numerical simulation showed the existence of an optimum oxygen concentration in the mixture, at which toluene removal is maximum at a fixed energy deposition.

  16. Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations

    E-Print Network [OSTI]

    Aaron Puzder; Maxime Dion; David C. Langreth

    2005-09-15

    The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The comparison of this straightforward and relatively quick density functional based method with recent calculations can elucidate how the former, quicker method might be exploited in larger more complicated biological, organic, aromatic, and even infinite systems such as molecules physisorbed on surfaces, and van der Waals crystals.

  17. Tip-contact related low-bias negative differential resistance and rectifying effects in benzene–porphyrin–benzene molecular junctions

    SciTech Connect (OSTI)

    Cheng, Jue-Fei; Zhou, Liping E-mail: leigao@suda.edu.cn; Liu, Man; Yan, Qiang; Han, Qin; Gao, Lei E-mail: leigao@suda.edu.cn

    2014-11-07

    The electronic transport properties of benzene–porphyrin–benzene (BPB) molecules coupled to gold (Au) electrodes were investigated. By successively removing the front-end Au atoms, several BPB junctions with different molecule-electrode contact symmetries were constructed. The calculated current–voltage (I–V) curves depended strongly on the contact configurations between the BPB molecules and the Au electrodes. In particular, a significant low-voltage negative differential resistance effect appeared at ?0.3 V in the junctions with pyramidal electrodes on both sides. Along with the breaking of this tip-contact symmetry, the low-bias negative differential resistance effect gradually disappeared. This tip-contact may be ideal for use in the design of future molecular devices because of its similarity with experimental processes.

  18. Palladium-Catalyzed Direct Functionalization of Aromatic C-H Bonds: Development of Methods for Direct Amination and Mechanistic Studies of Direct Arylation of Benzene and Pyridine N-Oxide

    E-Print Network [OSTI]

    Tan, Yichen

    2013-01-01

    barrier of the reactions of benzene with phosphine-ligatedStudy on Direct Arylation of Benzene ………………..95-142proposed, and reaction of benzene and phthalimide in the

  19. Occupational Exposure to Benzene from Painting with Epoxy and Other High Performance Coatings

    SciTech Connect (OSTI)

    JAHN, STEVEN

    2005-04-20

    Following the discovery of trace benzene in paint products, an assessment was needed to determine potential for benzene exposures to exceed the established ACGIH Threshold Limit Value (TLV) during painting operations. Sample data was collected by area industrial hygienists for benzene during routine maintenance and construction activities at Savannah River Site. A set of available data from the IH database, Sentry, was analyzed to provide guidance to the industrial hygiene staff and draw conclusions on the exposure potential during typical painting operations.

  20. Quantum/Classical Mechanical Comparison of Cation-Interactions between Tetramethylammonium and Benzene

    E-Print Network [OSTI]

    Sussman, Joel L.

    and Benzene Clifford Felder, Hua-Liang Jiang,,§,|, Wei-Liang Zhu,§,| Kai-Xian Chen,§ Israel Silman, Simone A-methyl groups with a benzene ring, by use of density-functional theory (DFT) methods B3LYP/6-31G* and B3LYP/6 profiles of the complex as benzene was moved away from TMA in 0.2 Å intervals. Hence it is possible to use

  1. Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: A multiscale approach

    E-Print Network [OSTI]

    Bell, Alexis

    Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5 is the extension of our continuum model to include the dehydrogenation of ethane. The parameters describing

  2. Benzene Generation Testing for Tank 48H Waste Disposition

    SciTech Connect (OSTI)

    Peters, T

    2005-05-13

    In support for the Aggregation option1, researchers performed a series of tests using actual Tank 48H slurries. The tests were designed to examine potential benzene generation issues if the Tank 48H slurry is disposed to Saltstone. Personnel used the archived Tank 48H sample (HTF-E-03-127, collected September 17, 2003) for the experiments. The tests included a series of three experiments (Tests A, B, and F) performed in duplicate, giving a total of six experiments. Test A used Tank 48H slurry mixed with {approx}20:1 with Defense Waste Processing Facility (DWPF) Recycle from Tanks 21H and 22H. Test B used Tank 48H slurry mixed with {approx}2.7:1 with DWPF Recycle from Tanks 21H and 22H, while Test F used Tank 48H slurry as-is. Tests A and B occurred at 45 C, while Test F occurred at 55 C. Over a period of 8 weeks, personnel collected samples for analysis, once per week. Each sample was tested with the in-cell gamma counter. The researchers noted a decline in the cesium activity in solution which is attributed to temperature dependence of the complex slurry equilibrium. Selected samples were sent to ADS for potassium, boron, and cesium analysis. The benzene generation rate was inferred from the TPB destruction which is indirectly measured by the in-growth of cesium, potassium or boron. The results of all the analyses reveal no discernible in-growth of radiocesium, potassium or boron, indicating no significant tetraphenylborate (TPB) decomposition in any of the experiments. From boron measurements, the inferred rate of TPB destruction remained less than 0.332 mg/(L-h) implying a maximum benzene generation rate of <0.325 mg/(L-h).

  3. Ab initio investigation of intermolecular interactions in solid benzene

    E-Print Network [OSTI]

    O. Bludsky; M. Rubes; P. Soldan

    2008-01-04

    A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive contribution to the interaction energy. The zero-point-energy correction and non-additive contributions to the interaction energy are treated using density functional methods. The experimental crystal lattice constants of the solid benzene are reproduced, and the value of 480 meV/molecule is calculated for its cohesive energy.

  4. Atomic Structure of Benzene Which Accounts for Resonance Energy

    E-Print Network [OSTI]

    Raji Heyrovska

    2008-07-09

    Benzene is a hexagonal molecule of six carbon atoms, each of which is bound to six hydrogen atoms. The equality of all six CC bond lengths, despite the alternating double and single bonds, and the surplus (resonance) energy, led to the suggestion of two resonanting structures. Here, the new atomic structure shows that the bond length equality is due to three carbon atoms with double bond radii bound to three other carbon atoms with resonance bond radii (as in graphene). Consequently, there are two kinds of CH bonds of slightly different lengths. The bond energies account for the resonance energy.

  5. Catalytic Transformation of C7-C9 Methyl Benzenes over USY-based FCC Zeolite Catalyst

    E-Print Network [OSTI]

    Al-Khattaf, Sulaiman

    in the petrochemical market. Most of the currently working isomerization plants are using zeolite based catalysts. One) and the diphenyl methane mechanism. It was shown that toluene disproportionation does not require Brönsted acid

  6. Determination of phase equilibria for the binary systems polystyrene/cyclohexane and polystyrene/toluene and for the ternary system polystyrene/cyclohexane/toluene at 423 K, 433 K, and 448 K using perturbation gas chromatography / cby Kathryn Rion Hanneman 

    E-Print Network [OSTI]

    Hanneman, Kathryn Rion

    1984-01-01

    reduction program. One of the models used in Ruff's application was the Flory-Huggins lattice model 20 21 using both volume fractions and segment fractions. (See Appendix 22 E. ) In addition Ruff applied the Flory equation-of-state (FEOS) cell model... Retention Time in Minutes at Temperature (K) ~Ct 423 K l33 K 448 K Air 2. 08 Toluene 2. 22 Cyclohexane 2. 10 2. 02 1. 92 2. 05 1. 94 2. 13 1. 99 A Cyclohexane 0. 02 4 Toluene 0. 14 0. 03 0. 02 0. 11 0. 07 D = Difference between solvent retention...

  7. Interaction of toluene with two-color asymmetric laser fields: Controlling the directional emission of molecular hydrogen fragments

    SciTech Connect (OSTI)

    Kaziannis, S.; Kotsina, N.; Kosmidis, C.

    2014-09-14

    The interaction of toluene with strong asymmetric two-color laser irradiation of 40 fs duration is studied by means of Time of flight mass spectrometry. Highly energetic H{sub 2}{sup +} and H{sub 3}{sup +} fragment ions are produced through an isomerization process taking place within transient multiply charged parent ions. Comparative study of deuterium labeled toluene isotopes enables the discrimination between molecular hydrogen fragments formed exclusively within the CH{sub 3}- part from those that require hydrogen atom exchange between the former and the phenyl moiety. It is demonstrated that by manipulating the relative phase of the ?/2? field components the selective ionization of oriented toluene molecules can be used as a tool to control the directional emission of the H{sub 2}{sup +}, H{sub 3}{sup +} species.

  8. Solubilities of toluene and n-octane in aqueous protosurfactant and surfactant solutions

    SciTech Connect (OSTI)

    Ho, P.C.

    1985-01-01

    The solubilities of toluene and n-octane in aqueous protosurfactant and surfactant solutins were determined at 25/sup 0/C. The protosurfactants studied are sodium salts of cyclohexanecarboxylic acid, 2,5-diisopropylbenzenesulfonic acid, and 3,5-diisopropyisalicylic acid. Each of them has six alkyl carbons (S /SUB AC/ =6) and does not form micelles in water. The two micelle-forming surfactants used are sodium n-hexanoate with six alkyl carbons (S /SUB AC/ =6) and sodium n-octanoate with eight alkyl carbons (S /SUB AC/ =8). In three-component systems of toluene or n-octane with water and organic salt (either protosurfactant or surfactant), the solubility of the hydrocarbon in the aqueous phase increases as the number of alkyl carbons of the organic salt and as the aqueous concentration of the organic salt increases. However, in this study we found that sodium 3,5-diisopropyisalicylate causes much more pronounced increases in hydrocarbon solubility than these two surfactants. Sodium 2,5-diisopropylbenzenesulfonate, although not as effective in solubilization as the salicylate, has much stronger hydrotropic properties for hydrocarbons than either of these two surfactants. Sodium cyclohexanoate, with a compact arrangement of the six alkyl carbons, shows a higher hydrotropic effect than sodium n-hexanoate.

  9. Tuning the oxide/organic interface: Benzene on SnO2,,101... Matthias Batzill,a)

    E-Print Network [OSTI]

    Diebold, Ulrike

    Tuning the oxide/organic interface: Benzene on SnO2,,101... Matthias Batzill,a) Khabibulakh Katsiev,16 As a model molecule for simulating an organic semiconductor film benzene was chosen as a simple -conjugated

  10. Adsorption of nitrogen, neopentane, n-hexane, benzene and methanol for the evaluation of pore sizes in

    E-Print Network [OSTI]

    Muzzio, Fernando J.

    Adsorption of nitrogen, neopentane, n-hexane, benzene and methanol for the evaluation of pore sizes-hexane, benzene and methanol adsorption isotherms were determined on ®ve samples of silica grade MCM-41

  11. High harmonic generation spectra of aligned benzene in circular polarized laser field

    E-Print Network [OSTI]

    Moiseyev, Nimrod

    High harmonic generation spectra of aligned benzene in circular polarized laser field Petra Zda-order harmonic generation in benzene, aligned in the polarization plane of circular polarized laser field-lived resonance state up to the intensity of about 90 TW cm 2 . The high-order harmonics emitted by the system

  12. Analytical solution of electronic transport through a benzene molecule using lattice Green's functions

    E-Print Network [OSTI]

    E. J. C. Dias; N. M. R. Peres

    2015-02-25

    Using a Green's function formalism we derive analytical expressions for the electronic transmittance through a benzene ring. To motivate the approach we first solve the resonant level system and then extend the method to the benzene case. These results can be used to validate numerical methods.

  13. Modeling benzene plume elongation mechanisms exerted by ethanol using RT3D with a general

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    E10 gasoline (i.e., a blend with 10% vol/vol ethanol/ gasoline) showed that mean benzene plume of E10 gasoline (10% vol/vol ethanol), which compares favorably to field observations. For low benzene Act requirements. The widespread use of ethanol in gasoline has led to an increase in its potential

  14. Impact of Ethanol on Benzene Plume Lengths: Microbial and Modeling Studies

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    Impact of Ethanol on Benzene Plume Lengths: Microbial and Modeling Studies Rula A. Deeb1 ; Jonathan with Federal Clean Air Act requirements for carbon monoxide and ozone attainment, ethanol is being considered as a replacement for MTBE. The objective of this study is to evaluate the potential impact of ethanol on benzene

  15. Chemical accuracy from quantum Monte Carlo for the Benzene Dimer

    E-Print Network [OSTI]

    Azadi, Sam

    2015-01-01

    We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory (DFT) using different van der Waals (vdW) functionals. In our QMC calculations, we use accurate correlated trial wave functions including three-body Jastrow factors, and backflow transformations. We consider two benzene molecules in the parallel displaced (PD) geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the CCSD(T)/CBS limit is -2.65(2) kcal/mol [E. Miliordos et al, J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, compar...

  16. Internal degrees of freedom and transport of benzene on graphite

    E-Print Network [OSTI]

    Astrid S. de Wijn

    2011-07-13

    In this paper, the chaotic internal degrees of freedom of a benzene molecule adsorbed on a graphite substrate, their interplay with thermal noise, and their effects on the diffusion and drift are investigated analytically by making use of the presence of two different time scales as well as by molecular-dynamics simulations. The effects of thermal noise are investigated, and it is found that noise does not significantly alter the dynamics of the internal degrees of freedom, yet affects the friction and diffusion of the center of mass. Qualitative and quantitative theoretical predictions for the friction and diffusion of the molecule on the substrate are made and are compared to molecular-dynamics simulations. Contributions to the friction and diffusion from the finite heat bath as well as the slow dynamics of the center of mass are formally identified. It is shown that the torsion in benzene, which dominates the nonlinear coupling, significantly affects the friction of the molecule on the surface. The results compare favorably with recent results from He/neutron spin echo experiments on this system. Based on the analytical and numerical results, some suggestions are made for experimental conditions under which the effects of internal degrees of freedom might be observable.

  17. 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 (OSTI)

    Andino, José 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.

  18. Anhydrous aluminum chloride as an alkylation catalyst: identification of mono- and dialkyl-benzenes from the condensation of tertiary butyl alcohol with benzene

    E-Print Network [OSTI]

    Scoggins, Lacey E

    1959-01-01

    - alkyl and polyalkyl derivatives. The percentage yield, of monoalkyl derivatives is dependent upon the alcohol, dehydrating agent and. the activation of the aromatic nuclei Anhydrous ferric and alusdnum chloride, hydrogen fluoride with phosphorous...-butyl alcohol with 'benzene in the presence of i'erric chloride and. a 5g yield using aluminum chloride under the same conditions. Simons and. Archer5 reacted t-butyl alcohol with 'benzene using hydrogen fluoride as an alkylation catalyst, obtaining 4Q...

  19. Clustering Dynamics of the Metal-Benzene Sandwich Complex: The Role of Microscopic Structure of the Solute In the Bis(6-benzene)chromium Arn Clusters (n ) 1-15)

    E-Print Network [OSTI]

    Kim, Sang Kyu

    Clustering Dynamics of the Metal-Benzene Sandwich Complex: The Role of Microscopic Structure of the Solute In the Bis(6-benzene)chromium ·Arn Clusters (n ) 1-15) Kyo-Won Choi, Sunyoung Choi, Doo-Sik AhnVised Manuscript ReceiVed: June 25, 2008 Ar clustering dynamics around the metal-benzene sandwich complex, bis(6

  20. Detailed Hydration Maps of Benzene and Cyclohexane Reveal Distinct Water Structures Tanya M. Raschke* and Michael Levitt

    E-Print Network [OSTI]

    Raschke, Tanya M.

    Detailed Hydration Maps of Benzene and Cyclohexane Reveal Distinct Water Structures Tanya M of the hydrophobic solutes benzene and cyclohexane were investigated using molecular dynamics (MD) simulations O and H atoms surrounding either benzene or cyclohexane were generated from the simulation data. MD

  1. Fully ab initio atomization energy of benzene via Weizmann-2 theory Srinivasan Parthiban and Jan M. L. Martina)

    E-Print Network [OSTI]

    Martin, Jan M.L.

    Fully ab initio atomization energy of benzene via Weizmann-2 theory Srinivasan Parthiban and Jan M at absolute zero, (TAE0) of benzene, C6H6, was computed fully ab initio by means of W2h theory as 1306.6 kcal for systems the size of benzene, chemically accurate molecular atomization energies can be obtained from fully

  2. Benzene Exposure and Risk of Non-Hodgkin Lymphoma Martyn T. Smith, Rachael M. Jones, and Allan H. Smith

    E-Print Network [OSTI]

    California at Berkeley, University of

    Benzene Exposure and Risk of Non-Hodgkin Lymphoma Martyn T. Smith, Rachael M. Jones, and Allan H of California, Berkeley, California Abstract Exposure to benzene, an important industrial chemical and component studies that identified probable occupational exposures to benzene and NHL morbidity or mortality. We

  3. Electronic structure of benzene adsorbed on single-domain Si,,001...-,,2 1...: A combined experimental and theoretical study

    E-Print Network [OSTI]

    Birkenheuer, Uwe

    Electronic structure of benzene adsorbed on single-domain Si,,001...-,,2 1...: A combined Received 20 October 1997; accepted 31 December 1997 Benzene adsorption on a single-domain Si 001 -(2 1 for the saturated benzene layer exhibit well-defined polarization and azimuthal dependencies compatible with a flat

  4. Electronic Structure and Properties of Transition Metal-Benzene Ravindra Pandey, Bijan K. Rao,*, Purusottam Jena, and Miguel Alvarez Blanco

    E-Print Network [OSTI]

    Pandey, Ravi

    Electronic Structure and Properties of Transition Metal-Benzene Complexes Ravindra Pandey, Bijan Kd transition metal atoms (M) interacting with benzene molecules (Bz) is carried out using density. The variation of the metal-benzene distances, dissociation energies, ionization potentials, electron affinities

  5. The nature of the exalted Kekule vibration of styrene and other benzene derivatives in the S1 state

    E-Print Network [OSTI]

    Haas, Yehuda

    The nature of the exalted Kekule vibration of styrene and other benzene derivatives in the S1 state vibrational frequency of several benzene derivatives in the ®rst excited state S1. It is found of benzene are treated as `twin states'. The physical nature of this vibration is discussed in view

  6. 2590 J. Am. Chem. SOC.1995,117, 2590-2599 The C-H Bond Energy of Benzene

    E-Print Network [OSTI]

    Ellison, Barney

    2590 J. Am. Chem. SOC.1995,117, 2590-2599 The C-H Bond Energy of Benzene Gustavo E. Davico ion with benzene and phenide ion with ammonia: c&6 +NH2- C6H5- +NH3. The ratio of these rate constants for derived. The enthalpy of deprotonationof benzene, the C-H bond dissociationenergy, and the electron

  7. The vibrational structure of benzene adsorbed on Si,,001... Markus Staufer, Uwe Birkenheuer, Thomas Belling, Folke Nortemann,

    E-Print Network [OSTI]

    Birkenheuer, Uwe

    The vibrational structure of benzene adsorbed on Si,,001... Markus Staufer, Uwe Birkenheuer, Thomas0021-9606 00 70505-8 I. INTRODUCTION The adsorption of benzene on the (2 1) dimer recon- structed Si for various structure models. Benzene is di- bound to a single Si surface dimer forming a C2v

  8. Vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of benzene: Vibrational analysis of C6H6

    E-Print Network [OSTI]

    Kim, Myung Soo

    Vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of benzene: Vibrational analysis-photon spectra agrees with the previous suggestion that the geometry of benzene cation in the ground electronic. INTRODUCTION Benzene cation has been the focus of an intensive re- search effort, both experimental1

  9. Ionization and high-order harmonic generation in aligned benzene by a short intense circularly polarized laser pulse

    E-Print Network [OSTI]

    Moiseyev, Nimrod

    Ionization and high-order harmonic generation in aligned benzene by a short intense circularly and high-order harmonic generation by benzene aligned in the polarization plane of a short circularly pulses 4 . Recently, other types of HHG processes have been dis- covered in molecules. The planar benzene

  10. Electronic Transitions of Protonated Benzene and Fulvene, and of C6H7 Isomers in Neon Matrices

    E-Print Network [OSTI]

    Maier, John Paul

    Electronic Transitions of Protonated Benzene and Fulvene, and of C6H7 Isomers in Neon Matrices: Electronic transitions of protonated benzene (A~ 1 B2rX~ 1 A1, origin at 325 nm) and R-protonated fulvene (A) with simple atomic and molecular species was investigated.3,4 It was found, for example, that benzene cations

  11. J. Am. Chem. SOC. The m ( b 2 u ) Mode of Benzene in SOand SI and the

    E-Print Network [OSTI]

    Haas, Yehuda

    J. Am. Chem. SOC. The m ( b 2 u ) Mode of Benzene in SOand SI and the Distortive Nature of the z structure. The symmetry analysis of the vibrational modes of benzene by Wilson4was one of the first and assigned of vibrational spectra of benzene and its derivatives. Early on it was noticed that b2u modes

  12. ForReview.Confidential-ACS Catalytic Transformation of 1,3,5 -Trimethyl Benzene over USY Zeolite

    E-Print Network [OSTI]

    Al-Khattaf, Sulaiman

    ForReview.Confidential-ACS Catalytic Transformation of 1,3,5 -Trimethyl Benzene over USY Zeolite Catalytic Transformation of 1,3,5 -Trimethyl Benzene over USY Zeolite Catalyst Nasir M. Tukur and SulaimanTMB, disproportionation. May 2007 Keywords: Trimethyl benzene, isomerization, disproportionation

  13. (CANCER RESEARCH 50, 393-399. January 15. 1990] Characterization of Micronuclei Induced in Human Lymphocytes by Benzene

    E-Print Network [OSTI]

    California at Berkeley, University of

    Lymphocytes by Benzene Metabolites1 Janice W. Yager, David A. Eastmond,2 Moire L. Robertson, William M Division, Lawrence Livermore National Laboratory, Livermore, California 94550 fD. A. E.] ABSTRACT Benzene is an established human leukemogen. Workers occupational!) exposed to benzene exhibit increased frequencies of both

  14. Assessment of anaerobic benzene degradation potential using 16S rRNA gene-targeted real-time PCR

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    Assessment of anaerobic benzene degradation potential using 16S rRNA gene-targeted real-time PCR University, MS 317, Houston, TX 77251-1892, USA. Summary Benzene is a common groundwater pollutant. Thus, determining the potential for anaerobic benzene deg- radation is important to assess

  15. Polymorphisms in genes involved in DNA double-strand break repair pathway and susceptibility to benzene-induced hematotoxicity

    E-Print Network [OSTI]

    California at Berkeley, University of

    to benzene-induced hematotoxicity Min Shen1,Ã, Qing Lan1 , Luoping Zhang2 , Stephen Chanock1,3 , Guilan Li4; Email: shenmi@mail.nih.gov Benzene is a recognized hematotoxicant and carcinogen that produces genotoxic and indirectly by benzene metabolites. DSB may lead to chromosome aberrations, apoptosis and hematopoietic

  16. Charge localization and JahnTeller distortions in the benzene dimer cation Piotr A. Pieniazek, Stephen E. Bradforth,a

    E-Print Network [OSTI]

    Krylov, Anna I.

    Charge localization and Jahn­Teller distortions in the benzene dimer cation Piotr A. Pieniazek August 2008 Jahn­Teller JT distortions and charge localization in the benzene dimer cation are analyzed.1063/1.2969107 I. INTRODUCTION The benzene dimer cation is an important model system for radiation

  17. J. Am. Chem. SOC.1987, 109, 6825-6836 6825 `H NMR (22 O C , benzene-d6): 6 3.26 (s, OSCMe), 3.03 (s, 2JwH=

    E-Print Network [OSTI]

    Prentiss, Mara

    J. Am. Chem. SOC.1987, 109, 6825-6836 6825 `H NMR (22 O C , benzene-d6): 6 3.26 (s, OSCMe), 3.03 (s to yield a yellow powder (0.35 g, 92%). `H NMR (22 O C , benzene-d6): 6 2.66 (s, bridge 02CNMe2),2.59 (s of C 0 2was reacted with W,Bz;(NMe,),. `H NMR (22 OC. benzene-dr): 6 3.79 (s, CH,Ph), 2.67, 2.28 S, 02

  18. Chemical Engineering Journal 87 (2002) 101110 Co-treatment of H2S and toluene in a biotrickling filter

    E-Print Network [OSTI]

    2002-01-01

    Chemical Engineering Journal 87 (2002) 101­110 Co-treatment of H2S and toluene in a biotrickling filter Huub H.J. Cox, Marc A. Deshusses Department of Chemical and Environmental Engineering, University/hypochlorite or caustic/peroxide scrubbers. However, chemical scrubbers are expensive to operate and relatively

  19. Bond Energy Sums in Benzene, Cyclohexatriene and Cyclohexane Prove Resonance Unnecessary

    E-Print Network [OSTI]

    Raji Heyrovska

    2008-07-27

    The recent new structure of benzene shows that it consists of three C atoms of radii as in graphite alternating with three C atoms with double bond radii. This is different from the hypothetical cyclohexatriene (Kekule structure) involving alternate double and single bonds. It was shown that the difference in the bond energy sum of the atomic structure of benzene from that of the Kekule structure is the energy (erroneously) assumed to be due to resonance. Here it is shown that the present structure of benzene also explains the energy of hydrogenation into cyclohexane and its difference from that of cyclohexatriene.

  20. Resonant ion-dip infrared spectroscopy of benzene(methanol)m clusters R. Nathaniel Pribble, Fredrick C. Hagemeister, and Timothy S. Zwiera)

    E-Print Network [OSTI]

    Zwier, Timothy S.

    Resonant ion-dip infrared spectroscopy of benzene­(methanol)m clusters with m 1­6 R. Nathaniel bonding between benzene and methanol. The m 2 spectrum features two strong transitions at 3506 and 3605 cm in the absence of benzene, is redshifted by 76 cm 1 due to a strengthened hydrogen bond. In benzene­ CH3OH 3

  1. DYNAMIC MODELING AND CONTROL OF REACTIVE DISTILLATION FOR HYDROGENATION OF BENZENE 

    E-Print Network [OSTI]

    Aluko, Obanifemi

    2010-01-16

    This work presents a modeling and control study of a reactive distillation column used for hydrogenation of benzene. A steady state and a dynamic model have been developed to investigate control structures for the column. ...

  2. COSMIC-RAY-MEDIATED FORMATION OF BENZENE ON THE SURFACE OF SATURN'S MOON TITAN

    SciTech Connect (OSTI)

    Zhou Li; Zheng Weijun; Kaiser, Ralf I.; Landera, Alexander; Mebel, Alexander M.; Liang, Mao-Chang; Yung, Yuk L.

    2010-08-01

    The aromatic benzene molecule (C{sub 6}H{sub 6})-a central building block of polycyclic aromatic hydrocarbon molecules-is of crucial importance for the understanding of the organic chemistry of Saturn's largest moon, Titan. Here, we show via laboratory experiments and electronic structure calculations that the benzene molecule can be formed on Titan's surface in situ via non-equilibrium chemistry by cosmic-ray processing of low-temperature acetylene (C{sub 2}H{sub 2}) ices. The actual yield of benzene depends strongly on the surface coverage. We suggest that the cosmic-ray-mediated chemistry on Titan's surface could be the dominant source of benzene, i.e., a factor of at least two orders of magnitude higher compared to previously modeled precipitation rates, in those regions of the surface which have a high surface coverage of acetylene.

  3. Nonresonant hyper?Raman and hyper?Rayleigh scattering in benzene and pyridine

    E-Print Network [OSTI]

    Neddersen, John P.; Mounter, Sarah A.; Bostick, James M.; Johnson, Carey K.

    1989-01-01

    Nonresonant hyper?Raman and hyper?Rayleigh spectra excited at 1064 nm are reported for neat benzene and pyridine. The theory of Herzberg–Teller vibronic coupling in nonresonant and preresonant hyper?Raman scattering is developed. Nonresonant hyper...

  4. Numerical analysis of the effect of acetylene and benzene addition to low-pressure benzene-rich flat flames on polycyclic aromatic hydrocarbon formation

    SciTech Connect (OSTI)

    Kunioshi, Nilson; Komori, Seisaku; Fukutani, Seishiro

    2006-10-15

    A modification of the CHEMKIN II package has been proposed for modeling addition of an arbitrary species at an arbitrary temperature to an arbitrary distance from the burner along a flat flame. The modified program was applied to the problem of addition of acetylene or benzene to different positions of a 40-Torr, {phi}=2.4 benzene/O{sub 2}/40%-N{sub 2} premixed flame to reach final equivalence ratios of {phi}=2.5 and 2.681. The results obtained showed that acetylene addition to early positions of the flame led to significant increase in pyrene production rates, but pyrene concentrations were lower in the flames with acetylene addition in both the {phi}=2.5 and 2.681 cases. Addition of benzene to the flame did not alter pyrene production rates in either the {phi}=2.5 or 2.681 cases; however, for {phi}=2.5, pyrene concentrations increased with benzene addition, while for {phi}=2.681, pyrene contents decreased in comparison to the correspondent flames with no addition. Acetylene addition led to a significant increase in pyrene production rates, but the pyrene levels dropped due to increase in the flow velocity. Pyrene production rates were not sensitive to benzene addition, but pyrene contents increased with benzene addition when the flow velocity decreased. These results show that PAH concentration changes accompanying species addition to flames should be interpreted carefully, because an increase or decrease in the content of a PAH species does not necessarily reflect an effect on its formation rate or mechanism. (author)

  5. Determination of a peak benzene exposure to consumers at typical self-service gasoline stations 

    E-Print Network [OSTI]

    Carapezza, Ted

    1977-01-01

    DETERMINATION OF A PEAK BENZENE EXPOSURE TO CONSUMERS AT TYPICAL SELF-SERVICE GASOLINE STATIONS A Thesis by TED CARAPEZZA Submitted to the Graduate College of Texas A8M University in Partial fulfillment of the requirement for the degree... of MASTER OF SCIENCE December 1977 Major Subject: Industrial Hygiene DETERMINATION OF A PEAK BENZENE EXPOSURE TO CONSUMERS AT TYPICAL SELF-SERVICE GASOLINE STATIONS A Thesis by TED CARAPEZZA Approved as to style and content by: (. (iL, &? Chairman...

  6. Make aromatics from LPG

    SciTech Connect (OSTI)

    Doolan, P.C. ); Pujado, P.R. )

    1989-09-01

    Liquefied petroleum gas (LPG) consists mainly of the propane and butane fraction recovered from gas fields, associated petroleum gas and refinery operations. Apart from its use in steam cracking and stream reforming, LPG has few petrochemical applications. The relative abundance of LPG and the strong demand for aromatics - benzene, toluene and xylenes (BTX) - make it economically attractive to produce aromatics via the aromatization of propane and butanes. This paper describes the Cyclar process, which is based on a catalyst formulation developed by BP and which uses UOP's CCR catalyst regeneration technology, converts propane, butanes or mixtures thereof to petrochemical-quality aromatics in a single step.

  7. Secondary battery containing zinc electrode with modified separator and method

    DOE Patents [OSTI]

    Poa, D.S.

    1984-02-16

    A battery containing a zinc electrode with a porous separator between the anode and cathode. The separator is a microporous substrate carrying therewith an organic solvent of benzene, toluene or xylene with a tertiary organic amine therein, wherein the tertiary amine has three carbon chains each containing from six to eight carbon atoms. The separator reduces the rate of zinc dentrite growth in the separator during battery operation prolonging battery life by preventing short circuits. A method of making the separator is also disclosed.

  8. Secondary battery containing zinc electrode with modified separator and method

    DOE Patents [OSTI]

    Poa, David S. (Naperville, IL); Yao, Neng-Ping (Clarendon Hills, IL)

    1985-01-01

    A battery containing a zinc electrode with a porous separator between the anode and cathode. The separator is a microporous substrate carrying therewith an organic solvent of benzene, toluene or xylene with a tertiary organic amine therein, wherein the tertiary amine has three carbon chains each containing from six to eight carbon atoms. The separator reduces the rate of zinc dentrite growth in the separator during battery operation prolonging battery life by preventing short circuits. A method of making the separator is also disclosed.

  9. Selective hydrocracking of raffinates

    SciTech Connect (OSTI)

    Shipikin, V.V.; Georgievskii, V.Yu.

    1987-05-01

    The most acceptable method for processing raffinates to improve their antiknock properties is selective hydrocracking. As a result of selective cracking of the straight-chain paraffinic hydrocarbons present in raffinates, an octane number gain of 15-20 may be achieved. The authors list certain process indexes for selective hydrocracking of 62-105/sup 0/C cut (benzene-toluene) and 105-140/sup 0/C cut (xylene). It is shown that the improvement of the antiknock properties of raffinates by selective hydrocracking may change the structure of automotive gasoline production quite substantially.

  10. Manufacture of aromatic hydrocarbons from coal hydrogenation products

    SciTech Connect (OSTI)

    A.S. Maloletnev; M.A. Gyul'malieva [Institute for Fossil Fuels, Moscow (Russian Federation)

    2007-08-15

    The manufacture of aromatic hydrocarbons from coal distillates was experimentally studied. A flow chart for the production of benzene, ethylbenzene, toluene, and xylenes was designed, which comprised the hydrogen treatment of the total wide-cut (or preliminarily dephenolized) fraction with FBP 425{sup o}C; fractional distillation of the hydrotreated products into IBP-60, 60-180, 180-300, and 300-425{sup o}C fractions; the hydro-cracking of middle fractions for increasing the yield of gasoline fractions whenever necessary; the catalytic reform of the fractions with bp up to 180{sup o}C; and the extraction of aromatic hydrocarbons.

  11. Diffusion of benzene confined in the oriented nanochannels of chrysotile asbestos fibers

    SciTech Connect (OSTI)

    Mamontov, E.; Kumzerov, Yu.A.; Vakhrushev, S.B.

    2005-11-01

    We used quasielastic neutron scattering to study the dynamics of benzene that completely fills the nanochannels of chrysotile asbestos fibers with a characteristic diameter of about 5 nm. The macroscopical alignment of the nanochannels in fibers provided an interesting opportunity to study anisotropy of the dynamics of confined benzene by means of collecting the data with the scattering vector either parallel or perpendicular to the fibers axes. The translational diffusive motion of benzene molecules was found to be isotropic. While bulk benzene freezes at 278.5 K, we observed the translational dynamics of the supercooled confined benzene on the time scale of hundreds of picoseconds even below 200 K, until at about 160 K its dynamics becomes too slow for the {mu}eV resolution of the neutron backscattering spectrometer. The residence time between jumps for the benzene molecules measured in the temperature range of 260 K to 320 K demonstrated low activation energy of 2.8 kJ/mol.

  12. Electron localization in a mixed-valence diniobium benzene complex

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

    Gianetti, Thomas L.; Nocton, Grégory; Minasian, Stefan G.; Kaltsoyannis, Nikolas; Kilcoyne, A. L. David; Kozimor, Stosh A.; Shuh, David K.; Tyliszczak, Tolek; Bergman, Robert G.; Arnold, John

    2014-11-11

    Reaction of the neutral diniobium benzene complex {[Nb(BDI)NtBu]2(?-C6H6)} (BDI = N,N'-diisopropylbenzene-?-diketiminate) with Ag[B(C6F5)4] results in a single electron oxidation to produce a cationic diniobium arene complex, {[Nb(BDI)NtBu]2(?-C6H6)}{B(C6F5)4}. Investigation of the solid state and solution phase structure using single-crystal X-ray diffraction, cyclic voltammetry, magnetic susceptibility, and multinuclear NMR spectroscopy indicates that the oxidation results in an asymmetric molecule with two chemically inequivalent Nb atoms. Further characterization using density functional theory (DFT) calculations, UV-visible, Nb L3,2-edge X-ray absorption near-edge structure (XANES), and EPR spectroscopies supports assignment of a diniobium complex, in which one Nb atom carries a single unpaired electron that ismore »not largely delocalized on the second Nb atom. During the oxidative transformation, one electron is removed from the ?-bonding HOMO, which causes a destabilization of the molecule and formation of an asymmetric product. Subsequent reactivity studies indicate that the oxidized product allows access to metal-based chemistry with substrates that did not exhibit reactivity with the starting neutral complex.« less

  13. Electron localization in a mixed-valence diniobium benzene complex

    SciTech Connect (OSTI)

    Gianetti, Thomas L.; Nocton, Grégory; Minasian, Stefan G.; Kaltsoyannis, Nikolas; Kilcoyne, A. L. David; Kozimor, Stosh A.; Shuh, David K.; Tyliszczak, Tolek; Bergman, Robert G.; Arnold, John

    2014-11-11

    Reaction of the neutral diniobium benzene complex {[Nb(BDI)NtBu]2(?-C6H6)} (BDI = N,N'-diisopropylbenzene-?-diketiminate) with Ag[B(C6F5)4] results in a single electron oxidation to produce a cationic diniobium arene complex, {[Nb(BDI)NtBu]2(?-C6H6)}{B(C6F5)4}. Investigation of the solid state and solution phase structure using single-crystal X-ray diffraction, cyclic voltammetry, magnetic susceptibility, and multinuclear NMR spectroscopy indicates that the oxidation results in an asymmetric molecule with two chemically inequivalent Nb atoms. Further characterization using density functional theory (DFT) calculations, UV-visible, Nb L3,2-edge X-ray absorption near-edge structure (XANES), and EPR spectroscopies supports assignment of a diniobium complex, in which one Nb atom carries a single unpaired electron that is not largely delocalized on the second Nb atom. During the oxidative transformation, one electron is removed from the ?-bonding HOMO, which causes a destabilization of the molecule and formation of an asymmetric product. Subsequent reactivity studies indicate that the oxidized product allows access to metal-based chemistry with substrates that did not exhibit reactivity with the starting neutral complex.

  14. A Pilot Study of the Effectiveness of Indoor Plants for Removal of Volatile Organic Compounds in Indoor Air in a Seven-Story Office Building

    E-Print Network [OSTI]

    Apte, Michael G.

    2010-01-01

    chloride o-xylene Phenol Styrene Tetrachloroethylene LOQ cnonanal o-xylene phenol styrene Toluene a TXIB a 2,2,4-points, although styrene concentrations  increased by 

  15. Mechanism reduction for multicomponent surrogates: A case study using toluene reference fuels

    SciTech Connect (OSTI)

    Niemeyer, Kyle E.; Sung, Chih-Jen

    2014-11-01

    Strategies and recommendations for performing skeletal reductions of multicomponent surrogate fuels are presented, through the generation and validation of skeletal mechanisms for a three-component toluene reference fuel. Using the directed relation graph with error propagation and sensitivity analysis method followed by a further unimportant reaction elimination stage, skeletal mechanisms valid over comprehensive and high-temperature ranges of conditions were developed at varying levels of detail. These skeletal mechanisms were generated based on autoignition simulations, and validation using ignition delay predictions showed good agreement with the detailed mechanism in the target range of conditions. When validated using phenomena other than autoignition, such as perfectly stirred reactor and laminar flame propagation, tight error control or more restrictions on the reduction during the sensitivity analysis stage were needed to ensure good agreement. In addition, tight error limits were needed for close prediction of ignition delay when varying the mixture composition away from that used for the reduction. In homogeneous compression-ignition engine simulations, the skeletal mechanisms closely matched the point of ignition and accurately predicted species profiles for lean to stoichiometric conditions. Furthermore, the efficacy of generating a multicomponent skeletal mechanism was compared to combining skeletal mechanisms produced separately for neat fuel components; using the same error limits, the latter resulted in a larger skeletal mechanism size that also lacked important cross reactions between fuel components. Based on the present results, general guidelines for reducing detailed mechanisms for multicomponent fuels are discussed.

  16. Formation and aging of secondary organic aerosol from toluene: changes in chemical composition, volatility, and hygroscopicity

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

    Hildebrandt Ruiz, L.; Paciga, A. L.; Cerully, K. M.; Nenes, A.; Donahue, N. M.; Pandis, S. N.

    2015-07-24

    Secondary organic aerosol (SOA) is transformed after its initial formation, but this chemical aging of SOA is poorly understood. Experiments were conducted in the Carnegie Mellon environmental chamber to form secondary organic aerosol (SOA) from the photo-oxidation of toluene and other small aromatic volatile organic compounds (VOCs) in the presence of NOx under different oxidizing conditions. The effects of the oxidizing condition on organic aerosol (OA) composition, mass yield, volatility, and hygroscopicity were explored. Higher exposure to the hydroxyl radical resulted in different OA composition, average carbon oxidation state (OSc), and mass yield. The OA oxidation state generally increased duringmore »photo-oxidation, and the final OA OSc ranged from -0.29 to 0.16 in the performed experiments. The volatility of OA formed in these different experiments varied by as much as a factor of 30, demonstrating that the OA formed under different oxidizing conditions can have a significantly different saturation concentration. There was no clear correlation between hygroscopicity and oxidation state for this relatively hygroscopic SOA.« less

  17. Mechanism reduction for multicomponent surrogates: A case study using toluene reference fuels

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

    Niemeyer, Kyle E.; Sung, Chih-Jen

    2014-11-01

    Strategies and recommendations for performing skeletal reductions of multicomponent surrogate fuels are presented, through the generation and validation of skeletal mechanisms for a three-component toluene reference fuel. Using the directed relation graph with error propagation and sensitivity analysis method followed by a further unimportant reaction elimination stage, skeletal mechanisms valid over comprehensive and high-temperature ranges of conditions were developed at varying levels of detail. These skeletal mechanisms were generated based on autoignition simulations, and validation using ignition delay predictions showed good agreement with the detailed mechanism in the target range of conditions. When validated using phenomena other than autoignition, suchmore »as perfectly stirred reactor and laminar flame propagation, tight error control or more restrictions on the reduction during the sensitivity analysis stage were needed to ensure good agreement. In addition, tight error limits were needed for close prediction of ignition delay when varying the mixture composition away from that used for the reduction. In homogeneous compression-ignition engine simulations, the skeletal mechanisms closely matched the point of ignition and accurately predicted species profiles for lean to stoichiometric conditions. Furthermore, the efficacy of generating a multicomponent skeletal mechanism was compared to combining skeletal mechanisms produced separately for neat fuel components; using the same error limits, the latter resulted in a larger skeletal mechanism size that also lacked important cross reactions between fuel components. Based on the present results, general guidelines for reducing detailed mechanisms for multicomponent fuels are discussed.« less

  18. Test of electron beam technology on Savannah River Laboratory low-activity aqueous waste for destruction of benzene, benzene derivatives, and bacteria

    SciTech Connect (OSTI)

    Dougal, R.A.

    1993-08-01

    High energy radiation was studied as a means for destroying hazardous organic chemical wastes. Tests were conducted at bench scale with a {sup 60}Co source, and at full scale (387 l/min) with a 1.5 MV electron beam source. Bench scale tests for both benzene and phenol included 32 permutations of water quality factors. For some water qualities, as much as 99.99% of benzene or 90% of phenol were removed by 775 krads of {sup 60}Co irradiation. Full scale testing for destruction of benzene in a simulated waste-water mix showed loss of 97% of benzene following an 800 krad dose and 88% following a 500 krad dose. At these loss rates, approximately 5 Mrad of electron beam irradiation is required to reduce concentrations from 100 g/l to drinking water quality (5 {mu}g/l). Since many waste streams are also inhabited by bacterial populations which may affect filtering operations, the effect of irradiation on those populations was also studied. {sup 60}Co and electron beam irradiation were both lethal to the bacteria studied at irradiation levels far lower than were necessary to remove organic contaminants.

  19. In utero exposure to benzene increases embryonic c-Myb and Pim-1 protein levels in CD-1 mice

    SciTech Connect (OSTI)

    Wan, Joanne; Winn, Louise M.

    2008-05-01

    Benzene is a known human leukemogen, but its role as an in utero leukemogen remains controversial. Epidemiological studies have correlated parental exposure to benzene with an increased incidence of childhood leukemias. We hypothesize that in utero exposure to benzene may cause leukemogenesis by affecting the embryonic c-Myb/Pim-1 signaling pathway and that this is mediated by oxidative stress. To investigate this hypothesis, pregnant CD-1 mice were treated with either 800 mg/kg of benzene or corn oil (i.p.) on days 10 and 11 of gestation and in some cases pretreated with 25 kU/kg of PEG-catalase. Phosphorylated and total embryonic c-Myb and Pim-1 protein levels were assessed using Western blotting and maternal and embryonic oxidative stress were assessed by measuring reduced to oxidized glutathione ratios. Our results show increased oxidative stress at 4 and 24 h after exposure, increased phosphorylated Pim-1 protein levels 4 h after benzene exposure, and increased Pim-1 levels at 24 and 48 h after benzene exposure. Embryonic c-Myb levels were elevated at 24 h after exposure. PEG-catalase pretreatment prevented benzene-mediated increases in embryonic c-Myb and Pim-1 protein levels, and benzene-induced oxidative stress. These results support a role for ROS in c-Myb and Pim-1 alterations after in utero benzene exposure.

  20. An investigation of the thermal degradation mechanisms of a waste tire through chemical analysis including hydrocarbons, benzene derivatives, and Polycyclic

    E-Print Network [OSTI]

    including hydrocarbons, benzene derivatives, and Polycyclic Aromatic Hydrocarbons (PAHs) at high temperature-to-Energy, Volatile Organic Carbons (VOCs), Polycyclic Aromatic Hydrocarbons (PAHs), Hetero-N containing PAH

  1. THE INFLUENCE OF BENZENE AS A TRACE REACTANT IN TITAN AEROSOL ANALOGS

    SciTech Connect (OSTI)

    Trainer, Melissa G.; Sebree, Joshua A.; Heidi Yoon, Y.; Tolbert, Margaret A.

    2013-03-20

    Benzene has been detected in Titan's atmosphere by Cassini instruments, with concentrations ranging from sub-ppb in the stratosphere to ppm in the ionosphere. Sustained levels of benzene in the haze formation region could signify that it is an important reactant in the formation of Titan's organic aerosol. To date, there have not been laboratory investigations to assess the influence of benzene on aerosol properties. We report a laboratory study on the chemical composition of organic aerosol formed from C{sub 6}H{sub 6}/CH{sub 4}/N{sub 2} via far ultraviolet irradiation (120-200 nm). The compositional results are compared to those from aerosol generated by a more ''traditional Titan'' mixture of CH{sub 4}/N{sub 2}. Our results show that even a trace amount of C{sub 6}H{sub 6} (10 ppm) has significant impact on the chemical composition and production rates of organic aerosol. There are several pathways by which photolyzed benzene may react to form larger molecules, both with and without the presence of CH{sub 4}, but many of these reaction mechanisms are only beginning to be explored for the conditions at Titan. Continued work investigating the influence of benzene in aerosol growth will advance understanding of this previously unstudied reaction system.

  2. Hydrogen-terminated silicon nanowire photocatalysis: Benzene oxidation and methyl red decomposition

    SciTech Connect (OSTI)

    Lian, Suoyuan; School of Chemical Engineering and Materials, Dalian Polytechnic University, Dalian 116034 ; Tsang, Chi Him A.; Centre of Super Diamond and Advanced Films, City University of Hong Kong, Hong Kong ; Kang, Zhenhui; Liu, Yang; Wong, Ningbew; Lee, Shuit-Tong; Centre of Super Diamond and Advanced Films, City University of Hong Kong, Hong Kong

    2011-12-15

    Graphical abstract: H-SiNWs can catalyze hydroxylation of benzene and degradation of methyl red under visible light irradiation. Highlights: Black-Right-Pointing-Pointer Hydrogen-terminated silicon nanowires were active photocatalyst in the hydroxylation of benzene under light. Black-Right-Pointing-Pointer Hydrogen-terminated silicon nanowires were also effective in the decomposition of methyl red dye. Black-Right-Pointing-Pointer The Si/SiO{sub x} core-shell structure is the main reason of the obtained high selectivity during the hydroxylation. -- Abstract: Hydrogen-terminated silicon nanowires (H-SiNWs) were used as heterogeneous photocatalysts for the hydroxylation of benzene and for the decomposition of methyl red under visible light irradiation. The above reactions were monitored by GC-MS and UV-Vis spectrophotometry, respectively, which shows 100% selectivity for the transformation of benzene to phenol. A complete decomposition of a 2 Multiplication-Sign 10{sup -4} M methyl red solution was achieved within 30 min. The high selectivity for the hydroxylation of benzene and the photodecomposition demonstrate the catalytic activity of ultrafine H-SiNWs during nanocatalysis.

  3. Total cross sections for positron scattering from benzene, cyclohexane, and aniline

    SciTech Connect (OSTI)

    Zecca, Antonio; Moser, Norberto; Perazzolli, Chiara; Salemi, Alessandro; Brunger, Michael J.

    2007-08-15

    We use a linear transmission technique to measure total cross sections for positron scattering from benzene, cyclohexane, and aniline. In the case of cyclohexane, the energy range of the present study is 0.1-20 eV, while for benzene and aniline it is 0.2-20 eV. With respect to benzene and cyclohexane, comparison is made to the only other existing results we know of [Makochekanwa and co-workers, Phys. Rev. A 68, 032707 (2003); 72, 042705 (2005)]. Agreement with those data is only marginal, being particularly poor at the overlap lower energies. Unlike Kimura et al. [J. Phys. B 37, 1461 (2004)], we find the low-energy dependence of the positron-benzene total cross sections to be qualitatively similar to those found in the electron channel [Gulley et al., J. Phys. B 31, 2735 (1998)]. We believe that the present positron-aniline total cross sections represent the first time such data have been measured. These cross sections are almost identical to those we found for benzene, suggesting that substitution of hydrogen by the amine group on the aromatic ring is largely irrelevant to the scattering process in the energy regimes considered.

  4. Dissociation of the benzene molecule by UV and soft X-rays in circumstellar environment

    E-Print Network [OSTI]

    H. M. Boechat-Roberty; R. Neves; S. Pilling; A. F. Lago; G. G. B. de Souza

    2008-11-30

    Benzene molecules, present in the proto-planetary nebula CRL 618, are ionized and dissociated by UV and X-ray photons originated from the hot central star and by its fast wind. Ionic species and free radicals produced by these processes can lead to the formation of new organic molecules. The aim of this work is to study the photoionization and photodissociation processes of the benzene molecule, using synchrotron radiation and time of flight mass spectrometry. Mass spectra were recorded at different energies corresponding to the vacuum ultraviolet (21.21 eV) and soft X-ray (282-310 eV) spectral regions. The production of ions from the benzene dissociative photoionization is here quantified, indicating that C6H6 is more efficiently fragmented by soft X-ray than UV radiation, where 50% of the ionized benzene molecules survive to UV dissociation while only about 4% resist to X-rays. Partial ion yields of H+ and small hydrocarbons such as C2H2+, C3H3+ and C4H2+ are determined as a function of photon energy. Absolute photoionization and dissociative photoionization cross sections have also been determined. From these values, half-life of benzene molecule due to UV and X-ray photon fluxes in CRL 618 were obtained.

  5. In utero and in vitro effects of benzene and its metabolites on erythroid differentiation and the role of reactive oxygen species

    SciTech Connect (OSTI)

    Badham, Helen J.; Winn, Louise M.

    2010-05-01

    Benzene is a ubiquitous occupational and environmental toxicant. Exposures to benzene both prenatally and during adulthood are associated with the development of disorders such as aplastic anemia and leukemia. Mechanisms of benzene toxicity are unknown; however, generation of reactive oxygen species (ROS) by benzene metabolites may play a role. Little is known regarding the effects of benzene metabolites on erythropoiesis. Therefore, to determine the effects of in utero exposure to benzene on the growth and differentiation of fetal erythroid progenitor cells (CFU-E), pregnant CD-1 mice were exposed to benzene and CFU-E numbers were assessed in fetal liver (hematopoietic) tissue. In addition, to determine the effect of benzene metabolite-induced ROS generation on erythropoiesis, HD3 chicken erythroblast cells were exposed to benzene, phenol, or hydroquinone followed by stimulation of erythrocyte differentiation. Our results show that in utero exposure to benzene caused significant alterations in female offspring CFU-E numbers. In addition, exposure to hydroquinone, but not benzene or phenol, significantly reduced the percentage of differentiated HD3 cells, which was associated with an increase in ROS. Pretreatment of HD3 cells with polyethylene glycol-conjugated superoxide dismutase (PEG-SOD) prevented hydroquinone-induced inhibition of erythropoiesis, supporting the hypothesis that ROS generation is involved in the development of benzene erythrotoxicity. In conclusion, this study provided evidence that ROS generated as a result of benzene metabolism may significantly alter erythroid differentiation, potentially leading to the development of Blood Disorders.

  6. Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding

    E-Print Network [OSTI]

    Liu, Wei; Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias; Tkatchenko, Alexandre

    2012-01-01

    The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the surface, the binding is typically classified as either physisorption or chemisorption. Van der Waals (vdW) interactions contribute significantly to the binding in physisorbed systems, but the role of the vdW energy in chemisorbed systems remains unclear. Here we study the interaction of benzene with the (111) surface of transition metals, ranging from weak adsorption (Ag and Au) to strong adsorption (Pt, Pd, Ir, and Rh). When vdW interactions are accurately accounted for, the barrier to adsorption predicted by standard density functional calculations essentially vanishes, producing a metastable precursor state on Pt and Ir surfaces. Notably, vdW forces contribute more to the binding of covalently bonded benzene than they do when benzene is physisorbed.

  7. Theoretical study of reactions of HO{sub 2} in low-temperature oxidation of benzene

    SciTech Connect (OSTI)

    Altarawneh, Mohammednoor; Dlugogorski, Bogdan Z.; Kennedy, Eric M.; Mackie, John C.

    2010-07-15

    We have generated a set of thermodynamic and kinetic parameters for the reactions involving HO{sub 2} in the very early stages of benzene oxidation at low temperatures using density functional theory (DFT). In particular, we report the rate constants for the reactions of HO{sub 2} with benzene and phenyl. The calculated reaction rate constant for the abstraction of H-C{sub 6}H{sub 5} by HO{sub 2} is found to be in good agreement with the limited experimental values. HO{sub 2} addition to benzene is found to be more important than direct abstraction. We show that the reactions of HO{sub 2} with the phenyl radical generate the propagating radical OH in a highly exoergic reaction. The results presented herein should be useful in modeling the oxidation of aromatic compounds at low temperatures. (author)

  8. Revisiting benzene cluster cations for the chemical ionization of dimethyl sulfide and select volatile organic compounds

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

    Kim, M. J.; Zoerb, M. C.; Campbell, N. R.; Zimmermann, K. J.; Blomquist, B. W.; Huebert, B. J.; Bertram, T. H.

    2015-10-01

    Benzene cluster cations were revisited as a sensitive and selective reagent ion for the chemical ionization of dimethyl sulfide (DMS) and a select group of volatile organic compounds (VOCs). Laboratory characterization was performed using both a new set of compounds (i.e. DMS, ?-caryophyllene) as well as previously studied VOCs (i.e., isoprene, ?-pinene). Using a field deployable chemical ionization time-of-flight mass spectrometer (CI-ToFMS), benzene cluster cations demonstrated high sensitivity (> 1 ncps ppt?1) to DMS, isoprene, and ?-pinene standards. Parallel measurements conducted using a chemical-ionization quadrupole mass spectrometer, with a weaker electric field, demonstrated that ion-molecule reactions likely proceed through amore »combination of ligand-switching and direct charge transfer mechanisms. Laboratory tests suggest that benzene cluster cations may be suitable for the selective ionization of sesquiterpenes, where minimal fragmentation (R2=0.80) over a wide range of sampling conditions.« less

  9. Vapor-liquid equilibria for the methanol-benzene and methanol-thiophene systems

    SciTech Connect (OSTI)

    Toghiani, H.; Toghiani, R.K.; Viswanath, D.S. (Univ. of Missouri, Columbia, MO (United States). Dept. of Chemical Engineering)

    1994-01-01

    The equilibrium still of Rogalski and Malanowski was modified to collect data for the methanol-benzene and methanol-thiophene systems. Two isothermal sets (318.15 and 323.15 K) and one isobaric set (60.03 kPa) of data are presented for the system containing thiophene. For this system, data have not been reported in the literature for the 323.15 K isotherm nor for any isobar. In addition, isothermal data at 318.15 K and isobaric data at 69.52 kPa are presented for the methanol-benzene system. The data presented for methanol-benzene agree with available literature data. However, data for approximately twice as many compositions in the dilute composition region as are available in the literature have been measured in this work. Data in this region are useful for extracting infinite dilution values for the activity coefficients.

  10. Modeling the natural attenuation of benzene in groundwater impacted by ethanol-blended fuels: Effect of ethanol content

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    Modeling the natural attenuation of benzene in groundwater impacted by ethanol-blended fuels: Effect of ethanol content on the lifespan and maximum length of benzene plumes Diego E. Gomez1 and Pedro 10 March 2009. [1] A numerical model was used to evaluate how the concentration of ethanol

  11. THE JOURNAL OF CHEMICAL PHYSICS 134, 134701 (2011) Binding of hydrogen on benzene, coronene, and graphene from quantum

    E-Print Network [OSTI]

    Alfè, Dario

    2011-01-01

    the binding energy curves of hydrogen on benzene, coronene, and graphene. The DMC results on benzene agree well with MP2, giving an adsorption energy of 40 meV. For physisorbed hydrogen on graphene, DMC predicts a very small adsorption energy of only 5 ± 5 meV. Density functional theory (DFT) calculations

  12. Modeling the natural attenuation of benzene in groundwater impacted by ethanol-blended fuels: Effect of ethanol content

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    -source simulations imply that high-ethanol blends (e.g., E85) pose a lower risk of benzene reaching a receptor via gasoline, 15 years for E10, 9 years for E50, and 3 years for E85), indicating greater natural attenuationModeling the natural attenuation of benzene in groundwater impacted by ethanol-blended fuels

  13. Low Energy Barrier Proton Transfer in Protonated Benzene-Water Complex Eugene S. Kryachko and Minh Tho Nguyen*

    E-Print Network [OSTI]

    Nguyen, Minh Tho

    Low Energy Barrier Proton Transfer in Protonated Benzene-Water Complex Eugene S. Kryachko and Minh-proton transfer from the benzenium-water complex occurred through the low-energy barrier. The latter is associated-bonded benzene-water complex is studied at the MP2/6-31+G(d,p) computational level. It is shown that, contrary

  14. Diffusion and Catalytic Cracking of 1,3,5 Tri-iso-propyl-benzene in FCC Catalysts

    E-Print Network [OSTI]

    Al-Khattaf, Sulaiman

    1 Diffusion and Catalytic Cracking of 1,3,5 Tri-iso- propyl-benzene in FCC Catalysts S.Al-Khattaf1 describes catalytic cracking experiments developed in a novel CREC Riser Simulator using 1,3,5-Tri-iso-propyl-benzene

  15. Batch polymerization of styrene initiated by n-butyllithium in benzene 

    E-Print Network [OSTI]

    Tanlak, Tayfun

    1975-01-01

    BATCH POLYMERIZATION OF STYRENE INITIATED BY n-BUTYLLITHIUM IN BENZENE A Thesis by TAYFUN TANLAK Submitted to the Graduate Co'l1ege of Texas Anil University in partial fu1fi11ment of the requirement for the degree cf MASTER OF SCIENCE... August 1975 Major Subject: Chemica1 Engineering BATCH POLYMERIZATION OF STYRENE INITIATED BY n-BUTYLLITHIUM IN BENZENE A Thesis by TAYFUN TANLAK Approved as to style and content by: Chairman of Committee Head Department Member ~ /z'1tup Member...

  16. Study of the Thermal Diffusion Behavior of Alkane/Benzene Mixtures by Thermal Diffusion Forced Rayleigh Scattering Experiments and Lattice Model Calculations

    E-Print Network [OSTI]

    Luettmer-Strathmann, Jutta

    Study of the Thermal Diffusion Behavior of Alkane/Benzene Mixtures by Thermal Diffusion Forced mixtures of linear alkanes (heptane, nonane, undecane, tridecane, pentadecane, heptadecane) in benzene has and temperatures. The Soret coefficient ST of the alkane was found to be negative for these n-alkane/benzene

  17. Modeling the -lectrons of Benzene as Particles on a Ring Calculate the wavelength of the photon required for the first allowed (HOMO-LUMO) electronic

    E-Print Network [OSTI]

    Rioux, Frank

    Modeling the -lectrons of Benzene as Particles on a Ring Calculate the wavelength of the photon required for the first allowed (HOMO-LUMO) electronic transition involving the -electrons of benzene. Energy Level Diagram for Benzene's Electrons _______ _______4 h 2 2 m C 2 n = +/- 2 LUMO h 2 2 m C 2

  18. Identification of Adsorbed Phenyl (C6H5) Groups on Metal Surfaces: Electron-Induced Dissociation of Benzene on Au(111)

    E-Print Network [OSTI]

    Ellison, Barney

    of Benzene on Au(111) Denis Syomin, Jooho Kim, and Bruce E. Koel* Department of Chemistry, Uni thermal and electron-induced chemistry of benzene (C6H6) adsorbed on a Au(111) surface. Thermal desorption of benzene occurs in three desorption peaks: monolayer at 239 K, bilayer at 155 K, and multilayer films

  19. The Nature of the Intramolecular Charge Transfer Excited State in p-Pyrrolocyanobenzene (PBN) and Other Derivatives of Benzene Substituted by Electron Donor and Acceptor

    E-Print Network [OSTI]

    Haas, Yehuda

    -Pyrrolocyanobenzene (PBN) and Other Derivatives of Benzene Substituted by Electron Donor and Acceptor Groups Shmuel Zilberg analysis of these compounds, in which benzene is substituted by an electron withdrawing group of benzene and is of a covalent nature. Light emission from this state is due to local excitation

  20. Direct Spectroscopic Observation of Fe(III)-Phenolate Complex Formed From the Reaction of Benzene With Peroxide Species on Fe/ZSM-5 At Room Temperature

    E-Print Network [OSTI]

    Li, Weixue

    Direct Spectroscopic Observation of Fe(III)-Phenolate Complex Formed From the Reaction of BenzeneVed: March 20, 2008 The reaction of benzene with the active oxygen species was studied by UV-visible diffuse as a precursor for phenol resins, fibers, dyestuffs, and medicine. The direct oxidation of benzene to phenol

  1. Alignment of benzene thin films on self-assembled monolayers by surface templating Hanqiu Yuan, K.D. Gibson, Daniel R. Killelea 1

    E-Print Network [OSTI]

    Sibener, Steven

    Alignment of benzene thin films on self-assembled monolayers by surface templating Hanqiu Yuan, K Keywords: Self-assembled monolayers Benzene adsorption Surface templating Vapor-phase deposition of the initial interface. In particular, we have examined benzene growth on gold, alkanethiol and phenoxy

  2. Supplement for "AMS and LC/MS analyses of SOA from the photooxidation of benzene and 1,3,5-trimethylbenzene in

    E-Print Network [OSTI]

    Meskhidze, Nicholas

    1 Supplement for "AMS and LC/MS analyses of SOA from the photooxidation of benzene and 1@nies.go.jp) #12;2 Fig. S1: Time profiles (a) benzene concentration and HROrg and HRNO3 particulate product during the photooxidation of benzene (run 3). #12;3 Fig. S2. Yield curves for SOA formed from

  3. Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

    E-Print Network [OSTI]

    Alavi, Ali

    Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact on benzene, coronene, and graphene from quantum Monte Carlo calculations J. Chem. Phys. 134, 134701 (2011); 10.1063/1.3569134 The water-benzene interaction: Insight from electronic structure theories J. Chem

  4. Charge transfer from TiO2 into adsorbed benzene diazonium compounds Tel-Aviv University, School of Electrical Engineering, Ramat-Aviv 69978, Israel

    E-Print Network [OSTI]

    Shapira, Yoram

    Charge transfer from TiO2 into adsorbed benzene diazonium compounds A. Merson Tel-Aviv University benzene diazonium compounds has been investigated using cyclic voltammetry, x-ray photoelectron that the potential of maximum electron transfer depends strongly on the dipole moment of the benzene compound. Two

  5. (CANCER RESEARCH 53. I02.VI026. March I. 1993] Benzene and Its Phenolic Metabolites Produce Oxidative DNA Damage in HL60

    E-Print Network [OSTI]

    California at Berkeley, University of

    (CANCER RESEARCH 53. I02.VI026. March I. 1993] Benzene and Its Phenolic Metabolites Produce ABSTRACT Benzene, an important industrial chemical, is myelotoxic and leuke- mogenic in humans effects. Here we report the induction of oxida- tive DNA damage by benzene and its phenolic metabolites

  6. Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5 Niels Hansen,*, Till Bruggemann, Alexis T. Bell,*, and Frerich J. Keil

    E-Print Network [OSTI]

    Bell, Alexis T.

    Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5 Niels Hansen,*, Till Bru Benzene alkylation with ethene over zeolite H-ZSM-5 has been investigated using density functional theory with the formation of a stable ethoxide intermediate which subsequently reacts with benzene to form the reaction

  7. Hematotoxicity in Workers Exposed to Low Levels of Benzene Qing Lan1,*, Luoping Zhang2,*, Guilan Li3, Roel Vermeulen1, Rona S. Weinberg4, Mustafa

    E-Print Network [OSTI]

    California at Berkeley, University of

    Hematotoxicity in Workers Exposed to Low Levels of Benzene Qing Lan1,*, Luoping Zhang2,*, Guilan Li for Cancer Research, NCI, NIH, DHHS, Bethesda, MD 20892, USA. Abstract Benzene is known to have toxic effects million (ppm) remains uncertain. In a study of 250 workers exposed to benzene, white blood cell

  8. Mesomorphic properties and molecular structure. II. Structure of the smectic A phase in the 4-propionyl-4' -n-alkanoyloxy-azo-benzene series

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    -propionyl-4' -n-alkanoyloxy-azo-benzene series G. Albertini (*), E. Fanelli (**), D. Guillon (***), S dilatométrie et par diffraction des rayons X. La comparaison avec les données de la série 4-acetyl-4'-n-alkanoyloxy-azo-benzene-alka- noyloxy-azo-benzene series have been obtained by using dilatometry and X-ray diffraction techniques

  9. Measurements of OH and HO2 concentrations during the MCMA-2006 field campaign - Part 2: Model comparison and radical budget

    E-Print Network [OSTI]

    2009-01-01

    speciation vs. C2-benzene Styrene Measured Sum xylenesethylbenzene, ben- zaldehyde, styrene) were measured by aToluene, C2-benzene, styrene, isoprene, monoterpenes, DMS,

  10. Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems

    E-Print Network [OSTI]

    Zheng, L.

    2011-01-01

    1980). Mole fraction of organics in CO2 60 C o benzene+CO2,1980). Mole fraction of organics in CO2 100 C phenol+CO2,o VP CO2 Vapor pressure (bar) VP C6H6 0 Mole fraction of CO

  11. Biofiltration control of VOC and air toxic emissions: n-Butane and benzene

    SciTech Connect (OSTI)

    Allen, E.R.

    1996-12-31

    n-Butane and benzene vapors are routinely observed in urban atmospheres. Their presence in urban airsheds is of concern because of their ozone production potential as volatile organic compounds (VOCs) and/or potential toxicity. Also, these saturated hydrocarbons are representative of airborne aliphatic and aromatic compounds. Separate laboratory studies have been conducted on the biological elimination of n-butane (n-C{sub 4}H{sub 10}) and benzene (C{sub 6}H{sub 6}) from airstreams using treated compost biofilters. The removal efficiencies were found to exceed 90% for a conditioned biofilter medium and pollutant low concentrations (< 25 ppm) and zeroth order kinetics at higher concentrations (> 100 ppm), whereas benzene vapor elimination followed zeroth order kinetics at concentrations up to 200 ppm. The maximum n-butane and benzene elimination capacities observed for the compost biofilters and conditions employed were 25 and 70 g pollutant m{sup -3} h{sup -1}, respectively. 13 refs., 6 figs., 2 tabs.

  12. Formation of the diphenyl molecule in the crossed beam reaction of phenyl radicals with benzene

    SciTech Connect (OSTI)

    Zhang Fangtong; Gu Xibin; Kaiser, Ralf I.

    2008-02-28

    The chemical dynamics to form the D5-diphenyl molecule, C{sub 6}H{sub 5}C{sub 6}D{sub 5}, via the neutral-neutral reaction of phenyl radicals (C{sub 6}H{sub 5}) with D6-benzene (C{sub 6}D{sub 6}), was investigated in a crossed molecular beams experiment at a collision energy of 185 kJ mol{sup -1}. The laboratory angular distribution and time-of-flight spectra of the C{sub 6}H{sub 5}C{sub 6}D{sub 5} product were recorded at mass to charge m/z of 159. Forward-convolution fitting of our data reveals that the reaction dynamics are governed by an initial addition of the phenyl radical to the {pi} electron density of the D6-benzene molecule yielding a short-lived C{sub 6}H{sub 5}C{sub 6}D{sub 6} collision complex. The latter undergoes atomic deuterium elimination via a tight exit transition state located about 30 kJ mol{sup -1} above the separated reactants; the overall reaction to form D5-diphenyl from phenyl and D6-benzene was found to be weakly exoergic. The explicit identification of the D5-biphenyl molecules suggests that in high temperature combustion flames, a diphenyl molecule can be formed via a single collision event between a phenyl radical and a benzene molecule.

  13. Antiferromagnetic Exchange Interaction between Electrons on Degenerate LUMOs in Benzene Dianion

    E-Print Network [OSTI]

    Matsuura, Hiroyasu; Fukuyama, Hidetoshi

    2012-01-01

    We discuss the ground state of Benzene dianion (Bz$^{2-}$) on the basis of the numerical diagonalization method of an effective model of $\\pi$ orbitals. It is found that the ground state can be the spin singlet state, and the exchange coupling between LUMOs can be antiferromagnetic.

  14. A complex chemical kinetic mechanism for the oxidation of gasoline surrogate fuels: n heptane, iso octane and toluene - Mechanism development and validation

    E-Print Network [OSTI]

    Da Cruz, A Pires; Anderlohr, Jörg; Bounaceur, Roda; Battin-Leclerc, Frédérique

    2009-01-01

    The development and validation against experimental results of a new gasoline surrogate complex kinetic mechanism is presented in this paper. The surrogate fuel is a ternary mixture of n heptane, iso octane and toluene. The full three components mechanism is based on existing n heptane/iso octane (gasoline PRF) and toluene mechanisms which were modified and coupled for the purpose of this work. Mechanism results are compared against available experimental data from the literature. Simulations with the PRF plus toluene mechanism show that its behavior is in agreement with experimental results for most of the tested settings. These include a wide variety of thermodynamic conditions and fuel proportions in experimental configurations such as HCCI engine experiments, rapid compression machines, a shock tube and a jet stirred reactor.

  15. Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts

    SciTech Connect (OSTI)

    Mei, Donghai; Lebarbier, Vanessa MC; Rousseau, Roger J.; Glezakou, Vassiliki Alexandra; Albrecht, Karl O.; Kovarik, Libor; Flake, Matthew D.; Dagle, Robert A.

    2013-06-01

    In a combined experimental and first-principles density functional theory (DFT) study, benzene steam reforming (BSR) over MgAl2O4 supported Rh and Ir catalysts was investigated. Experimentally, it has been found that both highly dispersed Rh and Ir clusters (1-2 nm) on the MgAl2O4 spinel support are stable during the BSR in the temperature range of 700-850?C. Compared to the Ir/MgAl2O4 catalyst, the Rh/MgAl2O4 catalyst is more active with higher benzene turnover frequency and conversion. At typical steam conditions with the steam-to-carbon ratio > 12, the benzene conversion is only a weak function of the H2O concentration in the feed. This suggests that the initial benzene decomposition step rather than the benzene adsorption is most likely the rate-determined step in BSR over supported Rh and Ir catalysts. In order to understand the differences between the two catalysts, we followed with a comparative DFT study of initial benzene decomposition pathways over two representative model systems for each supported metal (Rh and Ir) catalysts. A periodic terrace (111) surface and an amorphous 50-atom metal cluster with a diameter of 1.0 nm were used to represent the two supported model catalysts under low and high dispersion conditions. Our DFT results show that the decreasing catalyst particle size enhances the benzene decomposition on supported Rh catalysts by lowering both C-C and C-H bond scission. The activation barriers of the C-C and the C-H bond scission decrease from 1.60 and 1.61 eV on the Rh(111) surface to 1.34 and 1.26 eV on the Rh50 cluster. For supported Ir catalysts, the decreasing particle size only affects the C-C scission. The activation barrier of the C-C scission of benzene decreases from 1.60 eV on the Ir(111) surface to 1.35 eV on the Ir50 cluster while the barriers of the C-H scission are practically the same. The experimentally measured higher BSR activity on the supported highly dispersed Rh catalyst can be rationalized by the thermodynamic limitation for the very first C-C bond scission of benzene on the small Ir50 catalyst. The C-C bond scission of benzene on the small Ir50 catalyst is highly endothermic although the barrier is competitive with the barriers of both the C-C and the C-H bond-breakings on the small Rh50 catalyst. The calculations also imply that, for the supported Rh catalysts the C-C and C-H bond scissions are competitive, independently of the Rh cluster sizes. After the initial dissociation step via either the C-C or the C-H bond scission, the C-H bond breaking seems to be more favorable rather than the C-C bond breaking on the larger Rh terrace surface. This work was financially supported by the United States Department of Energy’s Office of Biomass Program’s. Computing time was granted by a user project at the Molecular Science Computing Facility in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory.

  16. Products of the Benzene + O(3P) Reaction

    SciTech Connect (OSTI)

    Taatjes, Craig A.; Osborn, David L.; Selby, Talitha M.; Meloni, Giovanni; Trevitt, Adam J.; Epifanovsky, Evgeny; Krylov, Anna I.; Sirjean, Baptiste; Dames, Enoch; Wang, Hai

    2010-03-11

    The gas-phase reaction of benzene with O(3P) is of considerable interest for modeling of aromatic oxidation, and also because there exist fundamental questions concerning the prominence of intersystem crossing in the reaction. While its overall rate constant has been studied extensively, there are still significant uncertainties in the product distribution. The reaction proceeds mainly through the addition of the O atom to benzene, forming an initial triplet diradical adduct, which can either dissociate to form the phenoxy radical and H atom or undergo intersystem crossing onto a singlet surface, followed by a multiplicity of internal isomerizations, leading to several possible reaction products. In this work, we examined the product branching ratios of the reaction between benzene and O(3P) over the temperature range 300-1000 K and pressure range 1-10 Torr. The reactions were initiated by pulsed-laser photolysis of NO2 in the presence of benzene and helium buffer in a slow-flow reactor, and reaction products were identified by using the multiplexed chemical kinetics photoionization mass spectrometer operating at the Advanced Light Source (ALS) of Lawrence Berkeley National Laboratory. Phenol and phenoxy radical were detected and quantified. Cyclopentadiene and cyclopentadienyl radical were directly identified for the first time. Finally, ab initio calculations and master equation/RRKM modeling were used to reproduce the experimental branching ratios, yielding pressure-dependent rate expressions for the reaction channels, including phenoxy + H, phenol, cyclopentadiene + CO, which are proposed for kinetic modeling of benzene oxidation.

  17. On the role of delocalization in benzene: Theoretical and experimental investigation of the effects of strained ring fusion

    SciTech Connect (OSTI)

    Faust, R.

    1993-04-01

    When an important compound`s discovery dates back as far as 1825, one would imagine that every facet of its chemical and physical properties has been illuminated in the meantime. Benzene, however, has not ceased to challenge the chemist`s notion of structure and bonding since its first isolation by Michael Faraday. This report is divided into the following six chapters: 1. Aromaticity -- Criteria, manifestations, structural limitations; 2. The role of delocalization in benzene; 3. The thermochemical properties of benzocyclobutadienologs; 4. Ab initio study of benzenes fused to four-membered rings; 5. Non-planar polycyclic aromatic hydrocarbons; and 6. Experimental details and input decks. 210 Refs.

  18. Gas sensing mechanisms in chemiresistive metal phthalocyanine nanofilms

    E-Print Network [OSTI]

    Bohrer, Forest I.

    2008-01-01

    and aromatic compounds (hexane, benzene, and toluene), 28-29 polar 30 and protic 31 solvents (acetonitrile, THF, methanol, and

  19. Sources of air pollution in a region of oil and gas exploration downwind of a large city

    E-Print Network [OSTI]

    2015-01-01

    alkanes such as ethane and propane (Buzcu and Fraser, 2006;ppb. Statistics Ethane Propane Toluene Benzene C 8 aromatics

  20. Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems

    SciTech Connect (OSTI)

    Zheng, L.; Spycher, N.; Xu, T.; Apps, J.; Kharaka, Y.; Birkholzer, J.T.

    2010-11-05

    In this study, reactive transport simulations were used to assess the mobilization and transport of organics with supercritical CO{sub 2} (SCC), and the co-injection and transport of H{sub 2}S with SCC. These processes were evaluated at conditions of typical storage reservoirs, and for cases of hypothetical leakage from a reservoir to an overlying shallower fresh water aquifer. Modeling capabilities were developed to allow the simulation of multiphase flow and transport of H{sub 2}O, CO{sub 2}, H{sub 2}S, as well as specific organic compounds (benzene), coupled with multicomponent geochemical reaction and transport. This included the development of a new simulator, TMVOC-REACT, starting from existing modules of the TOUGH2 family of codes. This work also included an extensive literature review, calculation, and testing of phase-partitioning properties for mixtures of the phases considered. The reactive transport simulations presented in this report are primarily intended to illustrate the capabilities of the new simulator. They are also intended to help evaluate and understand various processes at play, in a more qualitative than quantitative manner, and only for hypothetical scenarios. Therefore, model results are not intended as realistic assessments of groundwater quality changes for specific locations, and they certainly do not provide an exhaustive evaluation of all possible site conditions, especially given the large variability and uncertainty in hydrogeologic and geochemical parameter input into simulations. The first step in evaluating the potential mobilization and transport of organics was the identification of compounds likely to be present in deep storage formations, and likely to negatively impact freshwater aquifers if mobilized by SCC. On the basis of a literature review related to the occurrence of these organic compounds, their solubility in water and SCC, and their toxicity (as reflected by their maximum contaminant levels MCL), benzene was selected as a key compound for inclusion into numerical simulations. Note that considering additional organic compounds and/or mixtures of such compounds in the simulations was beyond the scope of this study, because of the effort required to research, calculate, and validate the phase-partitioning data necessary for simulations. The injection of CO{sub 2} into a deep saline aquifer was simulated, followed by modeling the leaching of benzene by SCC and transport of benzene to an overlying aquifer along a hypothetical leakage pathway. One- and two-dimensional models were set up for this purpose. The target storage formation was assumed to initially contain about 10{sup -4} ppm benzene. Model results indicate that: (1) SCC efficiently extracts benzene from the storage formation. (2) Assuming equilibrium, the content of benzene in SCC is roportional to the concentration of benzene in the aqueous and solid phases. (3) Benzene may co-migrate with CO{sub 2} into overlying aquifers if a leakage pathway is present. Because the aqueous solubility of benzene in contact with CO{sub 2} is lower than the aqueous solubility of CO{sub 2}, benzene is actually enriched in the CO{sub 2} phase as the plume advances. (4) For the case studied here, the resulting aqueous benzene concentration in the overlying aquifer is on the same order of magnitude as the initial concentration in the storage formation. This generic modeling study illustrates, in a semi-quantitative manner, the possible mobilization of benzene by SCC. The extent to which the mobilization of this organic compound evolves temporally and spatially depends on a large number of controlling parameters and is largely site specific. Therefore, for more 'truly' predictive work, further sensitivity studies should be conducted, and further modeling should be integrated with site-specific laboratory and/or field experimental data. The co-injection of H{sub 2}S with CO{sub 2} into a deep saline aquifer was also simulated. In addition, the model considered leakage of the supercritical CO{sub 2}+H{sub 2}S mixture along a preferential p

  1. Comparing the effects of various fuel alcohols on the natural attenuation of Benzene Plumes using a general substrate interaction model

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    a b s t r a c t Article history: Received 30 October 2009 Received in revised form 26 January 2010, which requires special handling of ethanol and dedicated pipelines [U.S. DOE, 2009b]. Benzene

  2. Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

    E-Print Network [OSTI]

    T. Thonhauser; Aaron Puzder; David C. Langreth

    2005-09-15

    We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene dimer and several other systems with promising results. The interaction energy as a function of monomer distance was calculated for four different substituents in a sandwich and two T-shaped configurations. In addition, we considered two methods for dealing with exchange, namely using the revPBE generalized gradient functional as well as full Hartree-Fock. Our results are compared with other methods, such as Moller-Plesset and coupled-cluster calculations, thereby establishing the usefulness of our approach. Since our density-functional based method is considerably faster than other standard methods, it provides a computational inexpensive alternative, which is of particular interest for larger systems where standard calculations are too expensive or infeasible.

  3. Adsorption of Benzene on a Mo(112)-c(2 2)-[SiO4] Surface M. S. Chen, A. K. Santra, and D. W. Goodman*

    E-Print Network [OSTI]

    Goodman, Wayne

    Adsorption of Benzene on a Mo(112)-c(2 × 2)-[SiO4] Surface M. S. Chen, A. K. Santra, and D. W-3012 ReceiVed: May 21, 2004; In Final Form: August 13, 2004 The orientation and growth of benzene). Benzene on the c(2 × 2)-[SiO4] surface is bound with its molecular plane parallel to the surface plane

  4. Benzene under high pressure: A story of molecular crystals transforming to saturated networks, with a possible intermediate metallic phase

    SciTech Connect (OSTI)

    Wen, Xiao-Dong; Hoffmann, Roald; Ashcroft, N. W.

    2011-01-01

    In a theoretical study, benzene is compressed up to 300 GPa. The transformations found between molecular phases generally match the experimental findings in the moderate pressure regime (<20 GPa): phase I (Pbca) is found to be stable up to 4 GPa, while phase II (P43212) is preferred in a narrow pressure range of 4–7 GPa. Phase III (P21/c) is at lowest enthalpy at higher pressures. Above 50 GPa, phase V (P21 at 0 GPa; P21/c at high pressure) comes into play, slightly more stable than phase III in the range of 50–80 GP, but unstable to rearrangement to a saturated, four-coordinate (at C), one-dimensional polymer. Actually, throughout the entire pressure range, crystals of graphane possess lower enthalpy than molecular benzene structures; a simple thermochemical argument is given for why this is so. In several of the benzene phases there nevertheless are substantial barriers to rearranging the molecules to a saturated polymer, especially at low temperatures. Even at room temperature these barriers should allow one to study the effect of pressure on the metastable molecular phases. Molecular phase III (P21/c) is one such; it remains metastable to higher pressures up to ~200 GPa, at which point it too rearranges spontaneously to a saturated, tetracoordinate CH polymer. At 300 K the isomerization transition occurs at a lower pressure. Nevertheless, there may be a narrow region of pressure, between P = 180 and 200 GPa, where one could find a metallic, molecular benzene state. We explore several lower dimensional models for such a metallic benzene. We also probe the possible first steps in a localized, nucleated benzene polymerization by studying the dimerization of benzene molecules. Several new (C6H6)2 dimers are predicted.

  5. The benzene metabolite trans,trans-muconaldehyde blocks gap junction intercellular communication by cross-linking connexin43

    SciTech Connect (OSTI)

    Rivedal, Edgar Leithe, Edward

    2008-11-01

    Benzene is used at large volumes in many different human activities. Hematotoxicity and cancer-causation as a result of benzene exposure was recognized many years ago, but the mechanisms involved remain unclear. Aberrant regulation of gap junction intercellular communication (GJIC) has been linked to both cancer induction and interference with normal hematopoietic development. We have previously suggested that inhibition of GJIC may play a role in benzene toxicity since benzene metabolites were found to block GJIC, the ring-opened trans,trans-muconaldehyde (MUC) being the most potent metabolite. In the present work we have studied the molecular mechanisms underlying the MUC-induced inhibition of gap junctional communication. We show that MUC induces cross-linking of the gap junction protein connexin43 and that this is likely to be responsible for the induced inhibition of GJIC, as well as the loss of connexin43 observed in Western blots. We also show that glutaraldehyde possesses similar effects as MUC, and we compare the effects to that of formaldehyde. The fact that glutaraldehyde and formaldehyde have been associated with induction of leukemia as well as disturbance of hematopoiesis, strengthens the possible link between the effect of MUC on gap junctions, and the toxic effects of benzene.

  6. Global comparison of VOC and CO observations in urban areas Erika von Schneidemesser a

    E-Print Network [OSTI]

    sources, such as industry and LPG-related sources in non- Annex I countries. Yearly benzene to ethyne of air quality. Certain VOCs are very reactive in the atmosphere (e.g., xylenes and benzene compounds

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

    SciTech Connect (OSTI)

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

    1990-02-01

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

  8. Structural Relaxation and Mode Coupling in a Simple Liquid: Depolarized Light Scattering in Benzene

    E-Print Network [OSTI]

    Sabine Wiebel; Joachim Wuttke

    2002-04-18

    We have measured depolarized light scattering in liquid benzene over the whole accessible temperature range and over four decades in frequency. Between 40 and 180 GHz we find a susceptibility peak due to structural relaxation. This peak shows stretching and time-temperature scaling as known from $\\alpha$ relaxation in glass-forming materials. A simple mode-coupling model provides consistent fits of the entire data set. We conclude that structural relaxation in simple liquids and $\\alpha$ relaxation in glass-forming materials are physically the same. A deeper understanding of simple liquids is reached by applying concepts that were originally developed in the context of glass-transition research.

  9. Photocatalytic degradation of gaseous toluene over TiO{sub 2}-SiO{sub 2} composite nanotubes synthesized by sol-gel with template technique

    SciTech Connect (OSTI)

    Zou, Xuejun [State Key Laboratory of Fine Chemical and Key Laboratory of Industrial Ecology and Environmental Engineering, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian, 116024 (China)] [State Key Laboratory of Fine Chemical and Key Laboratory of Industrial Ecology and Environmental Engineering, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian, 116024 (China); Li, Xinyong, E-mail: xyli@dlut.edu.cn [State Key Laboratory of Fine Chemical and Key Laboratory of Industrial Ecology and Environmental Engineering, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian, 116024 (China) [State Key Laboratory of Fine Chemical and Key Laboratory of Industrial Ecology and Environmental Engineering, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian, 116024 (China); Department of Chemical Engineering, Curtin University, Perth, WA 6845 (Australia); Qu, Zhenping; Zhao, Qidong; Shi, Yong; Chen, Yongying [State Key Laboratory of Fine Chemical and Key Laboratory of Industrial Ecology and Environmental Engineering, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian, 116024 (China)] [State Key Laboratory of Fine Chemical and Key Laboratory of Industrial Ecology and Environmental Engineering, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian, 116024 (China); Tade, Moses [Department of Chemical Engineering, Curtin University, Perth, WA 6845 (Australia)] [Department of Chemical Engineering, Curtin University, Perth, WA 6845 (Australia); Liu, Shaomin, E-mail: shaomin.liu@curtin.edu.au [Department of Chemical Engineering, Curtin University, Perth, WA 6845 (Australia)] [Department of Chemical Engineering, Curtin University, Perth, WA 6845 (Australia)

    2012-02-15

    Graphical abstract: TiO{sub 2}-SiO{sub 2} nanotubes (b) were fabricated by sol-gel method using ZnO nanowires (a) as template. Highlights: Black-Right-Pointing-Pointer A simple method to prepare TiO{sub 2}-SiO{sub 2} nanotubes for photocatalytic toluene removal. Black-Right-Pointing-Pointer The TiO{sub 2}-SiO{sub 2} nanotubes have a small blue shift and higher absorption intensity. Black-Right-Pointing-Pointer The TiO{sub 2}-SiO{sub 2} nanotubes have an enhanced photoactivity in degrading gaseous toluene. -- Abstract: TiO{sub 2}-SiO{sub 2} composite nanotubes were successfully synthesized by a facile sol-gel technique utilizing ZnO nanowires as template. The nanotubes were well characterized by transmission electron microscopy, X-ray photoelectron spectroscopy, X-ray diffraction, Fourier transform infrared spectroscopy, N{sub 2} adsorption-desorption analysis and UV-vis diffuse reflectance spectroscopy. The nanotubular TiO{sub 2}-SiO{sub 2} composite photocatalysts showed diameter of 300-325 nm, fine mesoporous structure and high specific surface area. The results indicated that the degradation efficiency of gaseous toluene could get 65% after 4 h reaction using the TiO{sub 2}-SiO{sub 2} composite as the photocatalyst under UV light illumination, which was higher than that of P25.

  10. JV Task 86 - Identifying the Source of Benzene in Indoor Air Using Different Compound Classes from TO-15 Data

    SciTech Connect (OSTI)

    Steven B. Hawthorne

    2007-04-15

    Volatile organic compound (VOC) data that had already been collected using EPA method TO-15 at four different sites under regulatory scrutiny (a school, strip mall, apartment complex, and business/residential neighborhood) were evaluated to determine whether the source of indoor air benzene was outdoor air or vapor intrusion from contaminated soil. Both the use of tracer organics characteristic of different sources and principal component statistical analysis demonstrated that the source of indoor air at virtually all indoor sampling locations was a result of outdoor air, and not contaminated soil in and near the indoor air-sampling locations. These results show that proposed remediation activities to remove benzene-contaminated soil are highly unlikely to reduce indoor air benzene concentrations. A manuscript describing these results is presently being prepared for submission to a peer-reviewed journal.

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

    SciTech Connect (OSTI)

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

    2011-01-15

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

  12. Adsorption, Desorption, and Dissociation of Benzene on TiO2(110) and Pd/TiO2(110)

    SciTech Connect (OSTI)

    Zhou, Jing; Dag, Sefa; Senanayake, Sanjaya D; Hathorn, Bryan C; Kalinin, Sergei V; Meunier, Vincent; Mullins, David R; Overbury, Steven {Steve} H; Baddorf, Arthur P

    2006-01-01

    Adsorption and reaction of benzene molecules on clean TiO{sub 2}(110) and on TiO{sub 2}(110) with deposited Pd nanoparticles are investigated using a combination of scanning tunneling microscopy (STM), temperature-programmed desorption, and first-principles calculations. Above {approx}50 K, the one-dimensional motion of benzene between bridging oxygen rows is shown to be too fast for STM imaging. At 40 K benzene molecules form chains on top of titanium rows, with calculations indicating every other benzene is rotated 30{sup o}. Both experimental and theoretical studies find no dissociative reactivity of benzene on the clean TiO{sub 2}(110) surface, due to little hybridization between TiO{sub 2} and benzene electronic states. After deposition of Pd nanoparticles, molecular benzene is observed with STM both on the substrate and adjacent to metallic particles. Upon heating to 800 K, benzene fully breaks down into its atomic constituents in a multistep decomposition process.

  13. Phase Behaviour of Carbon Dioxide + Benzene + Water Ternary Mixtures at High Pressures and Temperatures up to 300 MPa and 600 K

    E-Print Network [OSTI]

    1 Phase Behaviour of Carbon Dioxide + Benzene + Water Ternary Mixtures at High Pressures for the phase coexistence of carbon dioxide + benzene + water ternary mixtures. Phase coexistence was observed exceptions are the systematic studies6-9 of ternary mixtures containing carbon dioxide with large alkanes

  14. CH-{\\pi} interaction-induced deep orbital deformation in a benzene-methane weak binding system

    E-Print Network [OSTI]

    Li, Jianfu

    2015-01-01

    The nonbonding interaction between benzene and methane, called CH-{\\pi} interaction, plays an important role in physical, chemical, and biological fields. CH-{\\pi} interaction can decrease the system total energy and promote the formation of special geometric configurations. This work investigates systemically the orbital distribution and composition of the benzene-methane complex for the first time using ab initio calculation based on different methods and basis sets. Surprisingly, we find strong deformation in HOMO-4 and LUMO+2 induced by CH-{\\pi} interaction, extending the general view that nonbonding interaction does not cause orbital change of molecules.

  15. Adsorption and Electronic States of Benzene on Ordered MgO and Al2O3 Thin Films S. C. Street, Q. Guo, C. Xu, and D. W. Goodman*

    E-Print Network [OSTI]

    Goodman, Wayne

    Adsorption and Electronic States of Benzene on Ordered MgO and Al2O3 Thin Films S. C. Street, Q structure of benzene (C6H6) on thin film MgO(100)/Mo(100) and highly ordered Al2O3/Mo(110) substrates have, upright (end-on) adsorption of benzene on the monolayer-covered surface. Large exposures of benzene yield

  16. Hanna, A., J. Vukovich, S. Arunachalam, D. Loughlin, H.C. Frey, J. Touma, J. Irwin, and V. Isakov, "Assessment of Uncertainty in Benzene Concentration Estimates in the Houston, TX, Area," Proceedings, Annual Meeting of the Air &

    E-Print Network [OSTI]

    Frey, H. Christopher

    , "Assessment of Uncertainty in Benzene Concentration Estimates in the Houston, TX, Area," Proceedings, Annual & Waste Management Association, Pittsburgh, PA, June 2004 1 Assessment of Uncertainty in Benzene for a particular urban area. We present the results of a case study involving benzene emissions in the Houston area

  17. Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Mller-Plesset Perturbation

    E-Print Network [OSTI]

    Sussman, Joel L.

    Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density theoretical investigation of the tetramethylammonium(TMA)-benzene and TMA-pyrrole complexes has been performed density in the 5 6 aromatic system of pyrrole is larger than that in the 6 6 system of benzene

  18. Changes in the peripheral blood transcriptome associated with occupational benzene exposure identified by cross-comparison on two microarray platforms

    SciTech Connect (OSTI)

    McHale, Cliona M.; Zhang, Luoping; Lan, Qing; Li, Guilan; Hubbard, Alan E.; Forrest, Matthew S.; Vermeulen, Roel; Chen, Jinsong; Shen, Min; Rappaport, Stephen M.; Yin, Songnian; Smith, Martyn T.; Rothman, Nathaniel

    2009-03-01

    Benzene is an established cause of leukemia and a possible cause of lymphoma in humans but the molecular pathways underlying this remain largely undetermined. This study sought to determine if the use of two different microarray platforms could identify robust global gene expression and pathway changes associated with occupational benzene exposure in the peripheral blood mononuclear cell (PBMC) gene expression of a population of shoe-factory workers with well-characterized occupational exposures to benzene. Microarray data was analyzed by a robust t-test using a Quantile Transformation (QT) approach. Differential expression of 2692 genes using the Affymetrix platform and 1828 genes using the Illumina platform was found. While the overall concordance in genes identified as significantly associated with benzene exposure between the two platforms was 26% (475 genes), the most significant genes identified by either array were more likely to be ranked as significant by the other platform (Illumina = 64%, Affymetrix = 58%). Expression ratios were similar among the concordant genes (mean difference in expression ratio = 0.04, standard deviation = 0.17). Four genes (CXCL16, ZNF331, JUN and PF4), which we previously identified by microarray and confirmed by real-time PCR, were identified by both platforms in the current study and were among the top 100 genes. Gene Ontology analysis showed over representation of genes involved in apoptosis among the concordant genes while Ingenuity{reg_sign} Pathway Analysis (IPA) identified pathways related to lipid metabolism. Using a two-platform approach allows for robust changes in the PBMC transcriptome of benzene-exposed individuals to be identified.

  19. Some new progress on the light absorption properties of linear alkyl benzene solvent

    E-Print Network [OSTI]

    Guang-You Yu; De-Wen Cao; Ai-Zhong Huang; Lei Yu; Chang-Wei Loh; Wen-Wen Wang; Zhi-Qiang Qian; Hai-Bo Yang; Huang Huang; Zong-Qiang Xu; Xue-Yuan Zhu; Bin Xu; Ming Qi

    2015-04-22

    Linear alkyl benzene (LAB) will be used as the solvent of a liquid scintillator mixture for the JUNO antineutrino experiment in the near future. Its light absorption property should therefore be understood prior to its effective use in the experiment. Attenuation length measurements at a light wavelength of 430 nm have been performed on samples of LAB prepared for the purpose of the JUNO experiment. Inorganic impurities in LAB have also been studied for their possibilities of light absorption in our wavelength of interest. In view of a tentative plan by the JUNO collaboration to utilize neutron capture with hydrogen in the detector, we have also presented in this work, a study on the carbon-hydrogen ratio and the relationship thereof with the attenuation length of the samples.

  20. Some new progress on the light absorption properties of linear alkyl benzene solvent

    E-Print Network [OSTI]

    Yu, Guang-You; Huang, Ai-Zhong; Yu, Lei; Loh, Chang-Wei; Wang, Wen-Wen; Qian, Zhi-Qiang; Yang, Hai-Bo; Huang, Huang; Xu, Zong-Qiang; Zhu, Xue-Yuan; Xu, Bin; Qi, Ming

    2015-01-01

    Linear alkyl benzene (LAB) will be used as the solvent of a liquid scintillator mixture for the JUNO antineutrino experiment in the near future. Its light absorption property should therefore be understood prior to its effective use in the experiment. Attenuation length measurements at a light wavelength of 430 nm have been performed on samples of LAB prepared for the purpose of the JUNO experiment. Inorganic impurities in LAB have also been studied for their possibilities of light absorption in our wavelength of interest. In view of a tentative plan by the JUNO collaboration to utilize neutron capture with hydrogen in the detector, we have also presented in this work, a study on the carbon-hydrogen ratio and the relationship thereof with the attenuation length of the samples.

  1. Thermodynamic Features of Benzene-1,2-Diphosphonic Acid Complexes with Several Metal Ions

    SciTech Connect (OSTI)

    Syouhei Nishihama; Ryan P. Witty; Leigh R Martin; Kenneth L. Nash

    2013-08-01

    Among his many contributions to the advancement of f-element chemistry and separation science, Professor Gregory R. Choppin’s research group completed numerous investigations featuring the application of distribution techniques to the determination of metal complexation equilibrium quotients. Most of these studies focused on the chemistry of lanthanide and actinide complexes. In keeping with that tradition, this report discusses the complex formation equilibrium constants for complexes of trivalent europium (Eu3+) with benzene-1,2-diphosphonic acid (H4BzDP) determined using solvent extraction distribution experiments in 0.2 M (Na,H)ClO4 media in the temperature range of 5 – 45 degrees C. Protonation constants for HnBzDP4-n and stoichiometry and stability of BzDP4- complexes with Zn2+, Ni2+, and Cu2+ have also been determined using potentiometric titration (at I = 0.1 M) and 31P NMR spectroscopy. Heats of protonation of HnBzDPn-4 species have been determined by titration calorimetry. From the temperature dependence of the complex Eu3+-HnBzDPn-4 equilibrium constant, a composite enthalpy (?H = -15.1 (+/-1.0) kJ mol-1) of complexation has been computed. Comparing these thermodynamic parameters with literature reports on other diphosphonic acids and structurally similar carboxylic acids indicates that exothermic heats of complexation are unique to the Eu-BzDP system. Comparisons with thermodynamic data from the literature indicate that the fixed geometry imposed by the benzene ring enhances complex stability.

  2. Photocatalytic degradation of gaseous toluene over hollow “spindle-like” ?-Fe{sub 2}O{sub 3} loaded with Ag

    SciTech Connect (OSTI)

    Li, Hong [State Key Laboratory of Fine Chemical, Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China) [State Key Laboratory of Fine Chemical, Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China); Department of Basic, Dalian Naval Academy, Dalian 116018 (China); Zhao, Qidong [State Key Laboratory of Fine Chemical, Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China)] [State Key Laboratory of Fine Chemical, Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China); Li, Xinyong, E-mail: xyli@dlut.edu.cn [State Key Laboratory of Fine Chemical, Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China) [State Key Laboratory of Fine Chemical, Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China); Department of Chemical Engineering, Curtin University, Perth, WA 6845 (Australia); Shi, Yong [State Key Laboratory of Fine Chemical, Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China)] [State Key Laboratory of Fine Chemical, Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China); Zhu, Zhengru [Research Center of Hydrology and Engineering, Academy of City and Environment, Liaoning Normal University, Dalian 116029 (China)] [Research Center of Hydrology and Engineering, Academy of City and Environment, Liaoning Normal University, Dalian 116029 (China); Tade, Moses [Department of Chemical Engineering, Curtin University, Perth, WA 6845 (Australia)] [Department of Chemical Engineering, Curtin University, Perth, WA 6845 (Australia); Liu, Shaomin, E-mail: shaomin.liu@curtin.edu.au [Department of Chemical Engineering, Curtin University, Perth, WA 6845 (Australia)] [Department of Chemical Engineering, Curtin University, Perth, WA 6845 (Australia)

    2012-06-15

    Highlights: ? Hollow ?-Fe{sub 2}O{sub 3} spindle-shaped microparticles were prepared for Ag support. ? The hollow ?-Fe{sub 2}O{sub 3} and Ag/?-Fe{sub 2}O{sub 3} materials were used to degrade gaseous toluene. ? Complete degradation of toluene occurred on the Ag/?-Fe{sub 2}O{sub 3} surface. -- Abstract: In this work, hollow “spindle-like” ?-Fe{sub 2}O{sub 3} nanoparticles were synthesized by a hydrothermal route. The Ag/?-Fe{sub 2}O{sub 3} catalyst was prepared based on the spindle-shaped ?-Fe{sub 2}O{sub 3} with CTAB as the surfactant, which showed excellent photoelectric property and photocatalytic activity. The structural properties of these samples were systematically investigated by X-ray powder diffraction, scanning electronic microscopy, transmission electronic microscopy, energy-dispersive X-ray spectra, and UV–Vis diffuse reflectance spectroscopy techniques. The photo-induced charge separation in the samples was demonstrated by surface photovoltage measurement. The photocatalytic performances of the Ag/?-Fe{sub 2}O{sub 3} and ?-Fe{sub 2}O{sub 3} samples were comparatively studied in the degradation of toluene under xenon lamp irradiation by in situ FTIR spectroscopy. Benzaldehyde and benzoic acid species could be observed on the ?-Fe{sub 2}O{sub 3} surface rather than Ag/?-Fe{sub 2}O{sub 3} surface. The results indicate that the Ag/?-Fe{sub 2}O{sub 3} sample exhibited higher photocatalytic efficiency.

  3. Ex 7.6(a) The vapor pressure of benzene is 400 Torr at 60.6C, but it fell to 386 Torr when 19.0 g of an involatile organic compound was dissolved in 500 g of benzene. Calculate the

    E-Print Network [OSTI]

    Findley, Gary L.

    Ex 7.6(a) The vapor pressure of benzene is 400 Torr at 60.6°C, but it fell to 386 Torr when 19.0 g of an involatile organic compound was dissolved in 500 g of benzene. Calculate the molar mass of the involatile

  4. Catalytic Fast Pyrolysis for the Production of the Hydrocarbon Biofuels

    SciTech Connect (OSTI)

    Nimlos, M. R.; Robichaud, D. J.; Mukaratate, C.; Donohoe, B. S.; Iisa, K.

    2013-01-01

    Catalytic fast pyrolysis is a promising technique for conversion of biomass into hydrocarbons for use as transportation fuels. For over 30 years this process has been studied and it has been demonstrated that oils can be produced with high concentrations of hydrocarbons and low levels of oxygen. However, the yields from this type of conversion are typically low and the catalysts, which are often zeolites, are quickly deactivated through coking. In addition, the hydrocarbons produced are primarily aromatic molecules (benzene, toluene, xylene) that not desirable for petroleum refineries and are not well suited for diesel or jet engines. The goals of our research are to develop new multifunction catalysts for the production of gasoline, diesel and jet fuel range molecules and to improve process conditions for higher yields and low coking rates. We are investigating filtration and the use of hydrogen donor molecules to improve catalyst performance.

  5. Eielson Air Force Base Operable Unit 2 baseline risk assessment

    SciTech Connect (OSTI)

    Lewis, R.E.; Jarvis, T.T.; Jarvis, M.R.; Whelan, G.

    1994-10-01

    Operable Unit 2 at Eielson Air Force Base (AFB) near Fairbanks, is one of several operable units characterized by petroleum, oil, and lubricant contamination, and by the presence of organic products floating at the water table, as a result of Air Force operations since the 1940s. The base is approximately 19,270 acres in size, and comprises the areas for military operations and a residential neighborhood for military dependents. Within Operable Unit 2, there are seven source areas. These source areas were grouped together primarily because of the contaminants released and hence are not necessarily in geographical proximity. Source area ST10 includes a surface water body (Hardfill Lake) next to a fuel spill area. The primary constituents of concern for human health include benzene, toluene, ethylbenzene, and xylenes (BTEX). Monitored data showed these volatile constituents to be present in groundwater wells. The data also showed an elevated level of trace metals in groundwater.

  6. Reduce emissions and operating costs with appropriate glycol selection

    SciTech Connect (OSTI)

    Covington, K.; Lyddon, L. [Bryan Research and Engineering, Inc., TX (United States); Ebeling, H. [Latoka Engineering L.L.C., Tulsa, OK (United States)

    1998-12-31

    Benzene, toluene, ethylbenzene and xylene (BTEX) emissions from glycol dehydration units have become a major concern and some form of control is necessary in many cases. One method of reducing BTEX emissions that is often overlooked is in the selection of the proper dehydrating agent. BTEX compounds are less soluble in diethylene glycol (DEG) than triethylene glycol (TEG) and considerably less soluble in ethylene glycol (EG). If the use of DEG or EG achieves the required gas dew point in cases where BTEX emissions are a concern, a significant savings in both operating costs and the cost of treating still vent gases may be achieved. This paper compares plant operations using TEG, DEG and EG from the viewpoint of BTEX emissions, circulating rates, utilities and dehydration capabilities.

  7. In situ thermally enhanced biodegradation of petroleum fuel hydrocarbons and halogenated organic solvents

    DOE Patents [OSTI]

    Taylor, R.T.; Jackson, K.J.; Duba, A.G.; Chen, C.I.

    1998-05-19

    An in situ thermally enhanced microbial remediation strategy and a method for the biodegradation of toxic petroleum fuel hydrocarbon and halogenated organic solvent contaminants are described. The method utilizes nonpathogenic, thermophilic bacteria for the thermal biodegradation of toxic and carcinogenic contaminants, such as benzene, toluene, ethylbenzene and xylenes, from fuel leaks and the chlorinated ethenes, such as trichloroethylene, chlorinated ethanes, such as 1,1,1-trichloroethane, and chlorinated methanes, such as chloroform, from past solvent cleaning practices. The method relies on and takes advantage of the pre-existing heated conditions and the array of delivery/recovery wells that are created and in place following primary subsurface contaminant volatilization efforts via thermal approaches, such as dynamic underground steam-electrical heating. 21 figs.

  8. Natural bioreclamation of alkylbenzenes (BTEX) from a gasoline spill in methanogenic groundwater. Book chapter

    SciTech Connect (OSTI)

    Wilson, J.T.; Kampbell, D.H.; Armstrong, J.

    1994-01-01

    A spill of gasoline from underground storage tanks (USTS) at the Sleeping Bear Dunes National Lakeshore in Benzie County, Michigan, produced a plume of contamination that reached the banks of the Platte River. The plume was short (70 feet) and it had a short residence time (5 to 53 weeks). The plume was in transmissive glacial sands and gravels. The groundwater is cold (10 to 11 C), hard (alkalinity 200 to 350 milligrams/L), and well buffered (pH 6.1 to 7.6). Along the most contaminated flow path, methanogenesis, nitrate reduction, sulfate reduction, iron reduction, and oxygen respiration accepted enough electrons to destroy 30, 14, 4.2, 1.1, and 0.8 milligrams/L of benzene, toluene, ethylbenzene, and xylenes (BTEX compounds) respectively. The actual concentration of BTEX compounds consumed was 42 milligrams/L.

  9. In situ thermally enhanced biodegradation of petroleum fuel hydrocarbons and halogenated organic solvents

    DOE Patents [OSTI]

    Taylor, Robert T. (Livermore, CA); Jackson, Kenneth J. (San Leandro, CA); Duba, Alfred G. (Livermore, CA); Chen, Ching-I (Danville, CA)

    1998-01-01

    An in situ thermally enhanced microbial remediation strategy and a method for the biodegradation of toxic petroleum fuel hydrocarbon and halogenated organic solvent contaminants. The method utilizes nonpathogenic, thermophilic bacteria for the thermal biodegradation of toxic and carcinogenic contaminants, such as benzene, toluene, ethylbenzene and xylenes, from fuel leaks and the chlorinated ethenes, such as trichloroethylene, chlorinated ethanes, such as 1,1,1-trichloroethane, and chlorinated methanes, such as chloroform, from past solvent cleaning practices. The method relies on and takes advantage of the pre-existing heated conditions and the array of delivery/recovery wells that are created and in place following primary subsurface contaminant volatilization efforts via thermal approaches, such as dynamic underground steam-electrical heating.

  10. Health assessment for Vogel Paint and Wax, Maurice, Sioux County, Iowa, Region 7. CERCLIS No. IAD980630487. Final report

    SciTech Connect (OSTI)

    Not Available

    1989-04-29

    The Vogel Paint and Wax National Priority List site is situated in northwest Iowa in Sioux County. Contaminants found at the site consist of heavy metals (particularly cadmium, chromium, lead, and mercury) and volatile organic compounds (benzene, ethylbenzene, methyl ethyl ketone, toluene, and xylene). Two towns, Maurice and Struble, and the Southern Sioux County Rural Water System well field are located within three miles of the site, and two families live within 1600 feet of the waste-disposal site. Environmental pathways include contaminated soil and ground water, as well as potential surface water and air contamination. Although there does not appear to be any immediate public health threat, the site is of potential health concern because of the possibility for further off-site migration of contaminants into the ground water aquifer and for direct on-site contact.

  11. Sodium dodecyl benzene sulfonate-assisted synthesis through a hydrothermal reaction

    SciTech Connect (OSTI)

    Sobhani, Azam; Salavati-Niasari, Masoud; Institute of Nano Science and Nano Technology, University of Kashan, Kashan, P.O. Box 87317–51167, Islamic Republic of Iran

    2012-08-15

    Graphical abstract: Reaction of a SeCl{sub 4} aqueous solution with a NiCl{sub 2}·6H{sub 2}O aqueous solution in presence of sodium dodecyl benzene sulfonate (SDBS) as capping agent and hydrazine (N{sub 2}H{sub 4}·H{sub 2}O) as reductant, produces nanosized nickel selenide through a hydrothermal method. The effect of temperature, reaction time and amounts of reductant on the morphology, particle sizes of NiSe nanostructures has been investigated. Highlights: ? NiSe nanostructures were synthesized by hydrothermal method. ? A novel Se source was used to synthesize NiSe. ? SDBS as capping agent plays a crucial role on the morphology of products. ? A mixture of Ni{sub 3}Se{sub 2} and NiSe was prepared in the presence of 2 ml hydrazine. ? A pure phase of NiSe was prepared in the presence of 4 or 6 ml hydrazine. -- Abstract: The effects of the anionic surfactant on the morphology, size and crystallization of NiSe precipitated from NiCl{sub 2}·6H{sub 2}O and SeCl{sub 4} in presence of hydrazine (N{sub 2}H{sub 4}·H{sub 2}O) as reductant were investigated. The products have been successfully synthesized in presence of sodium dodecyl benzene sulfonate (SDBS) as surfactant via an improved hydrothermal route. A variety of synthesis parameters, such as reaction time and temperature, capping agent and amount of reducing agent have a significant effect on the particle size, phase purity and morphology of the obtained products. The sample size became bigger with decreasing reaction temperature and increasing reaction time. In the presence of 2 ml hydrazine, the samples were found to be the mixture of Ni{sub 3}Se{sub 2} and NiSe. With increasing the reaction time and amount of hydrazine a pure phase of hexagonal NiSe was obtained. X-ray diffraction analysis (XRD), scanning electron microscope (SEM) and transmission electron microscopy (TEM) images indicate phase, particle size and morphology of the products. Chemical composition and purity of the products were characterized by X-ray energy dispersive spectroscopy (EDS). Photoluminescence (PL) was used to study the optical properties of NiSe samples.

  12. High-harmonic generation in benzene with linearly- and circularly-polarised laser pulses

    E-Print Network [OSTI]

    Wardlow, Abigail

    2015-01-01

    High harmonic generation in benzene is studied using a mixed quantum-classical approach in which the electrons are described using time-dependent density functional theory while the ions move classically. The interaction with both circularly- and linearly-polarised infra-red ($\\lambda = 800$ nm) laser pulses of duration 10 cycles (26.7 fs) is considered. The effect of allowing the ions to move is investigated as is the effect of including self-interaction corrections to the exchange-correlation functional. Our results for circularly-polarised pulses are compared with previous calculations in which the ions were kept fixed and self-interaction corrections were not included while our results for linearly-polarised pulses are compared with both previous calculations and experiment. We find that even for the short duration pulses considered here, the ionic motion greatly influences the harmonic spectra. While ionization and ionic displacements are greatest when linearly-polarised pulses are used, the response to ...

  13. Vehicular emission of volatile organic compounds (VOCs) from a tunnel study in Hong Kong

    E-Print Network [OSTI]

    2009-01-01

    LPG, gasoline, and diesel ethene toluene n-butane propane i-pentane i-butane propene benzene ethyne 1,2,4-order, ethene, toluene, n-butane, propane and i-pentane.

  14. Benchmark Theoretical Study of the ?–? Binding Energy in the Benzene Dimer

    SciTech Connect (OSTI)

    Miliordos, Evangelos; Apra, Edoardo; Xantheas, Sotiris S.

    2014-09-04

    We establish a new estimate for the interaction energy between two benzene molecules in the parallel displaced (PD) conformation by systematically converging (i) the intra- and intermolecular geometry at the minimum geometry, (ii) the expansion of the orbital basis set and (iii) the level of electron correlation. The calculations were performed at the second order Møller - Plesset perturbation (MP2) and the Coupled Cluster including Singles, Doubles and a perturbative estimate of Triples replacements [CCSD(T)] levels of electronic structure theory. At both levels of theory, by including results corrected for Basis Set Superposition Error (BSSE), we have estimated the Complete Basis Set (CBS) limit by employing the family of Dunning’s correlation consistent polarized valence basis sets. The largest MP2 calculation was performed with the cc-pV6Z basis set (2,772 basis functions), whereas the largest CCSD(T) calculation with the cc-pV5Z basis set (1,752 basis functions). The cluster geometries were optimized with basis sets up to quadruple-? quality, observing that both its intra- and inter-molecular parts have practically converged with the triple-? quality sets. The use of converged geometries was found to play an important role for obtaining accurate estimates for the CBS limits. Our results demonstrate that the binding energies with the families of the plain (cc-pVnZ) and augmented (aug-cc-pVnZ) sets converge [to within < 0.01 kcal/mol for MP2 and < 0.15 kcal/mol for CCSD(T)] to the same CBS limit. In addition, the average of the uncorrected and BSSEcorrected binding energies was found to converge to the same CBS limit must faster than either of the two constituents (uncorrected or BSSE-corrected binding energies). Due to the fact that the family of augmented basis sets (especially for the larger sets) causes serious linear dependency problems, the plain basis sets (for which no linear dependencies were found) are deemed as a more efficient and straightforward path for obtaining an accurate CBS limit. We considered extrapolations of the uncorrected (?𝐸) and BSSE-corrected (?𝐸!") binding energies, their average value (?𝐸!"#) as well as the average of the latter over the plain and augmented sets (?𝐸!"#) with the cardinal number of the basis set n. Our best estimate of the CCSD(T)/CBS limit for the ?-? interaction energy in the PD benzene dimer is De = 2.65 ± 0.02 kcal/mol. The best CCSD(T)/cc-pV5Z calculated value is 2.62 kcal/mol, just 0.03 kcal/mol away from the CBS limit. For comparison, the MP2/CBS limit estimate is 5.00 ± 0.01 kcal/mol, demonstrating a 90% overbinding with respect to CCSD(T). The Spin-Component-Scaled (SCS) MP2 variant was found to closely reproduce the CCSD(T) results for each basis set, while Scaled-Opposite-Spin (SOS) yielded results that are too low when compared to CCSD(T).

  15. Laboratory investigations of the interaction between benzene and bare silicate grain surfaces

    E-Print Network [OSTI]

    J. D. Thrower; M. P. Collings; F. J. M. Rutten; M. R. S. McCoustra

    2008-12-17

    Experimental results on the thermal desorption of benzene (C6H6) from amorphous silica (SiO2) are presented. The amorphous SiO2 substrate was imaged using atomic force microscopy (AFM), revealing a surface morphology reminiscent of that of interplanetary dust particles (IDPs). Temperature programmed desorption (TPD) experiments were conducted for a wide range of C6H6 exposures, yielding information on both C6H6-SiO2 interactions and the C6H6-C6H6 interactions present in the bulk C6H6 ice. The low coverage experiments reveal complicated desorption behaviour that results both from porosity and roughness in the SiO2 substrate, and repulsive interactions between C6H6 molecules. Kinetic parameters were obtained through a combination of direct analysis of the TPD traces and kinetic modelling, demonstrating the coverage dependence of both desorption energy and pre-exponential factor. Experiments were also performed whereby the pores were blocked by pre-exposure of the SiO2 to water vapour. C6H6 was observed to be adsorbed preferentially on the SiO2 film not covered by H2O at the temperature at which these experiments were performed. This observation means that intermolecular repulsion likely becomes important at smaller C6H6 exposures on grains with a H2O mantle. Kinetic modelling of C6H6 multilayer desorption yields kinetic parameters in good agreement with previous studies, with the SiO2 having little impact on the desorption beyond the first few layers.

  16. Structural investigations of hydroxylase proteins and complexes in bacterial multicomponent monooxygenase systems

    E-Print Network [OSTI]

    McCormick, Michael S. (Michael Scott)

    2008-01-01

    Bacterial multicomponent monooxgenases (BMMs) such as toluene/o-xylene monooxygenase (ToMO), phenol hydroxylase (PH), and soluble methane monooxygenase (sMMO) catalyze hydrocarbon oxidation reactions at a carboxylatebridged ...

  17. Impact of the revised OSHA exposure standard on evaluation and control of benzene and other volatile organic chemicals in the liquid petroleum pipeline industry

    SciTech Connect (OSTI)

    Mercer, D.O.

    1989-01-01

    The primary purpose of this study was to determine the benzene exposure potential of workers in the liquid petroleum pipeline industry and to assess the impact of compliance with the revised standard on this industry. In addition, exposure to ethylene dibromide (EDB), and ethylene dichloride (EDC), which have toxicological profiles similar to that of benzene and are routinely found in this industry, were evaluated and appropriate control protocols were recommended. Exposure potential to benzene in excess of the 0.5 ppm (8-hour TWA) OSHA action level was shown to be limited to three free product handling operations, and that this increased exposure potential was dependent on the length of time necessary to perform the operations. The incidence and magnitude of benzene overexposure was not severe and control could be accomplished with engineering methods, along with work practice controls and personal protective equipment. Through application of a risk assessment model it was shown that 14 excess leukemia deaths per one thousand workers could be expected in the employee population that routinely performs those operation having maximum benzene exposure potential. This compares to less than on excess leukemia death per one thousand workers in the total work population. The evaluation of EDB and EDC indicated that exposure potential to EDB was of greatest concern. Even though exposure could be limited through application of standard industrial hygiene methods, any control protocol short of total elimination of EDB from the product stream may be not sufficient to reduce exposure to accepted levels.

  18. Hematoxyliin & Eosin Staining 1. Xylene 3 min

    E-Print Network [OSTI]

    OH up & down 5. 95% EtOH up & down 6. 80% EtOH up & down 7. 70% EtOH up & down 8. Running tap wather 2

  19. Raman Spectroscopy of the Reaction of Thin Films of Solid-State Benzene with Vapor-Deposited Ag, Mg, and Al

    SciTech Connect (OSTI)

    Schalnat, Matthew C.; Hawkridge, Adam M.; Pemberton, Jeanne E.

    2011-07-21

    Thin films of solid-state benzene at 30 K were reacted with small quantities of vapor-deposited Ag, Mg, and Al under ultrahigh vacuum, and products were monitored using surface Raman spectroscopy. Although Ag and Mg produce small amounts of metal–benzene adduct products, the resulting Raman spectra are dominated by surface enhancement of the normal benzene modes from metallic nanoparticles suggesting rapid Ag or Mg metallization of the film. In contrast, large quantities of Al adduct products are observed. Vibrational modes of the products in all three systems suggest adducts that are formed through a pathway initiated by an electron transfer reaction. The difference in reactivity between these metals is ascribed to differences in ionization potential of the metal atoms; ionization potential values for Ag and Mg are similar but larger than that for Al. These studies demonstrate the importance of atomic parameters, such as ionization potential, in solid-state metal–organic reaction chemistry.

  20. Multielectron effects in high harmonic generation in N_2 and benzene: simulation using a non-adiabatic quantum molecular dynamics approach for laser-molecule interactions

    E-Print Network [OSTI]

    Dundas, Daniel

    2012-01-01

    A mixed quantum-classical approach is introduced which allows the dynamically response of molecules driven far from equilibrium to be modeled. This method is applied here to the interaction of molecules with intense, short-duration laser pulses. The electronic response of the molecule is described using time-dependent density functional theory (TDDFT) and the resulting Kohn-Sham equations are solved numerically using finite difference techniques in conjunction with local and global adaptations of an underlying grid in curvilinear coordinates. Using this approach, simulations can be carried out for a wide range of molecules and both all-electron and pseudopotential calculations can be performed. The approach is applied to the study of high harmonic generation in N_2 and benzene using linearly-polarized laser pulses and to the best of our knowledge, the results for benzene represent the first TDDFT calculations of high harmonic generation in benzene using linearly polarized laser pulses. For N_2 an enhancement ...

  1. Facile preparation of sphere-like copper ferrite nanostructures and their enhanced visible-light-induced photocatalytic conversion of benzene

    SciTech Connect (OSTI)

    Shen, Yu; Wu, Yanbo; Xu, Hongfeng; Fu, Jie; Li, Xinyong; Zhao, Qidong; Hou, Yang

    2013-10-15

    Graphical abstract: - Highlights: • Spinel CuFe{sub 2}O{sub 4} nanospheres were successfully synthesized via a facile method. • CuFe{sub 2}O{sub 4} nanospheres showed high photocatalytic activity toward benzene. • Ethyl acetate, carboxylic acid and aldehyde were the intermediate products. - Abstract: Spinel copper ferrite nanospheres with diameters of about 116 nm were synthesized in high yield via a facile solvothermal route. The prepared nanospheres had cubic spinel structure and exhibited good size uniformity and regularity. The band-gap energy of CuFe{sub 2}O{sub 4} nanospheres was calculated to be about 1.69 eV, indicating their potential visible-light-induced photocatalytic activity. The dramatically enhanced photocatalytic activity of the CuFe{sub 2}O{sub 4} nanospheres was evaluated via the photocatalytic conversion of benzene under Xe lamp irradiation. By using the in situ FTIR technique, ethyl acetate, carboxylic acid and aldehyde could be regarded as the intermediate products, and CO{sub 2} was produced as the final product during the reaction process. This study provided new insight into the design and preparation of functional nanomaterials with sphere structure in high yield, and the as-grown architectures demonstrated an excellent ability to remove organic pollutants in the atmosphere.

  2. Effect of hydrotropic salts on phase relationships involving hydrocarbons, water, and alcohols

    SciTech Connect (OSTI)

    Ho, P.C.; Kraus, K.A.

    1980-01-01

    Hydrotropic salts, which can increase the solubility of organic materials in aqueous solutions, are useful to tertiary oil recovery. We have examined effects on solubility of hydrocarbons in water (with and without alcohols) through addition of inorganic hydrotropic salts, such as perchlorates, thiocyanates, and iodides - high in the usual Hofmeister series - and of organic salts such as short chain alkyl benzene sulfonates and other salts based on substituted benzene derivatives. Although the inorganic salts are relatively ineffective in increasing solubility of hydrocarbons in water, many of the organic salts are excellent hydrotropic agents for hydrocarbons. We have examined the phase relationships for several series of aromatic salts such as sulfonates, carboxylates and hydroxycarboxylates, as a function of alkyl-carbon substitution in three-component (hydrocarbon, salt, water) and in four-component (hydrocarbon, salt, alcohol, water) systems. We have also examined miscibility relationships for a given hydrotropic salt as the chain length of alkanes and alkyl benzenes is systematically varied. While miscibilities decrease with increase in chain length of the hydrocarbon, the hydrotropic properties in these systems increase rapidly with the number of alkyl carbons on the benzene ring of the salts and they are relatively insensitive to the type of charged group (sulfonate vs carboxylate) attached to the benzene ring. However, there were significant increases in hydrotropy as one goes from equally substituted sulfonates or carboxylates to salicylates. A number of salts have been identified which have much greater hydrotropic properties for hydrocarbons than such well-known hydrotropic materials as toluene and xylene sulfonates.

  3. Mobilization and Transport of Organic Compounds from Reservoir Rock and Caprock in Geological Carbon Sequestration Sites

    SciTech Connect (OSTI)

    Zhong, Lirong; Cantrell, Kirk J.; Mitroshkov, Alexandre V.; Shewell, Jesse L.

    2014-05-06

    Supercritical CO2 (scCO2) is an excellent solvent for organic compounds, including benzene, toluene, ethyl-benzene, and xylene (BTEX), phenols, and polycyclic aromatic hydrocarbons (PAHs). Monitoring results from geological carbon sequestration (GCS) field tests has shown that organic compounds are mobilized following CO2 injection. Such results have raised concerns regarding the potential for groundwater contamination by toxic organic compounds mobilized during GCS. Knowledge of the mobilization mechanism of organic compounds and their transport and fate in the subsurface is essential for assessing risks associated with GCS. Extraction tests using scCO2 and methylene chloride (CH2Cl2) were conducted to study the mobilization of volatile organic compounds (VOCs, including BTEX), the PAH naphthalene, and n-alkanes (n-C20 – n-C30) by scCO2 from representative reservoir rock and caprock obtained from depleted oil reservoirs and coal from an enhanced coal-bed methane recovery site. More VOCs and naphthalene were extractable by scCO2 compared to the CH2Cl2 extractions, while scCO2 extractable alkane concentrations were much lower than concentrations extractable by CH2Cl2. In addition, dry scCO2 was found to extract more VOCs than water saturated scCO2, but water saturated scCO2 mobilized more naphthalene than dry scCO2. In sand column experiments, moisture content was found to have an important influence on the transport of the organic compounds. In dry sand columns the majority of the compounds were retained in the column except benzene and toluene. In wet sand columns the mobility of the BTEX was much higher than that of naphthalene. Based upon results determined for the reservoir rock, caprock, and coal samples studied here, the risk to aquifers from contamination by organic compounds appears to be relatively low; however, further work is necessary to fully evaluate risks from depleted oil reservoirs.

  4. Superfund innovative technology evaluation (site) program evaluation report for antox BTX water screen (BTX immunoassay)

    SciTech Connect (OSTI)

    Gerlach, R.W.; White, R.J.; O'Leary, N.F.; Van Emon, J.M.

    1993-06-01

    The results of a demonstration of a portable immunoassay for the detection of benzene, toluene, and xylene(s) (BTX) are described in the report. Seventy-nine field samples were obtained from monitoring wells at several sites with gasoline contaminated ground water. Sample splits were analyzed on-site by the BTX immunoassay and in the laboratory by gas chromatography (GC) using EPA Method 8020. The BTX immunoassay was rapid and simple to use. It performed well in identifying high level contamination and gasoline contaminated samples having BTX concentrations greater than 100 ppb. It did not fully meet the claims of the developer of identifying contamination levels down to 25 ppb BTX. Two field samples determined by GC to have between 25 and 100 ppb BTX failed to be classified correctly by the immunoassay. Results from quality assurance samples with BTX concentrations of 2.5, 25, and 100 ppb also showed that false negative results would be expected at higher than a 5 percent rate when BTX contamination levels were between 25 and 100 ppb. However, for samples with higher BTX levels, the immunoassay gave excellent results. Two field samples yielded false positive results compared to GC values, but these samples showed signs of low-level gasoline contamination.

  5. Hanna, S.R., D. Heinold, R. Paine, H.C. Frey, D. Baker, R. Karp, and H. Feldman, "A Monte Carlo Study of the Uncertainties in Predictions by ISC3ST and AERMOD of Annual Average Benzene and 1,3-Butadiene Concentrations

    E-Print Network [OSTI]

    Frey, H. Christopher

    Study of the Uncertainties in Predictions by ISC3ST and AERMOD of Annual Average Benzene and 1 of Annual Average Benzene and 1,3-Butadiene Concentrations around the Houston Ship Channel Control # 735 is on uncertainties in ISC3ST and AERMOD predictions of annual averaged concentrations of benzene and 1,3-butadiene

  6. Long-term high frequency measurements of ethane, benzene and methyl chloride at Ragged Point, Barbados: Identification of long-range transport events.

    E-Print Network [OSTI]

    Archibald, A. T.; Witham, C. S.; Ashfold, M. J.; Manning, A. J.; O'Doherty, S.; Greally, B. R.; Young, D.; Shallcross, D. E.

    2015-01-01

    Here we present high frequency long-term observations of ethane, benzene and methyl chloride from the AGAGE Ragged Point, Barbados, monitoring station made using a custom built GC-MS system. Our analysis focuses on the first three years of data...

  7. An evaluation of the Gilian TRACEAIR Organic Vapor Monitoring Diffusive Badge in measuring short-term exposure levels of benzene under field conditions 

    E-Print Network [OSTI]

    Pierce, Mark Edward

    1996-01-01

    of sampling at 3 5 to I 00 mL/@n depending on the vapors being sampled. The OVM I badge has been designed to monitor short-term exposure limits (STEL) and long-term limits with only negligible modifications to the badge housing. Side-by-side benzene STEL...

  8. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

    SciTech Connect (OSTI)

    Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom

    2014-05-14

    We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (?) of Hartree-Fock exchange ranging from ? = 0 to ? = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.

  9. Dissolution of monoaromatic hydrocarbons into groundwater from gasoline-oxygenate mixtures

    SciTech Connect (OSTI)

    Poulsen, M.; Lemon, L.; Barker, J.F. (Univ. of Waterloo, Ontario (Canada))

    1992-12-01

    The effects of the [open quotes]oxygenate[close quotes] additives methanol and methyl tert-butyl ether (MTBE) on the aqueous solubility of benzene, toluene, ethylbenzene, and xylenes (BTEX) from gasoline were evaluated through equilibrium batch experiments. For a gasoline:water ratio of 1:10 (v/v), up to 15% MTBE or up to 85% methanol in gasoline produced no enhanced BTEX solubility. However, at higher gasoline:water ratios, aqueous methanol concentrations above 10% enhanced BTEX solubility. The initial methanol content of the gasoline and the equilibrating gasoline- to water-phase ratio controlled the aqueous methanol concentration. Partitioning theory and the experimental results were used to calculate aqueous benzene and methanol concentrations in successive batches of fresh groundwater equilibrating with the fuel and subsequent residuals. These successive batches simulated formation of a plume of contaminated groundwater. The front of the plume generated from high-methanol gasoline equilibrating with groundwater at a gasoline:water ratio of more than 1 had high methanol content and elevated BTEX concentrations. Thus, release of high-methanol fuels could have a more serious, initial impact on groundwater than do releases of methanol-free gasoline. 22 refs., 4 figs., 3 tabs.

  10. A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes

    SciTech Connect (OSTI)

    Fahleson, Tobias; Norman, Patrick; Coriani, Sonia; Rizzo, Antonio; Rikken, Geert L. J. A.

    2013-11-21

    We report on the results of a systematic ab initio study of the Jones birefringence of noble gases, of furan homologues, and of monosubstituted benzenes, in the gas phase, with the aim of analyzing the behavior and the trends within a list of systems of varying size and complexity, and of identifying candidates for a combined experimental/theoretical study of the effect. We resort here to analytic linear and nonlinear response functions in the framework of time-dependent density functional theory. A correlation is made between the observable (the Jones constant) and the atomic radius for noble gases, or the permanent electric dipole and a structure/chemical reactivity descriptor as the para Hammett constant for substituted benzenes.

  11. Syntheses, structures and properties of silver(I) complexes with flexible 1,3,5-tris(pyridylmethoxyl)benzene ligands

    SciTech Connect (OSTI)

    Wu Gang [Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093 (China); Department of Chemistry and Life Science, Chuzhou University, Chuzhou 239012 (China); Wang Xiaofeng [Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093 (China); Okamura, Taka-aki [Department of Macromolecular Science, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan); Chen Min [Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093 (China); Sun Weiyin, E-mail: sunwy@nju.edu.c [Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093 (China); Ueyama, Norikazu [Department of Macromolecular Science, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan)

    2010-09-15

    Five new silver(I) complexes [Ag{sub 2}(L{sub 2}){sub 2}](BF{sub 4}){sub 2}.CH{sub 3}CN.CH{sub 3}OH (1), [Ag(L{sub 2})(CF{sub 3}SO{sub 3})] (2), [Ag(L{sub 3})]ClO{sub 4}.CH{sub 3}OH (3), [Ag{sub 2}(L{sub 3}){sub 2}](CF{sub 3}SO{sub 3}){sub 2}.CH{sub 3}CN.CH{sub 3}OH.H{sub 2}O (4) and [Ag(L{sub 3})]PF{sub 6}.2CH{sub 3}CN (5) [L{sub 2}=1,3,5-tris(2-pyridylmethoxyl)benzene, L{sub 3}=1,3,5-tris(3-pyridylmethoxyl)benzene] were synthesized and characterized by single crystal X-ray diffraction analyses. In complexes 1-5, ligands L{sub 2} and L{sub 3} show different conformations and act as three-connectors, while the Ag(I) atom serves as three-connecting node to result in the formation of 2D and 3D frameworks. Complexes 1 and 2 with different counteranions have similar 2D network structure with the same (4,8{sup 2}) topology. Complex 3 has a 3D structure with (10,3)-a topology while complexes 4 and 5 have the same 2D (6,3) topological structure. The results showed that the structure of organic ligands and counteranions play subtle but important role in determining the structure of the complexes. In addition, the photoluminescence and anion-exchange properties of the complexes were investigated in the solid state at room temperature. - Graphical abstract: Five new silver(I) coordination frameworks with different topology were obtained and their structures were determined by single crystal X-ray diffraction studies. The influence of counteranion and ligand on the structure of complexes was discussed, the photoluminescence and anion-exchange properties were reported.

  12. Association of genetic polymorphisms in GADD45A, MDM2, and p14{sup ARF} with the risk of chronic benzene poisoning in a Chinese occupational population

    SciTech Connect (OSTI)

    Sun Pin; Zhang Zhongbin; Wan Junxiang; Zhao Naiqing; Jin Xipeng; Xia Zhaolin

    2009-10-01

    Benzene reactive metabolites can lead to DNA damage and trigger the p53-dependent defense responses to maintain genomic stability. We hypothesized that the p53-dependent genes may play a role in the development of chronic benzene poisoning (CBP). In a case-control study of 303 patients with benzene poisoning and 295 workers occupationally exposed to benzene in south China, we investigated associations between the risk of CBP and polymorphisms in three p53-dependent genes. Potential interactions of these polymorphisms with lifestyle factors were also explored. We found p14{sup ARF} rs3731245 polymorphism was associated with risk of CBP (P = 0.014). Compared with those carrying the GG genotype, individuals carrying p14{sup ARF} rs3731245 GA+AA genotypes had a reduced risk of CBP ([adjusted odds ratio (OR{sub adj}) = 0.57, 95%CI = 0.36-0.89]. Further analysis showed p14{sup ARF} TGA/TAG diplotype was associated with an increased risk of CBP (P = 0.0006), whereas p14{sup ARF} TGG/TAA diplotype was associated with a decreased risk of CBP (P = 0.0000001). In addition, we found individuals carrying both MDM2 Del1518 WW genotype and p14{sup ARF} rs3731245 GA+AA genotypes had a lower risk of CBP (OR{sub adj} = 0.25; 95%CI = 0.10-0.62; P = 0.003). Although these results require confirmation and extension, our findings suggest that genetic polymorphisms in p14{sup ARF} may have an impact on the risk of CBP in the study population.

  13. State-selective laser photoionization of neutral benzene molecules ejected from keV ion bombarded C{sub 6}H{sub 6}/Ag{l_brace}111{r_brace}

    SciTech Connect (OSTI)

    Meserole, C. A.; Vandeweert, E.; Chatterjee, R.; Chakraborty, B. R.; Garrison, B. J.; Winograd, N.; Postawa, Z.

    1998-12-16

    One-color two-photon ionization spectroscopy was used to probe state-selectively neutral benzene molecules desorbed from a benzene overlayer physisorbed on a Ag{l_brace}111{r_brace} surface upon 8 keV Ar{sup +} bombardment. Time distributions were measured for benzene molecules ejected in the zero level of the molecular ground state and in the first state of the {nu}{sub 6} ' vibration. These distributions are found to show a strong dependence both on the internal energy of the ejected molecules and the degree of coverage of the Ag surface. Up to monolayer coverages, benzene molecules are ejected by direct collisions with Ag particles sputtered from the underlying substrate. Molecules with higher internal energy leave the surface with a distribution shifted towards lower flight times. At multilayer coverages, a second, thermal-like ejection mechanism gains significance. It is suggested that only molecules excited near the benzene-vacuum interface, survive the ejection process without being deexcited.

  14. Atomic Structures of Graphene, Benzene and Methane with Bond Lengths as Sums of the Single, Double and Resonance Bond Radii of Carbon

    E-Print Network [OSTI]

    Raji Heyrovska

    2008-04-25

    Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the structures of graphene at the atomic level and shows how it differs from that of benzene, due to the difference in the double bond and resonance bond based radii of carbon. The carbon atom of an aliphatic compound such as methane has a longer covalent single bond radius as in diamond. All the atomic structures presented here have been drawn to scale.

  15. Characterization Of The Hydrogenation Products Of Bix (phenylethynyl) Benzene (DEB) Getter Using Combined GC/FTIR/MS, FT-Raman, and ATR Spectroscopies (U)

    SciTech Connect (OSTI)

    Smyrl, N. R.; Powell, G. L.

    2011-06-09

    Organic hydrogen getters are utilized to minimize hydrogen accumulation in sealed systems where such build up could produce either a safety problem from pressure build up or corrosion problem due the hydriding of metals contained in the sealed vessel. DEB (1,4 bis (phenyl ethynyl) benzene) is a hydrogen getter that is based on the palladium catalyzed hydrogenation of triple bonds to single bonds in aromatic aryl compound. DEB is a getter mixed with 25% carbon and 1% Pd and pressed into pellets with some porosity. The reaction mechanisms are complex involving solid state reactions with a heterogeneous catalyst leading to the many intermediates.

  16. Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

    SciTech Connect (OSTI)

    Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole; Michaelides, Angelos

    2014-10-22

    Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B?N?H?) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.

  17. Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO{sub 2}-benzene complex

    SciTech Connect (OSTI)

    Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 ; Neaton, Jeffrey B.; Head-Gordon, Martin; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

    2014-03-14

    Adsorption of gas molecules in metal-organic frameworks is governed by many factors, the most dominant of which are the interaction of the gas with open metal sites, and the interaction of the gas with the ligands. Herein, we examine the latter class of interaction in the context of CO{sub 2} binding to benzene. We begin by clarifying the geometry of the CO{sub 2}–benzene complex. We then generate a benchmark binding curve using a coupled-cluster approach with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set (CBS) limit. Against this ?CCSD(T)/CBS standard, we evaluate a plethora of electronic structure approximations: Hartree-Fock, second-order Møller-Plesset perturbation theory (MP2) with the resolution-of-the-identity approximation, attenuated MP2, and a number of density functionals with and without different empirical and nonempirical van der Waals corrections. We find that finite-basis MP2 significantly overbinds the complex. On the other hand, even the simplest empirical correction to standard density functionals is sufficient to bring the binding energies to well within 1 kJ/mol of the benchmark, corresponding to an error of less than 10%; PBE-D in particular performs well. Methods that explicitly include nonlocal correlation kernels, such as VV10, vdW-DF2, and ?B97X-V, perform with similar accuracy for this system, as do ?B97X and M06-L.

  18. Correlating Extent of Pt–Ni Bond Formation with Low-temperature Hydrogenation of Benzene and 1,3-butadiene over Supported Pt/Ni Bimetallic Catalysts

    SciTech Connect (OSTI)

    Lonergan, W.; Vlachos, D; Chen, J

    2010-01-01

    Low-temperature hydrogenation of benzene and 1,3-butadiene on supported Pt/Ni catalysts have been used as probe reactions to correlate hydrogenation activity with the extent of Pt-Ni bimetallic bond formation. Pt/Ni bimetallic and Pt and Ni monometallic catalysts were supported on {gamma}-Al{sub 2}O{sub 3} using incipient wetness impregnation. Two sets of bimetallic catalysts were synthesized: one set to study the effect of metal atomic ratio and the other to study the effect of impregnation sequence. Fourier transform infrared spectroscopy (FTIR) CO adsorption studies were performed to characterize the surface composition of the bimetallic nanoparticles, and transmission electron microscopy (TEM) was utilized to characterize the particle size distribution. Batch reactor studies with FTIR demonstrated that all bimetallic catalysts outperformed monometallic catalysts for both benzene and 1,3-butadiene hydrogenation. Within the two sets of bimetallic catalysts, it was found that catalysts with a smaller Pt:Ni ratio possessed higher hydrogenation activity and that catalysts synthesized using co-impregnation had greater activity than sequentially impregnated catalysts. Extended X-ray absorption fine structure (EXAFS) measurements were performed in order to verify the extent of Pt-Ni bimetallic bond formation, which was found to correlate with the hydrogenation activity.

  19. An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene

    E-Print Network [OSTI]

    Berland, Kristian

    2013-01-01

    The adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption nature and differences between the two functional versions vdW-DF1 and vdW-DF2. The bigger size of the C60 molecule makes it bind stronger to the surface than benzene, yet the interface between the molecules and the sheets are similar in nature. The binding separation is more sensitive to the exchange variant used in vdW-DF than to the correlation version. This result is related to the exchange and correlation components of the potential energy curve (PEC). We show that a moderate dipole forms for C60 on graphene, unlike for the other adsorption systems. We find that the corrugation is very sensitive to the variant or version of vdW-DF used, in particular the exchange. Further, we show that this sensitivity arise indirectly through the shift in binding separation caused by ...

  20. FTIR study of the photocatalytic degradation of gaseous benzene over UV-irradiated TiO{sub 2} nanoballs synthesized by hydrothermal treatment in alkaline solution

    SciTech Connect (OSTI)

    Zhu, Zhengru [Key Laboratory of Industrial Ecology and Environmental Engineering and State Key Laboratory of Fine Chemical, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian 116024 (China)] [Key Laboratory of Industrial Ecology and Environmental Engineering and State Key Laboratory of Fine Chemical, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian 116024 (China); Li, Xinyong, E-mail: xyli@dlut.edu.cn [Key Laboratory of Industrial Ecology and Environmental Engineering and State Key Laboratory of Fine Chemical, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian 116024 (China)] [Key Laboratory of Industrial Ecology and Environmental Engineering and State Key Laboratory of Fine Chemical, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian 116024 (China); Zhao, Qidong; Qu, Zhenping; Hou, Yang; Zhao, Ling [Key Laboratory of Industrial Ecology and Environmental Engineering and State Key Laboratory of Fine Chemical, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian 116024 (China)] [Key Laboratory of Industrial Ecology and Environmental Engineering and State Key Laboratory of Fine Chemical, School of Environmental Sciences and Technology, Dalian University of Technology, Dalian 116024 (China); Liu, Shaomin [Department of Chemical Engineering, Curtin University of Technology, Perth, WA 6845 (Australia)] [Department of Chemical Engineering, Curtin University of Technology, Perth, WA 6845 (Australia); Chen, Guohua [Department of Chemical and Biomolecular Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong)] [Department of Chemical and Biomolecular Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong)

    2010-12-15

    In this study, photocatalysts of TiO{sub 2} nanoballs were obtained via a hydrothermal treating of commercial P25 in alkaline solution, and then characterized with SEM, XRD, BET and surface photovoltage spectroscopy techniques. The UV-assisted photodegradation of gaseous benzene over P25 and the prepared TiO{sub 2} nanoballs was monitored by an in situ infrared technique. The results demonstrated that the prepared TiO{sub 2} nanoballs in anatase form were more active than commercial P25 in photocatalytic oxidation of gaseous benzene. The promoted activity of the hydrothermal-treated TiO{sub 2} is attributed to the increasing specific surface area and larger band gap induced by the reduced crystallite size. The spectra of FTIR indicated that weakly adsorbed phenol was formed as the reaction progress. Hydroxyl groups on the surface of TiO{sub 2} nanoballs are able to react with photo-produced phenol, which is then retained on the catalyst surface leading to the progressive deactivation of the catalyst in the gas-solid system.

  1. Synthesis and characterization of d{sup 10} metal complexes with mixed 1,3-di(1H-imidazol-4-yl)benzene and multicarboxylate ligands

    SciTech Connect (OSTI)

    Chen, Zhi-Hao; Zhao, Yue; Chen, Shui-Sheng; Wang, Peng; Sun, Wei-Yin

    2013-06-15

    Seven new coordination polymers [Zn(H{sub 2}L)(mbdc)] (1), [Zn(H{sub 3}L)(btc)] (2), [Zn(H{sub 2}L)(Hbtc)] (3), [Zn(H{sub 2}L)(Hbtc)]·H{sub 2}O (4), [Zn{sub 2}(H{sub 2}L)(btc)(?{sub 2}-OH)] (5), [Cd(H{sub 2}L)(mbdc)] (6) and [Cd{sub 3}(H{sub 2}L){sub 2}(btc){sub 2}(H{sub 2}O)]·5H{sub 2}O (7) were synthesized by reactions of the corresponding metal salt with rigid ligand 1,3-di(1H-imidazol-4-yl)benzene (H{sub 2}L) and different carboxylic acids of 1,3-benzenedicarboxylic acid (H{sub 2}mbdc) and benzene-1,3,5-tricarboxylic acid (H{sub 3}btc), respectively. The results of X-ray crystallographic analysis indicate that complex 1 is 1D chain while 2 is a (3,3)-connected 2D network with Point (Schläfli) symbol of (4,8{sup 2}). Complexes 3 and 6 are 2D networks, 4 is a 3-fold interpenetrating 3D framework with Point (Schläfli) symbol of (6{sup 5},8) and 5 is a (3,8)-connected 2D network with Point (Schläfli) symbol of (3,4{sup 2}){sub 2}(3{sup 4},4{sup 6},5{sup 6},6{sup 8},7{sup 3},8), while 7 is a (3,10)-connected 3D net with Schläfli symbol of (3,4,5){sub 2}(3{sup 4},4{sup 8},5{sup 18},6{sup 12},7{sup 2},8). The thermal stability and photoluminescence of the complexes were investigated. Furthermore, DFT calculations were performed for 2–4 to discuss the temperature controlled self-assembly of the complexes. - Graphical abstract: Seven new coordination polymers with multicarboxylate and rigid ditopic 4-imidazole containing ligands have been obtained and found to show different structures and topologies. - Highlights: • Metal complexes with diverse structures of 1D chain, 2D network and 3D framework. • Mixed ligands of 1,3-di(1H-imidazol-4-yl)benzene and multicarboxylate. • Photoluminescence property.

  2. A case report of motor neuron disease in a patient showing significant level of DDTs, HCHs and organophosphate metabolites in hair as well as levels of hexane and toluene in blood

    SciTech Connect (OSTI)

    Kanavouras, Konstantinos; Tzatzarakis, Manolis N.; Mastorodemos, Vasileios; Plaitakis, Andreas; Tsatsakis, Aristidis M.

    2011-11-15

    Motor neuron disease is a devastating neurodegenerative condition, with the majority of sporadic, non-familial cases being of unknown etiology. Several epidemiological studies have suggested that occupational exposure to chemicals may be associated with disease pathogenesis. We report the case of a patient developing progressive motor neuron disease, who was chronically exposed to pesticides and organic solvents. The patient presented with leg spasticity and developed gradually clinical signs suggestive of amyotrophic lateral sclerosis, which was supported by the neurophysiologic and radiological findings. Our report is an evidence based case of combined exposure to organochlorine (DDTs), organophosphate pesticides (OPs) and organic solvents as confirmed by laboratory analysis in samples of blood and hair confirming systematic exposure. The concentration of non-specific dialkylphosphates metabolites (DAPs) of OPs in hair (dimethyphopshate (DMP) 1289.4 pg/mg and diethylphosphate (DEP) 709.4 pg/mg) and of DDTs (opDDE 484.0 pg/mg, ppDDE 526.6 pg/mg, opDDD 448.4 pg/mg, ppDDD + opDDT 259.9 pg/mg and ppDDT 573.7 pg/mg) were considerably significant. Toluene and n-hexane were also detected in blood on admission at hospital and quantified (1.23 and 0.87 {mu}g/l, respectively), while 3 months after hospitalization blood testing was found negative for toluene and n-hexane and hair analysis was provided decrease levels of HCHs, DDTs and DAPs. -- Highlights: Black-Right-Pointing-Pointer Exposure to pesticides and organic solvents might be a risk factor for sporadic MND. Black-Right-Pointing-Pointer We report a patient who developed progressive upper and lower motor neuron disease. Black-Right-Pointing-Pointer The patient had a history of occupational exposure to pesticides and solvents. Black-Right-Pointing-Pointer High DDTs' levels and increased levels of DMP and DEP were measured in his hair. Black-Right-Pointing-Pointer The patients' exposure to chemicals might have played a role in MND development.

  3. The use of acetylene and 1,3-butadiene as tracers for vehicular combustion in urban air and the estimation of the contributions of vehicular emissions to benzene, and alkane concentrations in the Edmonton industrial area

    SciTech Connect (OSTI)

    Bailey, R. [Environment Canada, Edmonton, Alberta (Canada). Prairie and Northern Region; Wong, R. [Alberta Environmental Protection, Edmonton, Alberta (Canada); Dann, T.; Wang, D. [Environment Canada, Gloucester, Ontario (Canada). Environmental Protection Service

    1998-12-31

    Acetylene, propylene and 1,3-butadiene concentrations at two downtown urban sites in Alberta, Canada were used to characterize an area dominated by vehicular emissions. The relationship of acetylene with 1,3-butadiene at the Edmonton industrial site was similar to that observed for the two downtown sites. This suggesting that these volatile organic compounds, VOCs, can be used as tracers for vehicular emissions for the Edmonton industrial area. The tracer VOCs were found to correlate with benzene, n-butane, iso-butane, n-pentane, iso-pentane, n-heptane and n-octane concentrations for the two Alberta downtown sites. The best fit lines from the downtown sites were used to predict daily concentrations of benzene and alkanes at the Edmonton industrial site. During the winter, when benzene levels are predicted to reach a maximum of 4.5 to 6.5 m g/m{sup 3}, it is estimated that industrial sources contribute < 1 m g/m{sup 3} to ambient levels at the Edmonton industrial site. During the summer, when predicted benzene levels are at a minimum of 1 to 2 m g/m{sup 3}, industrial area sources dominate the ambient benzene levels at the Edmonton industrial site, and can contribute up to 6 m g/m{sup 3}. For alkanes, such as butane and pentane, industrial area sources or evaporative storage tank emissions dominate throughout the year. This dominance of industrial sources is also observed for n-heptane and n-octane during summer months. During the winter when predicted n-heptane and n-octane concentrations reach a maximum, 11 to 100% of ambient daily levels can be attributed to vehicular emissions.

  4. Benzene analogues of (quasi-)planar M@B{sub n}H{sub n} compounds (M = V{sup ?}, Cr, Mn{sup +}): A theoretical investigation

    SciTech Connect (OSTI)

    Li, Lifen; Xu, Chang; Jin, Baokang; Cheng, Longjiu

    2013-11-07

    The stability of M@B{sub n}H{sub n} (M = V{sup ?}, Cr, Mn{sup +}; n = 5–8) is investigated by density functional theory. For n = 6–8, the isomers possess (quasi-)planar local minima showed by geometry optimization at TPSSh/6-311+G{sup **} level. All the optimized structures are thermodynamics stable according to the large HOMO-LUMO gap, binding energy, vertical ionization potential, and vertical electron affinity analysis. The peripheral and central atomic radius fit each other best at n = 7 confirmed by the variation of the binding energy values. The availability of d atom orbitals in M for participation in the ?-delocalized bonding with the peripheral ring leads to the aromaticity of the (quasi-)planar structures and makes them the benzene analogues. This work establishes firmly the metal-doped borane rings as a new type of aromatic molecule.

  5. Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

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

    Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole; Michaelides, Angelos

    2014-10-22

    Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore »that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B?N?H?) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

  6. Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

    SciTech Connect (OSTI)

    Al-Hamdani, Yasmine S.; Michaelides, Angelos; Alfè, Dario; Lilienfeld, O. Anatole von

    2014-11-14

    Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B{sub 3}N{sub 3}H{sub 6}) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.

  7. Quantum effects and anharmonicity in the H{sub 2}-Li{sup +}-benzene complex: A model for hydrogen storage materials

    SciTech Connect (OSTI)

    Kolmann, Stephen J.; D'Arcy, Jordan H.; Jordan, Meredith J. T.

    2013-12-21

    Quantum and anharmonic effects are investigated in H{sub 2}-Li{sup +}-benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials. Three- and 8-dimensional quantum diffusion Monte Carlo (QDMC) and rigid-body diffusion Monte Carlo (RBDMC) simulations are performed on potential energy surfaces interpolated from electronic structure calculations at the M05-2X/6-31+G(d,p) and M05-2X/6-311+G(2df,p) levels of theory using a three-dimensional spline or a modified Shepard interpolation. These calculations investigate the intermolecular interactions in this system, with three- and 8-dimensional 0 K H{sub 2} binding enthalpy estimates, ?H{sub bind} (0 K), being 16.5 kJ mol{sup ?1} and 12.4 kJ mol{sup ?1}, respectively: 0.1 and 0.6 kJ mol{sup ?1} higher than harmonic values. Zero-point energy effects are 35% of the value of ?H{sub bind} (0 K) at M05-2X/6-311+G(2df,p) and cannot be neglected; uncorrected electronic binding energies overestimate ?H{sub bind} (0 K) by at least 6 kJ mol{sup ?1}. Harmonic intermolecular binding enthalpies can be corrected by treating the H{sub 2} “helicopter” and “ferris wheel” rotations as free and hindered rotations, respectively. These simple corrections yield results within 2% of the 8-dimensional anharmonic calculations. Nuclear ground state probability density histograms obtained from the QDMC and RBDMC simulations indicate the H{sub 2} molecule is delocalized above the Li{sup +}-benzene system at 0 K.

  8. Pyrolysis of scrap tires: Can it be profitable?

    SciTech Connect (OSTI)

    Wojtowicz, M.A.; Serio, M.A.

    1996-10-01

    Pyrolysis--the thermal degradation in the absence of oxygen--is one way to reprocess scrap tires. The products are fuel gas, oils, and a solid residue (char), which contains appreciable quantities of mineral matter and low-grade carbon black. The three products have comparable yields by weight. The two most important factors affecting process economics are the tipping fees charged for tire disposal and the selling prices of the products. Selling prices of the products yield low returns because of the low market value of the fuels and the low quality of the recovered char or carbon black. Therefore, to obtain a positive cash flow, it would be desirable to develop a process based on the recovery of value-added products such as high-grade carbon black, activated carbon, or valuable chemicals (e.g., benzene, toluene, and xylene). The authors believe that significant improvement in the economics can be accomplished by upgrading the primary pyrolysis products to secondary products of higher value.

  9. A Lean Methane Prelixed Laminar Flame Doped witg Components of Diesel Fuel. Part I: n)Butylbenzene

    E-Print Network [OSTI]

    Pousse, Emir; Fournet, René; Battin-Leclerc, Frédérique; 10.1016/j.combustflame.2008.09.012

    2009-01-01

    To better understand the chemistry involved during the combustion of components of diesel fuel, the structure of a laminar lean premixed methane flame doped with n-butylbenzene has been investigated. The inlet gases contained 7.1% (molar) of methane, 36.8% of oxygen and 0.96% of n-butylbenzene corresponding to an equivalence ratio of 0.74 and a ratio C10H14 / CH4 of 13.5%. The flame has been stabilized on a burner at a pressure of 6.7 kPa using argon as diluent, with a gas velocity at the burner of 49.2 cm/s at 333 K. Quantified species included the usual methane C0-C2 combustion products, but also 16 C3-C5 hydrocarbons, 7 C1-C3 oxygenated compounds, as well as 20 aromatic products, namely benzene, toluene, phenylacetylene, styrene, ethylbenzene, xylenes, allylbenzene, propylbenzene, cumene, methylstyrenes, butenylbenzenes, indene, indane, naphthalene, phenol, benzaldehyde, anisole, benzylalcohol, benzofuran, and isomers of C10H10 (1-methylindene, dihydronaphtalene, butadienylbenzene). A new mechanism for the...

  10. Mobile Source Air Toxics (MSATs) from High Efficiency Clean Combustion: Catalytic Exhaust Treatment Effects

    SciTech Connect (OSTI)

    Storey, John Morse [ORNL; Lewis Sr, Samuel Arthur [ORNL; Parks, II, James E [ORNL; Barone, Teresa L [ORNL; Prikhodko, Vitaly Y [ORNL

    2008-01-01

    High Efficiency Clean Combustion (HECC) strategies such as homogenous charge compression ignition (HCCI) and pre-mixed charge compression ignition (PCCI) offer much promise for the reduction of NOx and PM from diesel engines. While delivering low PM and low NOx, these combustion modes often produce much higher levels of CO and HC than conventional diesel combustion modes. In addition, partially oxygenated species such as formaldehyde (an MSAT) and other aldehydes increase with HECC modes. The higher levels of CO and HCs have the potential to compromise the performance of the catalytic aftertreatment, specifically at low load operating points. As HECC strategies become incorporated into vehicle calibrations, manufacturers need to avoid producing MSATs in higher quantities than found in conventional combustion modes. This paper describes research on two different HECC strategies, HCCI and PCCI. Engine-out data for several MSAT species (formaldehyde, acetaldehyde, benzene, toluene, ethylbenzene, xylenes, naphthalene, PAHs, diesel PM) as well as other HC species are presented and compared when possible with conventional operation. In addition, catalyst-out values were measured to assess the destruction of individual MSATs over the catalyst. At low engine loads, MSATs were higher and catalyst performance was poorer. Particle sizing results identify large differences between PM from conventional and HECC operation.

  11. Activated carbon cleanup of the acid gas feed to Claus sulfur plants

    SciTech Connect (OSTI)

    Harruff, L.G.; Bushkuhl, S.J. [Saudi Aramco, Dhahran (Saudi Arabia)

    1996-12-31

    This paper presents the details of a recently developed novel process using activated carbon to remove hydrocarbon contaminants from the acid gas feed to Claus sulfur recovery units. Heavy hydrocarbons, particularly benzene, toluene and xylene (BTX) have been linked to coke formation and catalyst deactivation in Claus converters. This deactivation results in reduced sulfur recovery and increased sulfur emissions from these plants. This effect is especially evident in split flow Claus plants which bypass some of the acid gas feed stream around the initial combustion step because of a low hydrogen sulfide concentration. This new clean-up process was proven to be capable of removing 95% of the BTX and other C{sub 6}{sup +} hydrocarbons from acid gas over a wide range of actual plant conditions. Following the adsorption step, the activated carbon was easily regenerated using low pressure steam. A post regeneration drying step using plant fuel gas also proved beneficial. This technology was extensively pilot tested in Saudi Aramco`s facilities in Saudi Arabia. Full scale commercial units are planned for two plants in the near future with the first coming on-line in 1997. The process described here represents the first application of activated carbon in this service, and a patent has been applied for. The paper will discuss the pilot plant results and the issues involved in scale-up to commercial size.

  12. Surface acoustic wave sensors/gas chromatography; and Low quality natural gas sulfur removal and recovery CNG Claus sulfur recovery process

    SciTech Connect (OSTI)

    Klint, B.W.; Dale, P.R.; Stephenson, C.

    1997-12-01

    This topical report consists of the two titled projects. Surface Acoustic Wave/Gas Chromatography (SAW/GC) provides a cost-effective system for collecting real-time field screening data for characterization of vapor streams contaminated with volatile organic compounds (VOCs). The Model 4100 can be used in a field screening mode to produce chromatograms in 10 seconds. This capability will allow a project manager to make immediate decisions and to avoid the long delays and high costs associated with analysis by off-site analytical laboratories. The Model 4100 is currently under evaluation by the California Environmental Protection Agency Technology Certification Program. Initial certification focuses upon the following organics: cis-dichloroethylene, chloroform, carbon tetrachloride, trichlorethylene, tetrachloroethylene, tetrachloroethane, benzene, ethylbenzene, toluene, and o-xylene. In the second study the CNG Claus process is being evaluated for conversion and recovery of elemental sulfur from hydrogen sulfide, especially found in low quality natural gas. This report describes the design, construction and operation of a pilot scale plant built to demonstrate the technical feasibility of the integrated CNG Claus process.

  13. Volatile organic compounds: Comparison of two sample collection and preservation methods

    SciTech Connect (OSTI)

    Liikala, T.L.; Olsen, K.B.; Teel, S.S.; Lanigan, D.C. [Pacific Northwest National Lab., Richland, WA (United States)] [Pacific Northwest National Lab., Richland, WA (United States)

    1996-12-01

    Two soil sample collection and preservation methods for volatile organic compounds, used during site characterization activities, were evaluated using standard U.S. Environmental Protection Agency analytical methods. A conventional bulk method recommends completely filling a sample container with soil; a less commonly used methanol method recommends placing a soil aliquot into methanol. Analytical results showed large negative biases associated with the bulk samples as compared to the methanol samples for aromatic compounds. Order of magnitude differences in concentrations measured between the methods were observed for benzene and toluene. Lesser differences were noted for xylenes and ethylbenzene. Limited data for chlorinated compounds suggest behavior similar to the aromatic species. A limited spike recovery study was conducted using the methanol method on laboratory and field samples. Samples were analyzed 82 days after spike addition. Poorer spike recoveries were noted from spiked methanol vials transported to the field and used for collection of soil samples. Differences between mean recovery values for the laboratory and field samples appear to be the result of losses during sample collection and transport. Despite the 82-day holding time, spike recoveries were within 70% of initial spike concentrations. These results demonstrate the stability of using methanol as a preservative for soil samples. 17 refs., 6 figs., 3 tabs.

  14. FCC Tail Gas olefins conversion to gasoline via catalytic distillation with aromatics

    SciTech Connect (OSTI)

    Partin, E.E. (Brown and Root U.S.A., Inc., Houston, TX (US))

    1988-01-01

    The goal of every refiner is to continually improve profitability by such means as increasing gasoline production, increasing gasoline octane pool and in cases where fuel balance becomes a problem, decreasing refinery fuel gas production. A new refinery process is currently being developed which accomplish these goals. Chemical Research and Licensing Company (CR and L) developed Catalytic Distillation technology in 1978 to produce MTBE. They have since used the Catalytic Distillation technique to produce cumene. CR and L has further developed this technology to convert olefin gases currently consumed as refinery fuel, to high octane gasoline components. The process, known as CATSTILL, alkylates olefin gases such as ethylene, propylene and butylene, present in FCC Tail Gas with light aromatics such as benzene, toluene and xylene, present in reformate, to produce additional quantities of high octane gasoline components. A portable CATSTILL demonstration plant has been constructed by Brown and Root U.S.A., under an agreement with CR and L, for placement in a refinery to further develop data necessary to design commercial plants. This paper presents current data relative to the CATSTILL development.

  15. Operable Unit 1 remedial investigation report, Eielson Air Force Base, Alaska

    SciTech Connect (OSTI)

    Gilmore, T.J.; Fruland, R.M.; Liikala, T.L.

    1994-06-01

    This remedial investigation report for operable Unit 1 (OU-1) at Eielson Air Force Base presents data, calculations, and conclusions as to the nature and extent of surface and subsurface contamination at the eight source areas that make up OU-1. The information is based on the 1993 field investigation result and previous investigations. This report is the first in a set of three for OU-1. The other reports are the baseline risk assessment and feasibility study. The information in these reports will lead to a Record of Decision that will guide and conclude the environmental restoration effort for OU-1 at Eielson Air Force Base. The primary contaminants of concern include fuels and fuel-related contaminants (diesel; benzene, toluene, ethylbenzene, and xylene; total petroleum hydrocarbon; polycyclic aromatic hydrocarbons), maintenance-related solvents and cleaners (volatile chlorinated hydrocarbons such as trichloroothylene), polychlorinated biphenyls, and dichlorodiphenyltrichloroethane (DDT). The origins of contaminants of concern include leaks from storage tanks, drums and piping, and spills. Ongoing operations and past sitewide practices also contribute to contaminants of concern at OU-1 source areas. These include spraying mixed oil and solvent wastes on unpaved roads and aerial spraying of DDT.

  16. Trip Report-Produced-Water Field Testing

    SciTech Connect (OSTI)

    Sullivan, Enid J.

    2012-05-25

    Los Alamos National Laboratory (LANL) conducted field testing of a produced-water pretreatment apparatus with assistance from faculty at the Texas A&M University (TAMU) protein separation sciences laboratory located on the TAMU main campus. The following report details all of the logistics surrounding the testing. The purpose of the test was to use a new, commercially-available filter media housing containing modified zeolite (surfactant-modified zeolite or SMZ) porous medium for use in pretreatment of oil and gas produced water (PW) and frac-flowback waters. The SMZ was tested previously in October, 2010 in a lab-constructed configuration ('old multicolumn system'), and performed well for removal of benzene, toluene, ethylbenzene, and xylenes (BTEX) from PW. However, a less-expensive, modular configuration is needed for field use. A modular system will allow the field operator to add or subtract SMZ filters as needed to accommodate site specific conditions, and to swap out used filters easily in a multi-unit system. This test demonstrated the use of a commercial filter housing with a simple flow modification and packed with SMZ for removing BTEX from a PW source in College Station, Texas. The system will be tested in June 2012 at a field site in Pennsylvania for treating frac-flowback waters. The goals of this test are: (1) to determine sorption efficiency of BTEX in the new configuration; and (2) to observe the range of flow rates, backpressures, and total volume treated at a given flow rate.

  17. Superfund Record of Decision (EPA Region 7): Vogel Paint and Wax, Maurice, IA. (First remedial action), September 1989. Final report

    SciTech Connect (OSTI)

    Not Available

    1989-09-20

    The Vogel Paint and Wax (VPW) site is an approximately two-acre disposal area two miles southwest of the town of Maurice, in Sioux County, Iowa. Adjacent land uses are primarily agricultural; however, several private residences are within one-quarter mile of the site. A surficial sand and gravel aquifer underlies the site and supplies nearby private wells and the Southern Sioux County Rural Water System, located a mile and one half southeast of the site. Paint sludge, resins, solvents, and other paint-manufacturing wastes were disposed of at the site between 1971 and 1979. VPW records indicate that approximately 43,000 gallons of aliphatic and aromatic hydrocarbons and 6,000 pounds of metals waste were buried at the site. The primary contaminants of concern affecting the soil and ground water are VOCs including benzene, toluene, and xylenes; and metals including chromium and lead. The selected remedial action for this site includes excavation of contaminated soil and separation of solid and liquid wastes; onsite bioremediation of 3,000 cubic yards of the contaminated soil in a fully contained surface impoundment unit, or onsite thermal treatment if soil contains high metal content; and stabilization of treated soil, if necessary to prevent leaching of metals, followed by disposal in the excavated area.

  18. Secondary Organic Aerosol Formation From Aromatic Hydrocarbon

    E-Print Network [OSTI]

    Tang, Ping

    2013-01-01

    Sources and Role in Atmospheric Chemistry. Science 276,2.5. Journal of Atmospheric Chemistry 47, 79–100. Kleinman,toluene and benzene. Atmospheric Chemistry and Physics 7,

  19. 8, 1182111851, 2008 VOCs during 2006

    E-Print Network [OSTI]

    Boyer, Edmond

    the campaign and many species were quantified including methanol, acetaldehyde, toluene, the sum of C2 benzenes patterns and their origins. Diurnal profiles of weekday10 and weekend/holiday aromatic VOC concentrations

  20. Atmos. Chem. Phys., 9, 467481, 2009 www.atmos-chem-phys.net/9/467/2009/

    E-Print Network [OSTI]

    Meskhidze, Nicholas

    and many species were quantified including methanol, acetalde- hyde, toluene, the sum of C2 benzenes, and their origins. Diurnal profiles of weekday and weekend/holiday aromatic VOC concentrations showed the influence

  1. Dynamics of Solvated Electrons in Clusters Ryan M. Young,

    E-Print Network [OSTI]

    Neumark, Daniel M.

    in Water-Based Cluster Anions 5561 3.3. Dynamics in Halide-Water Clusters 5563 4. Methanol 5564 5. Ammonia 5567 6. Acetonitrile and Primary Amides 5568 7. Benzene, Toluene, and Other Aromatic Solvents 5571 8

  2. Organometallic chemistry of metal surfaces

    SciTech Connect (OSTI)

    Muetterties, E.L.

    1981-06-01

    The organometallic chemistry of metal surfaces is defined as a function of surface crystallography and of surface composition for a set of cyclic hydrocarbons that include benzene, toluene, cyclohexadienes, cyclohexene, cyclohexane, cyclooctatetraene, cyclooctadienes, cyclooctadiene, cycloheptatriene and cyclobutane. 12 figures.

  3. Radical anionic versus neutral 2,2'-bipyridyl coordination in uranium complexes supported by amide and ketimide ligands.

    E-Print Network [OSTI]

    Diaconescu, PL; Cummins, CC

    2015-01-01

    the organometallic chemistry of uranium. The radical anionicof Chemistry 2012 Journal Name present 2.4(9) at the uraniumChemistry 2013 Since our initial examples, others have also reported bridging benzene or toluene uranium

  4. Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons

    E-Print Network [OSTI]

    Chickos, James S.

    values for these thermochemical properties and for the enthalpies of formation in the gas state at T=298Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons María Victoria Experimental thermochemical properties of benzene, toluene, and 63 polycyclic aro- matic hydrocarbons

  5. Experiment 6. QUANTINTATIVE ANALYSIS OF XYLENES USING IR SPECTROSCOPY

    E-Print Network [OSTI]

    Nazarenko, Alexander

    with a syringe full of the solvent. Dry the cell. 2. Refill the clean, dry sample cell with solution #1 and run syringe for loading sealed infrared cells. 4. A 0.1 mm sealed IR cell. These cells are kept version of the baseline technique to the unknown and standards. II Sealed Cells. The sealed cells used

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

    DOE Patents [OSTI]

    Steinberg, M.; Fallon, P.

    1984-02-15

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

  7. APPLIED AND ENVIRONMENTAL MICROBIOLOGY, 0099-2240/98/$04.00 0

    E-Print Network [OSTI]

    Wood, Thomas K.

    oxidizes toluene and o-xylene, was examined for its ability to degrade the environmental pollutants, phenol, 2,4-dichlo- rophenol, 2,4,5-trichlorophenol, 2,4,6-trichlorophenol, 2,3,5,6-tetrachlorophenol, and 2,3,4,5,6-pentachloro- phenol. Escherichia coli JM109 that expressed ToMO from genes on plasmid p

  8. Functionalization/passivation of porous graphitic carbon with di-tert-amylperoxide

    SciTech Connect (OSTI)

    Jensen, David S.; Gupta, Vipul; Olsen, Rebecca E.; Miller, Alex T.; Davis, Robert C.; Ess, Daniel; Zhu, Zihua; Vail, Michael A.; Dadson, Andrew; Linford, Matthew R.

    2011-11-18

    Porous graphitic carbon (PGC) particles were functionalized/passivated in situ in packed beds at elevated temperature with neat di-tert-amylperoxide (DTAP) in a column oven. The performance of these particles for high performance liquid chromatography (HPLC) was assayed before and after this chemistry with the following analytes: benzene, toluene, ethyl benzene, n-propyl benzene, n-butyl benzene, p-xylene, phenol, 4-methylphenol, phenetole, 3,5-xylenol, and anisole. After the first functionalization/passivation, the retention factors, k, of these compounds decreased by about 5% and the number of theoretical plates (N) increased by ca. 15%. These values of k then remained roughly constant after a second functionalization/ passivation but a further increase in N was noticed. In addition, after each of the reactions, the peak asymmetries decreased by ca. 15%, for a total of ca. 30%. The columns were then subjected twice to methanol at 100 C for 5 h at 1 mL/min. After these stability tests, the values of k remained roughly constant, the number of plates increased, which is favorable, and the asymmetries rose and then declined, where they remained below the initial values for the unfunctionalized columns. Functionalized and unfunctionalized particles were characterized by scanning electron microscopy and BET measurements, which showed no difference between the functionalized and unfunctionalized materials, and X-ray photoelectron spectroscopy and time-of-flight secondary ion mass spectrometry (ToF-SIMS), where ToF-SIMS suggested some chemical differences between the functionalized and unfunctionalized materials. In particular ToF-SIMS suggested that the expected five-carbon fragments from DTAP exist at higher concentrations on DTAP-functionalized PGC. First principle calculations on model graphitic surfaces suggest that the first addition of a DTAP radical to the surface proceeds in an approximately isothermal or slightly favorable fashion, but that subsequent DTAP additions are then increasingly thermodynamically favorable. Thus, this analysis suggests that the direct functionalization/passivation of PGC with DTAP is plausible. Chemometric analyses of the chromatographic and ToF-SIMS data are also presented.

  9. Chemical and Biological Engineering MPC Introduction

    E-Print Network [OSTI]

    Grossmann, Ignacio E.

    Benzene product CH4 Recycle Toluene CC TC TC Reactor RecycleColumn BenzeneColumn Stabilizer Flash Recycle Evolved independently in the US and France refining industry #12;B. Wayne Bequette How is MPC used? Unit 1 ­ Shell Oil - US Related to techniques developed in France (IDCOM) Large-scale MIMO Formulation

  10. letters to nature NATURE |VOL 411 |28 JUNE 2001 |www.nature.com 1043

    E-Print Network [OSTI]

    Lambin, Xavier

    . Incorporation of oxygen from water into toluene and benzene during anaerobic fermentative transformation. Appl communities associated with anaerobic benzene degradation in a petroleum-contaminated aquifer. Appl. Environ. Hydrocarbon bioremediative potential of (per)chlorate-reducing bacteria. Bioremed. J. 3, 323±334 (1999). 26

  11. Modeling of 1,3-hexadiene, 2,4-hexadiene and 1,4-hexadiene-doped methane flames: Flame modeling, benzene and styrene formation

    SciTech Connect (OSTI)

    Sharma, Sandeep; Harper, Michael R.; Green, William H.

    2010-07-15

    In this work, we have developed a detailed chemical kinetic model and reacting flow simulation for the hexadiene-doped 2-d methane diffusion flames studied experimentally by McEnally and Pfefferle. The GRI-Mech 2.11 methane oxidation and Lawrence Livermore butane oxidation mechanisms were used as the base mechanism to which hexadiene chemistry generated by Reaction Mechanism Generator (RMG) was added. Some important chemically activated pathways leading to aromatic species formation, including the reactions on C{sub 5}H{sub 7}, C{sub 6}H{sub 10}, C{sub 6}H{sub 9}, C{sub 6}H{sub 7}, C{sub 8}H{sub 8} and C{sub 8}H{sub 9} potential energy surfaces, are examined in great detail using quantum chemistry (CBS-QB3) and master equation analysis as implemented in Variflex. An efficient program to solve the doped methane diffusion flame was developed. The solver uses the method of lines to solve the species mass balance equation arising in the diffusion flame. It assumes that the temperature and velocity profiles of the doped flame are the same as those of the undoped flame. The mole fractions of various species as predicted by our model are compared to the experimentally measured mole fractions. The agreement between theory and experiments is quite good for most molecules. The added hexadiene dopants to the flame decompose to produce significant amount of cyclopentadienyl radical, which combines with methyl radical to produce benzene. We also show that styrene is formed primarily by recombination of cyclopentadienyl and propargyl radicals, a pathway which to our knowledge, has not been included in prior flame simulations. (author)

  12. Treatment of Produced Water Using a Surfactant Modified Zeolite/Vapor Phase Bioreactor System

    SciTech Connect (OSTI)

    Lynn E. Katz; Kerry A. Kinney; Robert S. Bowman; Enid J. Sullivan; Soondong Kwon; Elaine B. Darby; Li-Jung Chen; Craig R. Altare

    2006-01-31

    Co-produced water from the oil and gas industry accounts for a significant waste stream in the United States. Produced waters typically contain a high total dissolved solids content, dissolved organic constituents such as benzene and toluene, an oil and grease component as well as chemicals added during the oil-production process. It has been estimated that a total of 14 billion barrels of produced water were generated in 2002 from onshore operations (Veil, 2004). Although much of this produced water is disposed via reinjection, environmental and cost considerations can make surface discharge of this water a more practical means of disposal. In addition, reinjection is not always a feasible option because of geographic, economic, or regulatory considerations. In these situations, it may be desirable, and often necessary from a regulatory viewpoint, to treat produced water before discharge. It may also be feasible to treat waters that slightly exceed regulatory limits for re-use in arid or drought-prone areas, rather than losing them to reinjection. A previous project conducted under DOE Contract DE-AC26-99BC15221 demonstrated that surfactant modified zeolite (SMZ) represents a potential treatment technology for produced water containing BTEX. Laboratory and field experiments suggest that: (1) sorption of benzene, toluene, ethylbenzene and xylenes (BTEX) to SMZ follows linear isotherms in which sorption increases with increasing solute hydrophobicity; (2) the presence of high salt concentrations substantially increases the capacity of the SMZ for BTEX; (3) competitive sorption among the BTEX compounds is negligible; and, (4) complete recovery of the SMZ sorption capacity for BTEX can be achieved by air sparging the SMZ. This report summarizes research for a follow on project to optimize the regeneration process for multiple sorption/regeneration cycles, and to develop and incorporate a vapor phase bioreactor (VPB) system for treatment of the off-gas generated during air sparging. To this end, we conducted batch and column laboratory SMZ and VPB experiments with synthetic and actual produced waters. Based on the results of the laboratory testing, a pilot scale study was designed and conducted to evaluate the combined SMZ/VPB process. An economic and regulatory feasibility analysis was also completed as part of the current study to assess the viability of the process for various water re-use options.

  13. Treatment of Methyl tert-Butyl Ether Vapors in Biotrickling Filters. 1.

    E-Print Network [OSTI]

    byproducts in either the gas or the liquid phase. They also exhibited a very high specific degradation and leaking pipe- lines. In the past few years, several studies have been conducted to determine if natural, ethyl benzene, and xylene (BTEX) plumes, with in most cases no clear signs of natural attenuation (2

  14. Is It Homogeneous or Heterogeneous Catalysis Derived from [RhCp*Cl2]2? In Operando-XAFS, Kinetic and Crucial Kinetic Poisoning Evidence for Subnanometer Rh4 Cluster-Based Benzene Hydrogenation Catalysis

    SciTech Connect (OSTI)

    Bayram, Ercan; Linehan, John C.; Fulton, John L.; Roberts, John A.; Szymczak, Nathaniel; Smurthwaite, Tricia D.; Ozkar, Saim; Balasubramanian, Mahalingam; Finke, Richard G.

    2011-11-23

    Determining the true, kinetically dominant catalytically active species, in the classic benzene hydrogenation system pioneered by Maitlis and co-workers 34 years ago starting with [RhCp*Cl2]2 (Cp* = [{eta}5-C5(CH3)5]), has proven to be one of the most challenging case studies in the quest to distinguish single-metal-based 'homogeneous' from polymetallic, 'heterogeneous' catalysis. The reason, this study will show, is the previous failure to use the proper combination of (i) operando spectroscopy to determine the dominant form(s) of the precatalyst's mass under catalysis (i.e., operating) conditions, plus then and crucially also (ii) the previous lack of the necessary kinetic studies, catalysis being a 'wholly kinetic phenomenon' as J. Halpern long ago noted. An important contribution from this study will be to reveal the power of quantitiative kinetic poisoning experiments for distinguishing single-metal, or in this case subnanometer Rh4 cluster-based catalysis from larger, polymetallic Rh(0)n nanoparticle catalysis, at least under favorable conditions. The combined operando-XAFS (X-ray absorption fine structure) spectroscopy and kinetic evidences provide a compelling case for Rh4-based, with average stoichiometry 'Rh4Cp*2.4Cl4Hc', benzene hydrogenation catalysis in 2-propanol with added Et3N and at 100 C and 50 atm initial H2 pressure. The results also reveal, however, that if even ca. 1.4% of the total soluble Rh(0)n had formed nanoparticles, then those Rh(0)n nanoparticles would have been able to account for all the observed benzene hydrogenation catalytic rate (using commercial, ca. 2 nm, polyethyleneglycol-dodecylether hydrosol stabilized Rh(0)n nanoparticles as a model system). The results 'especially the poisoning methodology developed and employed' are of significant, broader interest since determining the nature of the true catalyst continues to be a central, often vexing issue in any and all catalytic reactions. The results are also of fundamental interest in that they add to a growing body of evidence indicating that certain, appropriately ligated, coordinatively unsaturated, subnanometer M4 transition-metal clusters can be relatively robust catalysts. Also demonstrated herein is that Rh4 clusters are poisoned by Hg(0), demonstrating for the first time that the classic Hg(0) poisoning test of 'homogeneous' vs 'heterogeneous'catalysts cannot distinguish Rh4-based subnanometer catalysts from Rh(0)n nanoparticle catalysts, at least for the present examples of these two specific, Rh-based catalysts.

  15. Method of uranium reclamation from aqueous systems by reactive ion exchange. [US DOE patent application; anion exchange resin of copolymerized divinyl-benzene and styrene having quarternary ammonium groups and bicarbonate ligands

    DOE Patents [OSTI]

    Maya, L.

    1981-11-05

    A reactive ion exchange method for separation and recovery of values of uranium, neptunium, plutonium, or americium from substantially neutral aqueous systems of said metals comprises contacting said system with an effective amount of a basic anion exchange resin of copolymerized divinyl-benzene and styrene having quarternary ammonium groups and bicarbonate ligands to achieve nearly 100% sorption of said actinyl ion onto said resin and an aqueous system practically free of said actinyl ions. The method is operational over an extensive range of concentrations from about 10/sup -6/ M to 1.0 M actinyl ion and a pH range of about 4 to 7. The method has particulr application to treatment of waste streams from Purex-type nuclear fuel reprocessing facilities and hydrometallurgical processes involving U, Np, P, or Am.

  16. A lean methane premixed laminar flame doped with components of diesel fuel part III: Indane and comparison between n-butylbenzene, n-propylcyclohexane and indane

    SciTech Connect (OSTI)

    Pousse, E.; Tian, Z.Y.; Glaude, P.A.; Fournet, R.; Battin-Leclerc, F. [Laboratoire des Reactions et de Genie des Procedes, CNRS, Nancy Universite, 1 rue Grandville, BP 20451, 54001 NANCY Cedex (France)

    2010-07-15

    To better understand the chemistry of the combustion of components of diesel fuel, the structure of a laminar lean premixed methane flame doped with indane has been investigated. The inlet gases contained 7.1% (molar) of methane, 36.8% of oxygen and 0.9% of indane corresponding to an equivalence ratio of 0.67 and a ratio C{sub 10}H{sub 14}/CH{sub 4} of 12.8%. The flame has been stabilized on a burner at a pressure of 6.7 kPa (50 Torr) using argon as diluent, with a gas velocity at the burner of 49.1 cm s{sup -1} at 333 K. Quantified species included the usual methane C{sub 0}-C{sub 2} combustion products, but also 16 C{sub 3}-C{sub 5} non-aromatic hydrocarbons, 6 C{sub 1}-C{sub 3} non-aromatic oxygenated compounds, as well as 22 aromatic products, namely benzene, toluene, xylenes, phenylacetylene, ethylbenzene, styrene, propenylbenzene, allylbenzene, n-propylbenzene, methylstyrenes, ethyltoluenes, trimethylbenzenes, n-butylbenzene, dimethylethylbenzene, indene, methylindenes, methylindane, benzocyclobutene, naphthalene, phenol, benzaldehyde, and benzofuran. A new mechanism for the oxidation of indane was proposed whose predictions were in satisfactory agreement with measured species profiles in both flames and jet-stirred reactor experiments. The main reaction pathways of consumption of indane have been derived from flow rate analyses in the two types of reactors. A comparison of the effect of the addition of three components of diesel fuel, namely indane, n-butylbenzene and n-propylcyclohexane (parts I and II of this series of paper), on the structure of a laminar lean premixed methane flame is also presented. (author)

  17. Intermedia transfer factors for fifteen toxic pollutants released to air basins in California

    SciTech Connect (OSTI)

    McKone, T.E.; Daniels, J.I. [Lawrence Livermore National Lab., CA (United States); Chiao, F.F.; Hsieh, D.P.H. [Univ. of California, Davis, CA (United States)

    1993-10-01

    This report provides a summary definition of the intermedia-transfer factors (ITFs). Methods are discussed for estimating these parameters in the absence of measured values, and the estimation errors inherent in these estimation methods are considered. A detailed summary is provided of measured and estimated ITF values for fifteen air contaminants. They include: 1,3 butadiene; cadmium; cellosolve; cellosolve acetate; chloroform; di-2-ethylhexylphthalate; 1,4-dioxame; hexachlorobenzene; inorganic arsenic; inorganic lead; nickel; tetrachloroethylene; toluene; toluene-2,4-diisocyanate; and 1,3-xylene. Recommendations are made regarding the expected value and variance in these values for use in exposure models.

  18. Model reaction for the in situ characterization of the hydrogenating and acid properties of industrial hydrocracking catalysts

    SciTech Connect (OSTI)

    Guisnet, M.; Thomazeau, C.; Lemberton, J.L. [Laboratoire de Catalyse en Chimie Organique, Poitiers (France)] [Laboratoire de Catalyse en Chimie Organique, Poitiers (France); Mignard, S. [Institut Francais du Petrole, Rueil-Malmaison (France)] [Institut Francais du Petrole, Rueil-Malmaison (France)

    1995-01-01

    A kinetic study of o-xylene transformation was carried out on a sulfided NiMo on Y zeolite catalyst during the hydrocracking of a model compound (n-heptane) under the following conditions of the process: high hydrogen pressure (5.7 MPa), presence of nitrogen and sulfur-containing compounds. o-Xylene inhibits n-heptane transformation, which can be explained by a competition for the adsorption on the acid sites between o-xylene and the olefinic intermediates of hydrocracking. The products of o-xylene transformation are the following: p- and m-xylenes (isomerization), toluene and trimethylbenzenes (disproportionation), and saturated C{sub 8} naphthenes (dimethylcyclohexane and trimethylcyclopentanes). It is shown that 1,3- and 1,4-dimethylcyclohexanes (and trimethylcyclopentanes) result from the isomerization of m- and p-xylenes. Therefore, the hydrogenating activity of hydrocracking catalysts can be characterized by the formation of dimethylyclohexanes and trimethylcyclopentanes. Furthermore, the isomerization of xylenes, which occurs through an acid mechanism, can be used for characterizing the acid activity of hydrocracking catalysts. This is not the case for disproportion whose rate depends on hydrogen pressure. The validity of o-xylene transformation for characterizing the acid and hydrogenating activities of bifunctional hydrocracking catalysts was confirmed by the use of a series of catalysts having either the same content of NiMo and different contents of zeolite or the same content of zeolite and different contents of NiMo. While the isomerization activity is strictly proportional to the zeolite content and independent of the NiMo content, and the hydrogenating activity is proportional to the NiMo content and independent of the zeolite content. 27 refs., 17 figs., 3 tabs.

  19. Effect of uncertain hydraulic conductivity on the fate and transport of BTEX compounds at a field site

    SciTech Connect (OSTI)

    Lu, Guoping; Zheng, Chunmiao; Wolfsberg, Andrew

    2002-01-05

    A Monte Carlo analysis was conducted to investigate the effect of uncertain hydraulic conductivity on the fate and transport of BTEX compounds (benzene, toluene, ethyl benzene, and xylene) at a field site on Hill Air Force Base, Utah. Microbially mediated BTEX degradation has occurred at the site through multiple terminal electron-accepting processes, including aerobic respiration, denitrification, Fe(III) reduction, sulfate reduction, and methanogenesis degradation. Multiple realizations of the hydraulic conductivity field were generated and substituted into a multispecies reactive transport model developed and calibrated for the Hill AFB site in a previous study. Simulation results show that the calculated total BTEX masses (released from a constant-concentration source) that remain in the aquifer at the end of the simulation period statistically follow a lognormal distribution. In the first analysis (base case), the calculated total BTEX mass varies from a minimum of 12% less and a maximum of 60% more than that of the previously calibrated model. This suggests that the uncertainty in hydraulic conductivity can lead to significant uncertainties in modeling the fate and transport of BTEX. Geometric analyses of calculated plume configurations show that a higher BTEX mass is associated with wider lateral spreading, while a lower mass is associated with longer longitudinal extension. More BTEX mass in the aquifer causes either a large depletion of dissolved oxygen (DO) and NO{sub 3}{sup -}, or a large depletion of DO and a large production of Fe{sup 2+}, with moderately depleted NO{sub 3}{sup -}. In an additional analysis, the effect of varying degrees of aquifer heterogeneity and associated uncertainty is examined by considering hydraulic conductivity with different variances and correlation lengths. An increase in variance leads to a higher average BTEX mass in the aquifer, while an increase in correlation length results in a lower average. This observation is explained by relevant partitioning of BTEX into the aquifer from the LNAPL source. Although these findings may only be applicable to the field conditions considered in this study, the methodology used and insights gained are of general interest and relevance to other fuel-hydrocarbon natural-attenuation sites.

  20. Infrared identification of the {sigma}-complex of Cl-C{sub 6}H{sub 6} in the reaction of chlorine atom and benzene in solid para-hydrogen

    SciTech Connect (OSTI)

    Bahou, Mohammed; Witek, Henryk; Lee, Yuan-Pern

    2013-02-21

    The reaction of a chlorine atom with benzene (C{sub 6}H{sub 6}) is important in organic chemistry, especially in site-selective chlorination reactions, but its product has been a subject of debate for five decades. Previous experimental and theoretical studies provide no concrete conclusion on whether the product is a {pi}- or {sigma}-form of the Cl-C{sub 6}H{sub 6} complex. We took advantage of the diminished cage effect of para-hydrogen (p-H{sub 2}) to produce Cl in situ to react with C{sub 6}H{sub 6} (or C{sub 6}D{sub 6}) upon photolysis of a Cl{sub 2}/C{sub 6}H{sub 6} (or C{sub 6}D{sub 6})/p-H{sub 2} matrix at 3.2 K. The infrared spectrum, showing intense lines at 1430.5, 833.6, 719.8, 617.0, and 577.4 cm{sup -1}, and several weaker ones for Cl-C{sub 6}H{sub 6}, and the deuterium shifts of observed new lines unambiguously indicate that the product is a 6-chlorocyclohexadienyl radical, i.e., the {sigma}-complex of Cl-C{sub 6}H{sub 6}. Observation of the {sigma}-complex rather than the {pi}-complex indicates that the {sigma}-complex is more stable in solid p-H{sub 2} at 3.2 K. The spectral information is crucial for further investigations of the Cl + C{sub 6}H{sub 6} reaction either in the gaseous or solution phase.

  1. Published: March 08, 2011 r 2011 American Chemical Society 1597 dx.doi.org/10.1021/ef101522w |Energy Fuels 2011, 25, 15971604

    E-Print Network [OSTI]

    Zare, Richard N.

    desorption by irradiation with the 10.6 m output of a CO2 laser followed by single-photon ionization is island-like. ' INTRODUCTION Asphaltenes compose a fraction of petroleum defined by their insolubility in n-pentane or n-heptane and solubility in benzene or toluene. This fraction is a very complex mixture

  2. Intelligent fuzzy supervisory control for distillation columns 

    E-Print Network [OSTI]

    Santhanam, Srinivasan

    1993-01-01

    (disturbance) and the response of the top tray temperature(controlled variable). This thesis will also outline a simulation software to characterize a benzene-toluene binary distillation column and an X-window based Graphical User Interface to run the simulation....

  3. SUPPLEMENTARY MATERIAL OF THE ARTICLE: Volatile Organic Compounds in the Western Mediterranean Basin

    E-Print Network [OSTI]

    Meskhidze, Nicholas

    and no correlation with solar radiation. On the contrary, monoterpenes and aromatics had no correlation acid Acetone Ethanol Metha- nol Isoprene MVK/ MACR Mono- terpenes Benzene Toluene C8- aromatics Aceto.60 0.74 0.77 ns 0.30 0.32, -0.33 Ethanol 0.94 0.91 0.85 - - - - - - - - - - - - - - - Methanol 0.80 0

  4. Atmos. Chem. Phys., 9, 46774697, 2009 www.atmos-chem-phys.net/9/4677/2009/

    E-Print Network [OSTI]

    Meskhidze, Nicholas

    : methyl vinyl ke- tone (MVK) plus methacrolein (MACR), methanol, acetone, methyl ethyl ketone (MEK), acetaldehyde, and acetic acid), and aromatic compounds (benzene, toluene, C8 and C9 aro- matics). Time series-annual comparisons of mean summer and winter diurnal profiles are shown. Methanol and acetone exhibit the highest

  5. Cey. J. Sci. (Bio. Sci.) 35 (1): 25-39, 2006 PHYTOREMEDIATION: AN AFFORDABLE GREEN TECHNOLOGY FOR THE

    E-Print Network [OSTI]

    Rajakaruna, Nishanta

    -driven, green technology is often favored over more conventional methods of clean-up due to its low cost, low and Schnoor, 1997), explosives such as trinitrotoluene (TNT) (Hughes et al., 1997), hydrocarbons such as oil, gasoline, benzene, toluene, and polycyclic aromatic hydrocarbons (PAHs) (Schnoor et al., 1995, Aprill

  6. The influence of initial soil moisture content on the fate of xylene applies to soil 

    E-Print Network [OSTI]

    Aurelius, Marcus William

    1985-01-01

    based on past research. The existing data base concerning the fate of organic chemicals in soil environments deals -1 chiefly with the fate of pesticides present in the mg kg concen- tration range (Spencer et al. , 1973) . Since leaks and spills often.... , Montana State University Chairman of Advisory Committee: Dr. K. W, Brown Organic chemicals are often spilled on soil either accidentally or intentionally and are often found in subsurface environments, hence posing long term threats to human health...

  7. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

    SciTech Connect (OSTI)

    Maranzana, Andrea E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it Giordana, Anna E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it Indarto, Antonius Tonachini, Glauco; Barone, Vincenzo E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it; Causà, Mauro E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it; Pavone, Michele E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it

    2013-12-28

    Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ?E{sub AB}. Counterpoise-corrected interaction energies ?E{sub AB} are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A?B complexes are carried out, using the B3LYP-D, ?B97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [E{sub MP2/CBS}] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ?E{sub CC-MP}, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ?E{sub AB} with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol{sup ?1}. The zero-point vibrational energy corrected estimates ?(E{sub AB}+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D{sub 0} measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three ??? associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms)

  8. Development of a Hydrogasification Process for Co-Production of Substitute Natural Gas (SNG) and Electric Power from Western Coals

    SciTech Connect (OSTI)

    Sun, Xiaolei; Rink, Nancy

    2011-04-30

    This report presents the results of the research and development conducted on an Advanced Hydrogasification Process (AHP) conceived and developed by Arizona Public Service Company (APS) under U.S. Department of Energy (DOE) contract: DE-FC26-06NT42759 for Substitute Natural Gas (SNG) production from western coal. A double-wall (i.e., a hydrogasification contained within a pressure shell) down-flow hydrogasification reactor was designed, engineered, constructed, commissioned and operated by APS, Phoenix, AZ. The reactor is ASME-certified under Section VIII with a rating of 1150 pounds per square inch gage (psig) maximum allowable working pressure at 1950 degrees Fahrenheit ({degrees}F). The reaction zone had a 1.75 inch inner diameter and 13 feet length. The initial testing of a sub-bituminous coal demonstrated ~ 50% carbon conversion and ~10% methane yield in the product gas under 1625{degrees}F, 1000 psig pressure, with a 11 seconds (s) residence time, and 0.4 hydrogen-to-coal mass ratio. Liquid by-products mainly contained Benzene, Toluene, Xylene (BTX) and tar. Char collected from the bottom of the reactor had 9000-British thermal units per pound (Btu/lb) heating value. A three-dimensional (3D) computational fluid dynamic model simulation of the hydrodynamics around the reactor head was utilized to design the nozzles for injecting the hydrogen into the gasifier to optimize gas-solid mixing to achieve improved carbon conversion. The report also presents the evaluation of using algae for carbon dioxide (CO{sub 2}) management and biofuel production. Nannochloropsis, Selenastrum and Scenedesmus were determined to be the best algae strains for the project purpose and were studied in an outdoor system which included a 6-meter (6M) radius cultivator with a total surface area of 113 square meters (m{sup 2}) and a total culture volume between 10,000 to 15,000 liters (L); a CO{sub 2} on-demand feeding system; an on-line data collection system for temperature, pH, Photosynthetically Activate Radiation (PAR) and dissolved oxygen (DO); and a ~2 gallons per minute (gpm) algae culture dewatering system. Among the three algae strains, Scenedesmus showed the most tolerance to temperature and irradiance conditions in Phoenix and the best self-settling characteristics. Experimental findings and operational strategies determined through these tests guided the operation of the algae cultivation system for the scale-up study. Effect of power plant flue gas, especially heavy metals, on algae growth and biomass adsorption were evaluated as well.

  9. Sorption of selected volatile organic constituents of jet fuels and solvents on natural sorbents from gas and solutions phases. Final report, April 1985-September 1987

    SciTech Connect (OSTI)

    Rao, P.S.; Rhue, R.D.; Johnson, C.T.; Oguada, R.A.

    1988-08-01

    Sorption of selected volatile organic constituents (VOC) of jet fuels and solvents on several natural sorbents from the gas and aqueous phases was investigated. The sorbates studied were: trans-1,2-dichloroethylene; 1,2-dichloroethane; trichloroethylene; 1,1,2,2-tetrachloroethane; toluene; ethylbenzene; p-xylene; o-xylene; and cyclohexane. The sorbents used included clays (kaolin, montmorillonite, SAz-1), soils (Webster and Oldsmar), and aquifer materials (Borden and Lula). Sorption from the vapor phase was studied using three techniques; the headspace analysis method, dynamic-flow method, and a gas chromatographic method. Sorption of VOC on anhydrous sorbents and sorbents in equilibrium with water at different relative humidities was examined. The energetics of sorption were characterized by measuring VOC sorption at several temperatures.

  10. Process to recycle shredder residue

    DOE Patents [OSTI]

    Jody, Bassam J. (Chicago, IL); Daniels, Edward J. (Oak Lawn, IL); Bonsignore, Patrick V. (Channahon, IL)

    2001-01-01

    A system and process for recycling shredder residue, in which separating any polyurethane foam materials are first separated. Then separate a fines fraction of less than about 1/4 inch leaving a plastics-rich fraction. Thereafter, the plastics rich fraction is sequentially contacted with a series of solvents beginning with one or more of hexane or an alcohol to remove automotive fluids; acetone to remove ABS; one or more of EDC, THF or a ketone having a boiling point of not greater than about 125.degree. C. to remove PVC; and one or more of xylene or toluene to remove polypropylene and polyethylene. The solvents are recovered and recycled.

  11. Co-treatment of VOCs in low-pH sulfide biofilters

    SciTech Connect (OSTI)

    Devinny, J.S.; Chitwood, D.E.; Choi, D.S.

    1999-07-01

    Biofiltration of off-gases from wastewater treatment plants requires removal of sulfides and volatile organic compounds. Sulfides are readily removed in low-pH biofilters filled with inorganic media. If the same biofilter could simultaneously remove the volatile organic compounds, an efficient single-step system would be possible. Laboratory work on co-treatment of toluene and sulfides, and fieldwork on several volatile compounds indicate that this is possible. Removals of over 90% of toluene, xylene, acetone, methanol, and ethylbenzene should be possible with an empty bed contact time of 60 s. Methyl tert-butyl ether, isopentane, chloroform and methylene chloride were removed with lower but still substantial efficiencies. Biofilters operated at steady state but non-neutral pHs represent a promising avenue of research.

  12. Chemistry of Furan Conversion into Aromatics and Olefins over HZSM-5: A Model Biomass Conversion Reaction

    SciTech Connect (OSTI)

    Cheng, Yu-Ting; Huber, George W.

    2011-06-03

    The conversion of furan (a model of cellulosic biomass) over HZSM-5 was investigated in a thermogravimetric analysis–mass spectrometry system, in situ Fourier transform infrared analysis, and in a continuous-flow fixed-bed reactor. Furan adsorbed as oligomers at room temperature with a 1.73 of adsorbed furan/Al ratio. These oligomers were polycyclic aromatic compounds that were converted to CO, CO?, aromatics, and olefins at temperatures from 400 to 600 °C. Aromatics (e.g., benzene, toluene, and naphthalene), oligomer isomers (e.g., benzofuran, 2,2-methylenebisfuran, and benzodioxane), and heavy oxygenates (C??{sub +} oligomers) were identified as intermediates formed inside HZSM-5 at different reaction temperatures. During furan conversion, graphite-type coke formed on the catalyst surface, which caused the aromatics and olefins formation to deactivate within the first 30 min of time on-stream. We have measured the effects of space velocity and temperature for furan conversion to help us understand the chemistry of biomass conversion inside zeolite catalysts. The major products for furan conversion included CO, CO?, allene, C?–C? olefins, benzene, toluene, styrene, benzofuran, indene, and naphthalene. The aromatics (benzene and toluene) and olefins (ethylene and propylene) selectivity decreased with increasing space velocity. Unsaturated hydrocarbons such as allene, cyclopentadiene, and aromatics selectivity increased with increasing space velocity. The product distribution was selective to olefins and CO at high temperatures (650 °C) but was selective to aromatics (benzene and toluene) at intermediate temperatures (450–600 °C). At low temperatures (450 °C), benzofuran and coke contributed 60% of the carbon selectivity. Several different reactions were occurring for furan conversion over zeolites. Some important reactions that we have identified in this study include Diels–Alder condensation (e.g., two furans form benzofuran and water), decarbonylation (e.g., furan forms CO and allene), oligomerization (allene forms olefins and aromatics plus hydrogen), and alkylation (e.g., furan plus olefins). The product distribution was far from thermodynamic equilibrium.

  13. A SPRAY REACTOR CONCEPT FOR CATALYTIC OXIDATION OF P-XYLENE TO PRODUCE HIGH-PURITY TEREPHTHALIC ACID

    E-Print Network [OSTI]

    Li, Meng

    2013-08-31

    Terephthalic acid (TPA), with current annual world capacity of exceeding 50 million metric tons, is a commercially important chemical used primarily in the manufacture of polyesters. A spray reactor in which the liquid phase, containing dissolved p...

  14. Cobalt Catalyst Heterogenized on SBA-15 for p-Xylene Oxidation David Raju Burri, Ki-Won Jun,

    E-Print Network [OSTI]

    Kim, Ji Man

    was filtered and dried at 353 K in a vacuum oven overnight. The product was then slurried in ethanol under reflux condition, filtered, washed with ethanol and dried at 393 K in an oven. The washing resulted materials.1 Cobalt based homogeneous catalytic systems are widely used for this reaction.2 However

  15. Volatile Organic Emissions from Carpets

    E-Print Network [OSTI]

    Hodgson, A.T.

    2008-01-01

    Field-study Carpet o o Styrene 4-Phenylcyclohexene o o o o om-,p-Xylene· Styrene o-Xylene 4-Phenylcyclohexene 4-m-,p-Xylene· Styrene o-Xylene 4- Phenylcyclohexene 4-

  16. & CH Activation Rhodium Bis(quinolinyl)benzene Complexes for Methane

    E-Print Network [OSTI]

    Goddard III, William A.

    on using the steam-methane reformation process to convert it to syngas (a CO and H2 mixture catalytic process, many ligand frameworks have been explored for the Pt system,[6] and efforts have been

  17. Recovery of benzene in an organic vapor monitor 

    E-Print Network [OSTI]

    Krenek, Gregory Joel

    1980-01-01

    . Melcher, R . G. , R. R. Langer, and R . O. Kagel: Criterial for the Evaluation of Methods for the Collection of Or- ganic Pollutents in Air Using Solid Sorbents. Am. Ind. H . Assoc. J. May, 1 978. 3. Ledoux, E. : Va or Adsor tion. Chemical Publishing Co.... I would also like to thank Dr. Leon Anders of the 3M Company for the help he has given me. A special thanks must also go to Rod Simmons for the time and services he gave. DEDICATION This thesis is dedicated with love to my Mom, Dad and wife...

  18. Cu(PPh3)3Br Cs2CO3, toluene

    E-Print Network [OSTI]

    Venkataraman, Dhandapani "DV"

    active ligands to date with palladium(0),10 we were unable to synthe- size a triphenylamine, which had eluded us using the palladium chemistry. © 2001 Elsevier Science Ltd. All rights reserved palladium(0)-catalyzed aryl coupling are the more commonly used methods.5­12 The Ullmann cou- pling often

  19. Desorption efficiencies of toluene and n-butanol in an organic vapor monitor 

    E-Print Network [OSTI]

    Heaney, Mary Ann

    1979-01-01

    to be due to the physical and chemical nature cf ihe sorbent' ACKNOWLEDGER~ NTS I wish to express my thanks and appreciation to my committee members Dry Richard 3 ~ Konzen, Dr. W. L. Johnston and Dry Alan R. Hanks for their a . istance in the prepara...?"oc:"i manta) Value !?; cover y oe f1c1ent 1'%co. I-i aj Val 'e De so~ pt1on Efficiency Vapol (7 m /m3 70 o5 7+ 178 mg/m3 212 207 178 mg/m3 342 356 350 . 56 ul . 56 . 51 ~ 9A , Q-', =93 7P ~ 73 . 66 ~ 7', '82 mg/'m3 ?93 mg/m3...

  20. Photoacoustic signal saturation and optical limiting in C70-toluene solution

    E-Print Network [OSTI]

    Harilal, S. S.

    -harmonic generation12 and optical limiting13,14 and self-defocusing of laser beams due to high values of third have unique properties such as relatively high temperature superconductivity,7 photovoltaic response,8

  1. Final Technical Report - Autothermal Styrene Manufacturing Process with Net Export of Energy

    SciTech Connect (OSTI)

    Trubac, Robert , E.; Lin, Feng; Ghosh, Ruma: Greene, Marvin

    2011-11-29

    The overall objectives of the project were to: (a) develop an economically competitive processing technology for styrene monomer (SM) that would reduce process energy requirements by a minimum 25% relative to those of conventional technology while achieving a minimum 10% ROI; and (b) advance the technology towards commercial readiness. This technology is referred to as OMT (Oxymethylation of Toluene). The unique energy savings feature of the OMT technology would be replacement of the conventional benzene and ethylene feedstocks with toluene, methane in natural gas and air or oxygen, the latter of which have much lower specific energy of production values. As an oxidative technology, OMT is a net energy exporter rather than a net energy consumer like the conventional ethylbenzene/styrene (EB/SM) process. OMT plants would ultimately reduce the cost of styrene monomer which in turn will decrease the costs of polystyrene making it perhaps more cost competitive with competing polymers such as polypropylene.

  2. Aerosol characterization study using multi-spectrum remote sensing measurement techniques.

    SciTech Connect (OSTI)

    Glen, Crystal Chanea; Sanchez, Andres L.; Lucero, Gabriel Anthony; Schmitt, Randal L.; Johnson, Mark S.; Tezak, Matthew Stephen; Servantes, Brandon Lee

    2013-09-01

    A unique aerosol flow chamber coupled with a bistatic LIDAR system was implemented to measure the optical scattering cross sections and depolarization ratio of common atmospheric particulates. Each of seven particle types (ammonium sulfate, ammonium nitrate, sodium chloride, potassium chloride, black carbon and Arizona road dust) was aged by three anthropogenically relevant mechanisms: 1. Sulfuric acid deposition, 2. Toluene ozonolysis reactions, and 3. m-Xylene ozonolysis reactions. The results of pure particle scattering properties were compared with their aged equivalents. Results show that as most particles age under industrial plume conditions, their scattering cross sections are similar to pure black carbon, which has significant impacts to our understanding of aerosol impacts on climate. In addition, evidence emerges that suggest chloride-containing aerosols are chemically altered during the organic aging process. Here we present the direct measured scattering cross section and depolarization ratios for pure and aged atmospheric particulates.

  3. Health assessment for Solvent Savers, Chenango County, Lincklaen, New York, Region 2. CERCLIS No. NYD980421176. Preliminary report

    SciTech Connect (OSTI)

    Not Available

    1989-06-30

    The Solvent Savers site, a National Priorities List site, is located on a rural tract of land, in Lincklaen, Chenango County, New York. Organic chemicals found in groundwater include 1,1,1-trichloroethane, trichloroethylene, benzene, toluene, chloroform, phenol, trans-1,2-dichloroethene, and vinyl chloride. Analysis of one on-site soil sample showed the presence of PCBs. Inorganic chemicals (metals) identified in soil samples include cyanide, lead, arsenic and cadmium. The site poses a potential public health threat to residents on private water supplies adjacent to the site, to persons using Mud Creek (i.e., fishing, swimming), and to on-site workers during any remedial work.

  4. Investigation of muonic cascades in organic molecules and the possible application to explosives detection

    SciTech Connect (OSTI)

    Hoteling, Nathan J [Los Alamos National Laboratory; Esch, Ernst I [Los Alamos National Laboratory; Heffner, R [Los Alamos National Laboratory; Jason, A [Los Alamos National Laboratory; Miyadera, H [Los Alamos National Laboratory; Mitchell, L [HEALTH CANADA; Stocki, T [U.S. NAVAL RESEARCH LAB

    2009-01-01

    Initial results from an experiment aimed at studying the muonic x rays from several chemical species is reported. An analysis of spectra obtained from methanol, ethanol, benzene, toluene, and melamine is compared to rudimentary predictions from the Z Law, from which a unique signature is sought based on molecular structure effects. To assess the possible application to explosives detection, the surrogate compound melamine, which has similar molecular structure to common explosives compounds, is compared to other chemicals. The deviation from Z Law predictions is clearly different for this compound, giving evidence for a unique chemical effect.

  5. Superfund Record of Decision (EPA region 5): Seymour Recycling Corporation, Seymour, Indiana, September 1986. Final report

    SciTech Connect (OSTI)

    Not Available

    1986-09-30

    The Seymour Recycling Corporation (SRC) operated a processing center for waste chemicals. Toxic and hazardous wastes, including solvents, metal finishing wastes, and other materials, accumulated on the site in 55-gallon drums, bulk tanks, and other containers. Wastes leaked and spilled from the drums creating fire and odor problems. A Consent Decree resulted in the removal of the upper one foot of contaminated soil from about 75% of the site's surface. Contaminated soil remains, however, and extends throughout the shallow and deep aquifer. The primary contaminants of concern include: VOCs, organics, TCE, DCE, benzene, toluene, and heavy metals. Selected remedies have been proposed and are included.

  6. Tracking a defined route for O[subscript 2] migration in a dioxygen-activating diiron enzyme

    SciTech Connect (OSTI)

    Song, Woon Ju; Gucinski, Grant; Sazinsky, Matthew H.; Lippard, Stephen J. (MIT); (Pomona)

    2011-09-08

    For numerous enzymes reactive toward small gaseous compounds, growing evidence indicates that these substrates diffuse into active site pockets through defined pathways in the protein matrix. Toluene/o-xylene monooxygenase hydroxylase is a dioxygen-activating enzyme. Structural analysis suggests two possible pathways for dioxygen access through the {alpha}-subunit to the diiron center: a channel or a series of hydrophobic cavities. To distinguish which is utilized as the O{sub 2} migration pathway, the dimensions of the cavities and the channel were independently varied by site-directed mutagenesis and confirmed by X-ray crystallography. The rate constants for dioxygen access to the diiron center were derived from the formation rates of a peroxodiiron(III) intermediate, generated upon treatment of the diiron(II) enzyme with O2. This reaction depends on the concentration of dioxygen to the first order. Altering the dimensions of the cavities, but not the channel, changed the rate of dioxygen reactivity with the enzyme. These results strongly suggest that voids comprising the cavities in toluene/o-xylene monooxygenase hydroxylase are not artifacts of protein packing/folding, but rather programmed routes for dioxygen migration through the protein matrix. Because the cavities are not fully connected into the diiron active center in the enzyme resting state, conformational changes will be required to facilitate dioxygen access to the diiron center. We propose that such temporary opening and closing of the cavities may occur in all bacterial multicomponent monooxygenases to control O{sub 2} consumption for efficient catalysis. Our findings suggest that other gas-utilizing enzymes may employ similar structural features to effect substrate passage through a protein matrix.

  7. Henry's law constants for paint solvents and their implications on volatile organic compound emissions from automotive painting

    SciTech Connect (OSTI)

    Kim, B.R.; Kalis, E.M.; DeWulf, T.; Andrews, K.M.

    2000-02-01

    This paper describes experimental results of equilibrium partitioning of several significant paint solvents and formaldehyde between air and water to quantify the potential for capturing and retaining the constituents in spraybooth scrubber water during automotive painting. The compounds studied are toluene, n-butanol, methyl ethyl ketone methyl propyl ketone, methyl isobutyl ketone, methyl amyl ketone, butyl cellosolve, butyl cellosolve acetate, butyl carbitol, and n-methyl-2-pyrrolidinone. A set of field data collected at a Ford Motor Company assembly plant was also analyzed to determine whether data were consistent with the equilibrium phenomenon. The primary findings include: (a) There were more than six orders of magnitude difference in the Henry's law constants among the solvents studied. A solvent with a smaller constant is less easily stripped from water. The Henry's law constants decrease in the following order: toluene and xylenes > methyl ethyl ketone > n-butanol > butyl cellosolve acetate > butyl cellosolve > formaldehyde > butyl carbitol > n-methyl-2-pyrrolidinone. (b) Field data showed accumulation of n-methyl-2-pyrrolidinone and stable concentrations of butyl carbitol, butyl cellosolve, and n-butanol in the paint-sludge pit water during a 2-month period. Stable concentrations indicate a continuous, balanced capture and stripping of the solvents. Data were consistent with measured Henry's law constants. (c) The low Henry's law constant for formaldehyde is the result of the fact that it is hydrated when dissolved in water.

  8. Experience in operating L-35-5 selective hydrocracking unit

    SciTech Connect (OSTI)

    Bortov, V.Y.; Georgievskii, V.Y.; Semenov, V.F.; Shafranskii, E.L.; Shipikin, V.V.; Vasil'eva, M.N.

    1986-01-01

    This paper describes how the L-35-11 unit at the Kuibyshev refinery was converted to the process of selective hydrocracking, using a mixture of raffinates and hexane cut as the feed which enabled high-octane automotive gasolines to be obtained in this refinery. Basic process indices were determined when two fixed runs were made on feed consisting of a mixture of raffinates and hexane cuts in different ratios. The feed for run I was a mixture of benzenetoulene and xylene raffinates, and the feed for run II was a mixture of benzene-toulene raffinate and hexane cut. The principal results from these runs are presented. Poisoning of the catalyst by the sulfur-containing feed was eliminated by treating the catalyst for 4 h in hydrogen-rich gas at the operating temperature. This also restored the catalyst activity almost completely.

  9. Investigation of optical limiting properties of Aluminium nanoparticles prepared by pulsed laser ablation in different carrier media

    SciTech Connect (OSTI)

    Kuladeep, Rajamudili; Jyothi, L.; Narayana Rao, D.; Prakash, P.; Mayank Shekhar, S.; Durga Prasad, M.

    2013-12-28

    In this communication, we carried out the systematic investigation of nonlinear absorption and scattering properties of Aluminium nanoparticles (Al NPs) in various polar and non-polar solvents. Al NPs were synthesized with pulsed Nd:YAG laser operated at 1064 nm by ablating Al target in polar and non-polar liquid environment like chloroform, chlorobenzene, toluene, benzene, and carbon tetrachloride. Synthesized Al NPs colloids of various solvents differ in appearance and UV-Vis extinction spectra exhibit absorption in the UV region. The characterization of Al NPs performed by Transmission electron microscopy (TEM) studies reveal that NPs are made up of a well crystallized Al inner part (bright zone) embedded with an amorphous metal Al shell (dark region). Growth, aggregation, and precipitation mechanisms which influence the optical properties and stability of NPs are found to be related to the dipole moment of the surrounding liquid environment. The nonlinear absorption and scattering studies are performed by open aperture Z-scan technique with 532 nm under nanosecond pulse excitation. The Z-scan measurements are fitted theoretically to estimate both two-photon absorption (TPA) and nonlinear scattering (NLS) coefficients. In polar solvents like chlorobenzene, chloroform synthesized Al NPs exhibited higher TPA, NLS coefficient values, and lower optical limiting threshold values in comparison with partially polar solvent like toluene and non-polar solvents like benzene and carbontetrachloride. These results indicate the potential use of Al NPs as a versatile optical limiting material.

  10. Carbon-Supported bimetallic Pd-Fe catalysts for vapor-phase hydrodeoxygenation of guaiacol

    SciTech Connect (OSTI)

    Sun, Junming; Karim, Ayman M.; Zhang, He; Kovarik, Libor; Li, Xiaohong S.; Hensley, Alyssa; McEwen, Jean-Sabin; Wang, Yong

    2013-10-01

    Abstract Carbon supported metal catalysts (Cu/C, Fe/C, Pd/C, Pt/C, PdFe/C and Ru/C) have been prepared, characterized and tested for vapor-phase hydrodeoxygenation (HDO) of guaiacol (GUA) at atmospheric pressure. Phenol was the major intermediate on all catalysts. Over the noble metal catalysts saturation of the aromatic ring was the major pathway observed at low temperature (250 °C), forming predominantly cyclohexanone and cyclohexanol. Substantial ring opening reaction was observed on Pt/C and Ru/C at higher reaction temperatures (e.g., 350 °C). Base metal catalysts, especially Fe/C, were found to exhibit high HDO activity without ring-saturation or ring-opening with the main products being benzene, phenol along with small amounts of cresol, toluene and trimethylbenzene (TMB). A substantial enhancement in HDO activity was observed on the PdFe/C catalysts. Compared with Fe/C, the yield to oxygen-free aromatic products (i.e., benzene/toluene/TMB) on PdFe/C increased by a factor of four at 350 °C, and by approximately a factor of two (83.2% versus 43.3%) at 450 °C. The enhanced activity of PdFe/C is attributed to the formation of PdFe alloy as evidenced by STEM, EDS and TPR.

  11. Rich methane laminar flames doped with light unsaturated hydrocarbons. Part III : cyclopentene

    E-Print Network [OSTI]

    Gueniche, Hadj-Ali; Fournet, René; Battin-Leclerc, Frédérique

    2008-01-01

    In line with the studies presented in the parts I and II of this paper, the structure of a laminar rich premixed methane flame doped with cyclopentene has been investigated. The gases of this flame contains 15.3% (molar) of methane, 26.7% of oxygen and 2.4% cyclopentene corresponding to an equivalence ratio of 1.79 and a ratio C5H8 / CH4 of 16 %. The flame has been stabilized on a burner at a pressure of 6.7 kPa using argon as dilutant, with a gas velocity at the burner of 36 cm/s at 333 K. The temperature ranged from 627 K close to the burner up to 2027 K. Quantified species included usual methane C0-C2 combustion products, but also propyne, allene, propene, propane, 1-butene, 1,3-butadiene, 1,2-butadiene, vinylacetylene, diacetylene, cyclopentadiene, 1,3-pentadiene, benzene and toluene. A new mechanism for the oxidation of cyclopentene has been proposed. The main reaction pathways of consumption of cyclopentene and of formation of benzene and toluene have been derived from flow rate analyses.

  12. Abstract A recombinant strain of Escherichia coli (JM109/pBZ1260) expressing constitutively toluene-o-

    E-Print Network [OSTI]

    Wood, Thomas K.

    compound. P. stutzeri OX1 was isolated from activated sludge of a wastewater treatment plant (Baggi et alCarty 1997). Both are regulated under the Safe Drinking Water Act to a maximum contaminant level of 5 parts

  13. Chemical Emissions of Residential Materials and Products: Review of Available Information

    E-Print Network [OSTI]

    Willem, Henry

    2010-01-01

    aromatic hydrocarbons (xylene, naphthalene, 4-phenylcyclohexene), terpenes (?-pinene, limonene), alcohol (Texanol, methanol,

  14. Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems

    E-Print Network [OSTI]

    Zheng, L.

    2011-01-01

    brines co-produced with crude oil (Zarrella et al. , 1967)brines co-produced with crude oil (Zarrella et al. , 1967)of Production Condensate Crude oil Crude oil Crude oil Crude

  15. The effect of benzene hexachloride-DDT spray on the insect population and the cotton plant 

    E-Print Network [OSTI]

    Lloyd, Edwin Phillips

    1952-01-01

    , ~ xm ' QV78 SDT 9@ ee Vg @C 30$ ce 9' ee a% eo @g oe ~ $86( SIC ~~ SR @8Dg T~ ?@Sf Hg +VV/ KC ?66Tp SA ~ RC 46"/g QK gN ea p3g ee g@ oe a%68 K+ gag HHQ @op T~ ?~? 9% gVQCg %Pl Q$g IPZ +9 eo /LE ae QX$ ey - P5%4S N ISP %F8 Ns $C, ~ ER Zoma..., q~p SR ~, ~ B% ?6'ggf SET Q+jp RE ~69tjp SKC' ?667$ KSF S~ $6, 8BG / K' F~tkaa 8 8 ? $6, 8~ EST Wee 6 1~ $6, SEC $ EST FcemQetkan Q mm xx (covz. ) Qg CO Qg CQ 9Q, C5 P9W 8@ iNOg BR ?498@@ +4998 $6' . O'Vg ~ ~ Ce RV$' ee 96$ ea A4@ @+ ?WSP...

  16. Benzene TCLP results from saltstone prepared with 2X ITP flowsheet concentrations of phenylborates

    SciTech Connect (OSTI)

    Poirier, M.R.

    2000-07-25

    The Savannah River Site (SRS) teamed with the Pacific Northwest National Laboratory (PNNL), Oak Ridge National Laboratory (ORNL), and ITT Flygt Corporation to conduct a test program evaluating shrouded axial propeller mixers (Flygt mixers) for heel removal in SRS Tank 19. SRS is identifying and investigating techniques to remove sludge heels from waste tanks such as Tank 19.

  17. Hydrologic and geochemical controls on soluble benzene migration in sedimentary basins

    E-Print Network [OSTI]

    Schieber, Juergen

    , 1999). These anomalies have been attributed to vertical migration of (separate phase) BTEX gases from that do not intersect with the typical geothermal gradients of sedimentary basins (Aljoe et al. 1986

  18. Formation of the diphenyl molecule in the crossed beam reaction of phenyl radicals with benzene

    E-Print Network [OSTI]

    Kaiser, Ralf I.

    aromatic hydrocarbons4,5 PAHs and carbonaceous nanoparticles in circumstellar envelopes of carbon stars and carbonaceous nanoparticles are also serious water pollut- ants of marine ecosystems10 and bioaccumulate, they have been further linked to soil contamination,12 food poisoning, liver lesions, and tumor growth

  19. Gaussian Process Model for Extrapolation of Scattering Observables for Complex Molecules: from Benzene to Benzonitrile

    E-Print Network [OSTI]

    Cui, Jie; Krems, Roman V

    2015-01-01

    We consider a problem of extrapolating the collision properties of a large polyatomic molecule A-H to make predictions of the dynamical properties for another molecule related to A-H by the substitution of the H atom with a small molecular group X, without explicitly computing the potential energy surface for A-X. We assume that the effect of the $-$H $\\rightarrow$ $-$X substitution is embodied in a multidimensional function with unknown parameters characterizing the change of the potential energy surface. We propose to apply the Gaussian Process model to determine the dependence of the dynamical observables on the unknown parameters. This can be used to produce an interval of the observable values that corresponds to physical variations of the potential parameters. We show that the Gaussian Process model combined with classical trajectory calculations can be used to obtain the dependence of the cross sections for collisions of C$_6$H$_5$CN with He on the unknown parameters describing the interaction of the H...

  20. Process Biochemistry 36 (2001) 765772 Benzene degradation in a two-phase partitioning bioreactor by

    E-Print Network [OSTI]

    Daugulis, Andrew J.

    2001-01-01

    and plastics, as well as being components of aviation and automotive fuels. Since they are suspected as being treatment of BTX using microorganisms has been extensively ex- plored as an alternative to physical

  1. Impact of Ethanol on Benzene Plume Lengths: Microbial and Modeling Studies

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    plume lengths in subsurface environments following accidental spills of ethanol-blended gasoline. Two, 8% of all the gasoline sold in the United States contained ethanol. By 1998, ethanol-blended fuels. As a result, the use of ethanol-blended gasoline is expected to in- crease in the United States over the next

  2. Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems

    E-Print Network [OSTI]

    Zheng, L.

    2011-01-01

    synthetic aluminous goethite before and after transformationAdsorption of lead(ll) on the goethite surface: voltammetric5.35.   Profile of the goethite volume fraction change (

  3. Comparison of benzene hexachloride formulated from high and low gamma concentrates for cotton aphid control 

    E-Print Network [OSTI]

    Raven, Klaus Gustav

    1957-01-01

    by KLAUS GUSTAV RAVEN Approved as to style and content by: (Chairman of Committee) (Head f Department) May 1957 ACKNOWLEDGEMENTS The writer would like to express his sincere appreciation to Dr. D. F. Martin for his constant encouragement and aid... technical material. Several processes have bees developed to soncentrate the gamsa isomer, Host processes are based on tha differential solubility of the ismsars in organic solvents. The solubility may be increased by vary- ing tha temperature...

  4. Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems

    E-Print Network [OSTI]

    Zheng, L.

    2011-01-01

    pressure gradient and a geothermal gradient of 30 o C/1000and a typical geothermal gradient. It should be noted thatpressure gradient and a geothermal gradient of 30°C/1,000 m,

  5. Evaluation of the pathways of tropospheric nitrophenol formation from benzene and phenol using a multiphase model 

    E-Print Network [OSTI]

    Heal, Mathew R; Harrison, Mark A J; Cape, Neil

    2005-01-01

    Phenols are a major class of volatile organic compounds (VOC) whose reaction within, and partitioning between, the gas and liquid phases affects their lifetime within the atmosphere, the local oxidising capacity, and the ...

  6. Non-Incineration Treatment to Reduce Benzene and VOC Emissions from Green Sand Molding Systems

    SciTech Connect (OSTI)

    Fred S. Cannon; Robert C. Voigt

    2002-06-28

    Final report describing laboratory, pilot scale and production scale evaluation of advanced oxidation systems for emissions and cost reduction in metal casting green sand systems.

  7. Thermal decomposition of norbornane (bicyclo[2.2.1]heptane) dissolved in benzene.

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    of polycyclanes and the corresponding kinetic parameters are still very uncertain. The geometry and the enthalpy as the difference between the experimental gas phase enthalpy of formation and the gas phase enthalpy estimated using the group additivity method proposed by Benson3 for the estimation of thermochemical data

  8. Formation of benzene in the interstellar medium Brant M. Jonesa,b

    E-Print Network [OSTI]

    Kaiser, Ralf I.

    radical and 1,3- butadiene, C2H þ H2CCHCHCH2 C6H6 þ H, under single collision conditions. This reaction,3-butadiene molecules. Unique gas-grain astrochemical models imply that this low-temperature route controls] with 1,3- butadiene [H2CCHCHCH2; X1 Ag] and its D2- and D4-substituted counterparts, i.e., [H2CCDCDCH2

  9. Carbon Nanothreads from Compressed Benzene | U.S. DOE Office of Science

    Office of Science (SC) Website

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust,Field-effectWorkingLosThe 26thIWalter H. Zinn, 1969CALCD Energy(SC) Capturing

  10. Methods for chemical recovery of non-carrier-added radioactive tin from irradiated intermetallic Ti-Sb targets

    DOE Patents [OSTI]

    Lapshina, Elena V. (Troitsk, RU); Zhuikov, Boris L. (Troitsk, RU); Srivastava, Suresh C. (Setauket, NY); Ermolaev, Stanislav V. (Obninsk, RU); Togaeva, Natalia R. (Obninsk, RU)

    2012-01-17

    The invention provides a method of chemical recovery of no-carrier-added radioactive tin (NCA radiotin) from intermetallide TiSb irradiated with accelerated charged particles. An irradiated sample of TiSb can be dissolved in acidic solutions. Antimony can be removed from the solution by extraction with dibutyl ether. Titanium in the form of peroxide can be separated from tin using chromatography on strong anion-exchange resin. In another embodiment NCA radiotin can be separated from iodide solution containing titanium by extraction with benzene, toluene or chloroform. NCA radiotin can be finally purified from the remaining antimony and other impurities using chromatography on silica gel. NCA tin-117m can be obtained from this process. NCA tin-117m can be used for labeling organic compounds and biological objects to be applied in medicine for imaging and therapy of various diseases.

  11. Experimental study of the structure of rich premixed 1,3-butadiene/CH4/O2/Ar flame

    E-Print Network [OSTI]

    Gueniche, Hadj-Ali; Fournet, René; Battin-Leclerc, Frédérique

    2006-01-01

    The structure of a laminar rich premixed 1,3-C4H6/CH4/O2/Ar flame have been investigated. 1,3-Butadiene, methane, oxygen and argon mole fractions are 0.033; 0.2073; 0.3315, and 0.4280, respectively, for an equivalent ratio of 1.80. The flame has been stabilized on a burner at a pressure of 6.7 kPa (50 Torr). The concentration profiles of stable species were measured by gas chromatography after sampling with a quartz probe. Quantified species included carbon monoxide and dioxide, methane, oxygen, hydrogen, ethane, ethylene, acetylene, propyne, allene, propene, cyclopropane, 1,3-butadiene, butenes, 1-butyne, vinylacetylene, diacetylene, C5 compounds, benzene, and toluene. The temperature was measured thanks to a thermocouple in PtRh (6%)-PtRh (30%) settled inside the enclosure and ranged from 900 K close to the burner up to 2100 K.

  12. Thermal stability, acidity, catalytic properties, and deactivation behaviour of SAPO-5 catalysts: Effect of silicon content, acid treatment, and Na exchange

    SciTech Connect (OSTI)

    Akolekar, D.B.

    1994-09-01

    Crystalline microporous SAPO-5 molecular sieves with different silicon content, acid-treated SAPO-5 and Na-exchanged SAPO-5 were investigated for their thermal stability, and acidic and catalytic properties. SAPO-5 materials with increasing SI framework content exhibited lower thermal stability. The effects of the thermal treatment and Na exchange on the N{sub 2}-sorption capacity (at 78 K) of these materials were studied. In situ IR spectroscopic investigations of pyridine chemisorbed on the aluminophosphate catalysts revealed that the concentration of Broensted and Lewis acid sites are strongly affected by the Si content in the AlPO{sub 4} framework, acid treatment, and Na exchange. The results of temperature programmed desorption (TPD) and stepwise thermal desorption of pyridine suggest that there exists a broad site energy distribution over the aluminophosphate catalysts increases with the increasing Si content in the AlPO{sub 4} framework. The acid treatment and Na exchange showed a decrease in the number of strong acid sites on SAPO-5. The TPD of pyridine over SAPO-5, acid-treated SAPO-5, and Na-exchanged SAPO-5 indicated the presence of two types of acid sites. Correlation between the number of strong acid sites (measured in terms of the chemisorption of pyridine at 673 K) and framework charge on the aluminophosphate catalysts has also been obtained. The catalytic activities of SAPO-5 catalysts in the ethanol, n-hexane, isooctane, toluene, and o-xylene conversion reactions were studied. 22 refs., 11 figs., 5 tabs.

  13. Process for the removal of impurities from combustion fullerenes

    DOE Patents [OSTI]

    Alford, J. Michael; Bolskar, Robert

    2005-08-02

    The invention generally relates to purification of carbon nanomaterials, particularly fullerenes, by removal of PAHs and other hydrocarbon impurities. The inventive process involves extracting a sample containing carbon nanomaterials with a solvent in which the PAHs are substantially soluble but in which the carbon nanomaterials are not substantially soluble. The sample can be repeatedly or continuously extracted with one or more solvents to remove a greater amount of impurities. Preferred solvents include ethanol, diethyl ether, and acetone. The invention also provides a process for efficiently separating solvent extractable fullerenes from samples containing fullerenes and PAHs wherein the sample is extracted with a solvent in which both fullerenes and PAHs are substantially soluble and the sample extract then undergoes selective extraction to remove PAHs. Suitable solvents in which both fullerenes and PAHs are soluble include o-xylene, toluene, and o-dichlorobenzene. The purification process is capable of treating quantities of combustion soot in excess of one kilogram and can produce fullerenes or fullerenic soot of suitable purity for many applications.

  14. Superfund Record of Decision (EPA Region 5): Naval Industrial Reserve Ordnance Plant, Fridley, MN. (First remedial action), September 1990

    SciTech Connect (OSTI)

    Not Available

    1990-09-28

    The 82.6-acre Naval Industrial Reserve Ordnance Plant (NIROP) site is a weapons system manufacturing facility in Fridley, Minnesota, which began operations in 1940. The site is a government-owned, contractor-operated, plant located just north of the FMC Corp. During the 1970s, paint sludge and chlorinated solvents were disposed of onsite in pits and trenches. In 1981, State investigations identified TCE in onsite water supply wells drawing from the Prairie DuChien/Jordan aquifer, and the wells were shut down. In 1983, EPA found drummed waste in the trenches or pits at the northern portion of the site, and as a result, during 1983 and 1984, the Navy authorized an installation restoration program, during which approximately 1,200 cubic yards of contaminated soil and 42 drums were excavated and landfilled offsite. The Record of Decision (ROD) addresses the remediation of a shallow ground water operable unit. The primary contaminants of concern affecting the ground water are VOCs including PCE, TCE, toluene, and xylene.

  15. Fast and Accurate Electronic Structure Methods for Predicting Two- and Three-Body Noncovalent Interactions

    E-Print Network [OSTI]

    Huang, Yuanhang

    2015-01-01

    set . 4.3.2 Performance on benzene crystal . . . . . . . . .perturbation theory for stacked benzene dimer. The energiesseparation . . . . . . Errors in the benzene trimer 3-body

  16. Theoretical Investigations of Cycloadditions and Subsequent Transformations Involving Allenes and Arenes to Form Complex Polycycles

    E-Print Network [OSTI]

    Pham, Hung Viet

    2015-01-01

    Allene with Benzene and Butadiene: Concerted, Stepwise, andAllene with Benzene and Butadiene: Concerted, Stepwise, andAllene with Benzene and Butadiene: Concerted, Stepwise, and

  17. Vehicular emission of volatile organic compounds (VOCs) from a tunnel study in Hong Kong

    E-Print Network [OSTI]

    2009-01-01

    1-pentene 2-methylpentane ethane n-pentane 1-butene o-xylenethe ratios of ethene/ethane and m,p-xylene/ethylbenzene wereaverage value of ethene/ethane and m,p-xylene/ethylbenzene

  18. Effect of Key Parameters on the Photocatalytic Oxidation of Toluene at Low Concentrations in Air under 254 + 185 nm UV Irradiation

    E-Print Network [OSTI]

    Quici, Natalia

    2010-01-01

    by heterogeneous photocatalysis, in Waste gas treatment forCincinnati, Ohio, USA d Photocatalysis and PhotoreactionCincinnati, Ohio, USA. d Photocatalysis and Photoreaction

  19. Effect of Key Parameters on the Photocatalytic Oxidation of Toluene at Low Concentrations in Air under 254 + 185 nm UV Irradiation

    E-Print Network [OSTI]

    Quici, Natalia

    2010-01-01

    under 254 + 185 nm UV Irradiation Natalia Quici, a,b Maríaunder 254 + 185 nm UV Irradiation Natalia Quici, a,b Maríaunder 254 + 185 nm irradiation was investigated using a

  20. Fossil fuel and hydrocarbon conversion using hydrogen-rich plasmas. Topical report February 1994--February 1995

    SciTech Connect (OSTI)

    1995-02-01

    Experiments were made on use of H and CH plasmas for converting waste materials and heavy oils to H-rich transportation fuels. Batch and continuous experiments were conducted with an industrial microwave generator and a commercial microwave oven. A continuously circulating reactor was constructed for conducting experiments on flowing oils. Experiments on decomposition of scrap tires showed that microwave plasmas can be used to decompose scrap tires into potentially useful liquid products. In a batch experiment using a commercial microwave oven, about 20% of the tire was converted to liquid products in about 9 minutes. Methane was decomposed in a microwave plasma to yield a liquid products composed of various compound types; GC/MS analyses identified unsaturated compounds including benzene, toluene, ethyl benzene, methyl and ethyl naphthalene, small amounts of larger aromatic rings, and olefinic compounds. Experiments on a crude oil in a continuously flowing reactor showed that distillate materials are produced using H and CH plasmas. Also, the recycle oils had an overall carbon aromaticity lower than that of starting feed material, indicating that some hydrogenation and methanation had taken place in the recycle oils.

  1. Genome analysis and physiological comparison of Alicycliphilus denitrificans strains BC and K601T

    SciTech Connect (OSTI)

    Oosterkamp, Margreet J.; Veuskens, Teun; Saia, Flavia Talarico; Weelink, Sander A.B.; Goodwin, Lynne A.; Daligault, Hajnalka E.; Bruce, David; Detter, J. Chris; Tapia, Roxanne; Han, Cliff; Land, Miriam L; Hauser, Loren John; Langenhoff, A. M.; Gerritse, Jan; Van Berkel, Willem J. H.; Pieper, Dietmar; Junca, Howard; Smidt, Hauke; Schraa, Gosse; Davids, Mark; Schaap, Peter J; Plugge, Caroline M.; Stams, Alfons J. M.

    2013-01-01

    The genomes of the Betaproteobacteria Alicycliphilus denitrificans strains BC and K601T have been sequenced to get insight into the physiology of the two strains. Strain BC degrades benzene with chlorate as electron acceptor. The cyclohexanol-degrading denitrifying strain K601T is not able to use chlorate as electron acceptor, while strain BC cannot degrade cyclohexanol. The 16S rRNA sequences of strains BC and K601T are identical and the fatty acid methyl ester patterns of the strains are similar. Basic Local Alignment Search Tool (BLAST) analysis of predicted open reading frames of both strains showed most hits with Acidovorax sp. JS42, a bacterium that degrades nitro-aromatics. The genomes include strain-specific plasmids (pAlide201 in strain K601T and pAlide01 and pAlide02 in strain BC). Key genes of chlorate reduction in strain BC were located on a 120 kb megaplasmid (pAlide01), which was absent in strain K601T. Genes involved in cyclohexanol degradation were only found in strain K601T. Benzene and toluene are degraded via oxygenase-mediated pathways in both strains. Genes involved in the meta-cleavage pathway of catechol are present in the genomes of both strains. Strain BC also contains all genes of the ortho-cleavage pathway. The large number of mono- and dioxygenase genes in the genomes suggests that the two strains have a broader substrate range than known thus far.

  2. Studies of Immobilized Homogeneous Metal Catalysts on Silica Supports

    SciTech Connect (OSTI)

    Keith James Stanger

    2003-05-31

    The tethered, chiral, chelating diphosphine rhodium complex, which catalyzes the enantioselective hydrogenation of methyl-{alpha}-acetamidocinnamate (MAC), has the illustrated structure as established by {sup 31}P NMR and IR studies. Spectral and catalytic investigations also suggest that the mechanism of action of the tethered complex is the same as that of the untethered complex in solution. The rhodium complexes, [Rh(COD)H]{sub 4}, [Rh(COD){sub 2}]{sup +}BF{sub 4}{sup -}, [Rh(COD)Cl]{sub 2}, and RhCl{sub 3} {center_dot} 3H{sub 2}O, adsorbed on SiO{sub 2} are optimally activated for toluene hydrogenation by pretreatment with H{sub 2} at 200 C. The same complexes on Pd-SiO{sub 2} are equally active without pretreatments. The active species in all cases is rhodium metal. The catalysts were characterized by XPS, TEM, DRIFTS, and mercury poisoning experiments. Rhodium on silica catalyzes the hydrogenation of fluorobenzene to produce predominantly fluorocyclohexane in heptane and 1,2-dichloroethane solvents. In heptane/methanol and heptane/water solvents, hydrodefluorination to benzene and subsequent hydrogenation to cyclohexane occurs exclusively. Benzene inhibits the hydrodefluorination of fluorobenzene. In DCE or heptane solvents, fluorocyclohexane reacts with hydrogen fluoride to form cyclohexene. Reaction conditions can be chosen to selectively yield fluorocyclohexane, cyclohexene, benzene, or cyclohexane. The oxorhenium(V) dithiolate catalyst [-S(CH{sub 2}){sub 3}s-]Re(O)(Me)(PPh{sub 3}) was modified by linking it to a tether that could be attached to a silica support. Spectroscopic investigation and catalytic oxidation reactivity showed the heterogenized catalyst's structure and reactivity to be similar to its homogeneous analog. However, the immobilized catalyst offered additional advantages of recyclability, extended stability, and increased resistance to deactivation.

  3. Reduction of perturbation gas chromatographic data to equilibrium sorption isotherms with application to the ternary benzene / polybutadiene / cyclohexane system 

    E-Print Network [OSTI]

    Ruff, William Arthur

    1984-01-01

    the concepts of hard-core and free volumes to account for local liquid structure and, thus, volume changes on mixing. It involved considering the number of ways that particles of volume v* could be placed into a configurational space divided into cells whose... volume, v, was a function of temperature, pressure and composition. The volume v* became the hard-core or impenetrable volume of the segment and v became the actual molecular volume of the segment. The definition of a segment is arbitrary...

  4. Application of binary parameters to the ternary cyclohexane/polybutadiene/benzene system using open tubular columns in gas chromatography 

    E-Print Network [OSTI]

    Tsotsis, Thomas Karl

    1986-01-01

    ) = const(vs ? v 3) '" esp( ') (kT) or in reduced variables Z(T. V) = const v"" (63 ? 1) " ezp~= crN - 3 scrN Cr P I. T) where V v = ?. = volume per segment r? 11 V reduced volume rNv" hard-core volume per segment N = number of molecules 1 p... total hydrostatic pressure ckT characteristic pressure = ?--- In order to extend the Flory theory to mixtures. a. set of mixing rules must be established: 12 1) Segment sizes are chosen to be equal v, =v =v 2) The total hard-core volume...

  5. 40 CFR Ch. I (7105 Edition)Pt. 194 1,2,4-Trichlorobenzene (Benzene, 1,2,4-

    E-Print Network [OSTI]

    acid, 2,4,5- trichloro-phenoxy- ) Trichloropropane, N.O.S. 1,2,3-Trichloropropane (Propane, 1.44 Engineered barriers. 194.45 Consideration of the presence of re- sources. 194.46 Removal of waste. INDIVIDUAL

  6. Numerical Model Investigation for Potential Methane Explosion and Benzene Vapor Intrusion Associated with High-Ethanol Blend

    E-Print Network [OSTI]

    Alvarez, Pedro J.

    Associated with High-Ethanol Blend Releases Jie Ma, Hong Luo, George E. DeVaull,§ William G. Rixey, and Pedro ABSTRACT: Ethanol-blended fuel releases usually stimulate methanogenesis in the subsurface, which could conditions exist. Ethanol- derived methane may also increase the vapor intrusion potential of toxic fuel

  7. Atmosphere contamination following repainting of a human hyperbaric chamber complex

    SciTech Connect (OSTI)

    Lillo, R.S.; Morris, J.W.; Caldwell, J.M.; Balk, D.M.; Flynn, E.T. )

    1990-09-01

    The Naval Medical Research Institute currently conducts hyperbaric research in a Man-Rated Chamber Complex (MRCC) originally installed in 1977. Significant engineering alterations to the MRCC and rusting of some of its interior sections necessitated repainting, which was completed in 1988. Great care was taken in selecting an appropriate paint (polyamide epoxy) and in ensuring correct application and curing procedures. Only very low levels of hydrocarbons were found in the MRCC atmosphere before initial pressurization after painting and curing. After pressurization, however, significant chemical contamination was found. The primary contaminants were aromatic hydrocarbons: xylenes (which were a major component of both the primer and topcoat paint) and ethyl benzene. The role that pressure played in stimulating off-gassing from the paint is not clear; the off-gassing rate was observed to be similar over a large range in chamber pressures from 1.6 to 31.0 atm abs. Scrubbing the chamber atmosphere with the chemical absorbent Purafil was effective in removing the contaminants. Contamination has been observed to slowly decline with chamber use and is expected to continue to improve with time. However, this contamination experience emphasizes the need for a high precision gas analysis program at any diving facility to ensure the safety of the breathing gas and chamber atmosphere.

  8. Crude Existence: The Politics of Oil in Northern Angola

    E-Print Network [OSTI]

    Reed, Kristin

    2009-01-01

    carbonyl sulphide (COS), and toluene; metals like mercury, arsenic and chromium; sour gas with hydrogen sulfide (

  9. Source Term Modeling for Evaluating the Potential Impacts to Groundwater of Fluids Escaping from a Depleted Oil Reservoir Used for Carbon Sequestration

    SciTech Connect (OSTI)

    Cantrell, Kirk J.; Brown, Christopher F.

    2014-06-13

    In recent years depleted oil reservoirs have received special interest as carbon storage reservoirs because of their potential to offset costs through collaboration with enhanced oil recovery projects. Modeling is currently being conducted to evaluate potential risks to groundwater associated with leakage of fluids from depleted oil reservoirs used for storage of CO2. Modeling results reported here focused on understanding how toxic organic compounds found in oil will distribute between the various phases within a storage reservoir after introduction of CO2, understanding the migration potential of these compounds, and assessing potential groundwater impacts should leakage occur. Two model scenarios were conducted to evaluate how organic components in oil will distribute among the phases of interest (oil, CO2, and brine). The first case consisted of 50 wt.% oil and 50 wt.% water; the second case was 90 wt.% CO2 and 10 wt.% oil. Several key organic compounds were selected for special attention in this study based upon their occurrence in oil at significant concentrations, relative toxicity, or because they can serve as surrogate compounds for other more highly toxic compounds for which required input data are not available. The organic contaminants of interest (COI) selected for this study were benzene, toluene, naphthalene, phenanthrene, and anthracene. Partitioning of organic compounds between crude oil and supercritical CO2 was modeled using the Peng-Robinson equation of state over temperature and pressure conditions that represent the entire subsurface system (from those relevant to deep geologic carbon storage environments to near surface conditions). Results indicate that for a typical set of oil reservoir conditions (75°C, and 21,520 kPa) negligible amounts of the COI dissolve into the aqueous phase. When CO2 is introduced into the reservoir such that the final composition of the reservoir is 90 wt.% CO2 and 10 wt.% oil, a significant fraction of the oil dissolves into the vapor phase. As the vapor phase moves up through the stratigraphic column, pressures and temperatures decrease, resulting in significant condensation of oil components. The heaviest organic components condense early in this process (at higher pressures and temperatures), while the lighter components tend to remain in the vapor phase until much lower pressures and temperatures are reached. Based on the model assumptions, the final concentrations of COI to reach an aquifer at 1,520 kPa and 25°C were quite significant for benzene and toluene, whereas the concentrations of polynuclear aromatic hydrocarbons that reach the aquifer were very small. This work demonstrates a methodology that can provide COI source term concentrations in CO2 leaking from a reservoir and entering an overlying aquifer for use in risk assessments.

  10. Growth and properties of Lithium Salicylate single crystals

    SciTech Connect (OSTI)

    Zaitseva, N; Newby, J; Hull, G; Saw, C; Carman, L; Cherepy, N; Payne, S

    2009-02-13

    An attractive feature of {sup 6}Li containing fluorescence materials that determines their potential application in radiation detection is the capture reaction with slow ({approx}< 100 keV) neutrons: {sup 6}Li + n = {sup 4}He + {sup 3}H + 4.8MeV. The use of {sup 6}Li-salicylate (LiSal, LiC{sub 6}H{sub 5}O{sub 3}) for thermal neutron detection was previously studied in liquid and polycrystalline scintillators. The studies showed that both liquid and polycrystalline LiSal scintillators could be utilized in pulse shape discrimination (PSD) techniques that enable separation of neutrons from the background gamma radiation. However, it was found that the efficiency of neutron detection using LiSal in liquid solutions was severely limited by its low solubility in commonly used organic solvents like, for example, toluene or xylene. Better results were obtained with neutron detectors containing the compound in its crystalline form, such as pressed pellets, or microscopic-scale (7-14 micron) crystals dispersed in various media. The expectation drown from these studies was that further improvement of pulse height, PSD, and efficiency characteristics could be reached with larger and more transparent LiSal crystals, growth of which has not been reported so far. In this paper, we present the first results on growth and characterization of relatively large, a cm-scale size, single crystals of LiSal with good optical quality. The crystals were grown both from aqueous and anhydrous (methanol) media, mainly for neutron detection studies. However, the results on growth and structural characterization may be interesting for other fields where LiSal, together with other alkali metal salicylates, is used for biological, medical, and chemical (as catalyst) applications.

  11. Boreal forest fire emissions in fresh Canadian smoke plumes: C1-C10 volatile organic compounds (VOCs), CO2, CO, NO2, NO, HCN and CH3CN

    E-Print Network [OSTI]

    2011-01-01

    during ARCTAS-B (H. Singh, 1,3-Butadiene m+p-Xylene personal2-Butene trans-2-Butene 1,3-Butadiene Methacrolein Methyl

  12. Inhalation intake of ambient air pollution in California's South Coast Air Basin

    E-Print Network [OSTI]

    Marshall, Julian D.; Granvold, Patrick W.; Hoats, Abigail S.; McKone, Thomas E.; Deakin, Elizabeth; Nazaroff, William W.

    2006-01-01

    benzene, 5.1 for 1,3-butadiene, 8.7 Â 10 À4 for hexavalentin CAMx: benzene, 1,3-butadiene, ozone, ?ne parti- culatepollutants (benzene, 1,3-butadiene, ?ne particulate matter

  13. Hazard Assessment of Chemical Air Contaminants Measured in Residences

    E-Print Network [OSTI]

    Logue, J.M.

    2010-01-01

    and outdoor levels of 1,3-butadiene, benzene, formaldehydeacrolein; benzene; 1,3-butadiene; 1,4-dichlorobenzene;acrolein, benzene, 1,3-butadiene, 1,4-dichlorobenzene,

  14. Theoretical Investigations of Cycloadditions and Subsequent Transformations Involving Allenes and Arenes to Form Complex Polycycles

    E-Print Network [OSTI]

    Pham, Hung Viet

    2015-01-01

    Reactions of Allene with Benzene and Butadiene: Concerted,Reactions of Allene with Benzene and Butadiene: Concerted,For select examples with benzene as a diene: (a) Ciganek, E.

  15. Inhalation intake of ambient air pollution in California's South Coast Air Basin

    E-Print Network [OSTI]

    Marshall, Julian D.; Granvold, Patrick W.; Hoats, Abigail S.; McKone, Thomas E.; Deakin, Elizabeth; Nazaroff, William W.

    2006-01-01

    benzene, 5.1 for 1,3-butadiene, 8.7 Â 10 À4 for hexavalentin CAMx: benzene, 1,3-butadiene, ozone, ?ne parti- culateis 1.0). Benzene and butadiene can penetrate the building

  16. Hazard Assessment of Chemical Air Contaminants Measured in Residences

    E-Print Network [OSTI]

    Logue, J.M.

    2010-01-01

    outdoor levels of 1,3-butadiene, benzene, formaldehyde andacrolein; benzene; 1,3-butadiene; 1,4-dichlorobenzene;acrolein, benzene, 1,3-butadiene, 1,4-dichlorobenzene,

  17. A Feasibility Study for Recycling Used Automotive Oil Filters In A Blast Furnace

    SciTech Connect (OSTI)

    Ralph M. Smailer; Gregory L. Dressel; Jennifer Hsu Hill

    2002-01-21

    This feasibility study has indicated that of the approximately 120,000 tons of steel available to be recycled from used oil filters (UOF's), a maximum blast furnace charge of 2% of the burden may be anticipated for short term use of a few months. The oil contained in the most readily processed UOF's being properly hot drained and crushed is approximately 12% to 14% by weight. This oil will be pyrolized at a rate of 98% resulting in additional fuel gas of 68% and a condensable hydrocarbon fraction of 30%, with the remaining 2% resulting as carbon being added into the burden. Based upon the writer's collected information and assessment, there appears to be no operational problems relating to the recycling of UOF's to the blast furnace. One steel plant in the US has been routinely charging UOF's at about 100 tons to 200 tons per month for many years. Extensive analysis and calculations appear to indicate no toxic consideration as a result of the pyrolysis of the small contained oil ( in the 'prepared' UOFs) within the blast furnace. However, a hydrocarbon condensate in the ''gasoline'' fraction will condense in the blast furnace scrubber water and may require additional processing the water treatment system to remove benzene and toluene from the condensate. Used oil filters represent an additional source of high quality iron units that may be effectively added to the charge of a blast furnace for beneficial value to the operator and to the removal of this resource from landfills.

  18. Source profiles for nonmethane organic compounds in the atmosphere of Cairo, Egypt.

    SciTech Connect (OSTI)

    Doskey, P. V.; Fukui, Y.; Sultan, M.; Maghraby, A. A.; Taher, A.; Environmental Research; Cairo Univ.

    1999-07-01

    Profiles of the sources of nonmethane organic compounds (NMOCs) were developed for emissions from vehicles, petroleum fuels (gasoline, liquefied petroleum gas (LPG), and natural gas), a petroleum refinery, a smelter, and a cast iron factory in Cairo, Egypt. More than 100 hydrocarbons and oxygenated hydrocarbons were tentatively identified and quantified. Gasoline-vapor and whole-gasoline profiles could be distinguished from the other profiles by high concentrations of the C{sub 5} and C{sub 6} saturated hydrocarbons. The vehicle emission profile was similar to the whole-gasoline profile, with the exception of the unsaturated and aromatic hydrocarbons, which were present at higher concentrations in the vehicle emission profile. High levels of the C{sub 2}-C{sub 4} saturated hydrocarbons, particularly n-butane, were characteristic features of the petroleum refinery emissions. The smelter and cast iron factory emissions were similar to the refinery emissions; however, the levels of benzene and toluene were greater in the former two sources. The LPG and natural gas emissions contained high concentrations of n-butane and ethane, respectively. The NMOC source profiles for Cairo were distinctly different from profiles for U.S. sources, indicating that NMOC source profiles are sensitive to the particular composition of petroleum fuels that are used in a location.

  19. Photophysics and Luminescence Spectroelectrochemistry of [Tc(dmpe)3]+/2+ (dmpe = 1,2-bis(dimethylphosphino)ethane)

    SciTech Connect (OSTI)

    Chatterjee, Sayandev; Del Negro, Andrew S.; Smith, Frances N.; Wang, Zheming; Hightower, Sean E.; Sullivan, Brian P.; Heineman, William R.; Seliskar, Carl J.; Bryan, Samuel A.

    2013-12-05

    The ligand-to-metal charge transfer (LMCT) excited state luminescence of [Tc(dmpe)3]2+ (dmpe is 1,2-bis-(dimethylphosphino)ethane) has been measured in solution at room temperature, and is compared to its Re analogue. Surprisingly, both [M(dmpe)3]2+* (M = Re, Tc) species have extremely large excited-state potentials (ESPs) as oxidants - the highest for any simple coordination complex of a transition metal. Furthermore, this potential is available using a photon of visible light (calculated for M = Re(Tc); E1/2* = +2.61(2.48) V versus SCE; ?max = 526(585) nm). Open shell TDDFT calculations support the assignment of the lowest energy transition in both the technetium and rhenium complexes to be a doublet-doublet process that involve predominantly LMCT (dmpe-to-metal) character and is in agreement with past assignments for the Re system. As expected for highly oxidizing excited state potentials, quenching is observed for the excited states by both the rhenium and technetium complexes. Stern-Volmer analysis resulted in quenching parameters for both the rhenium and technetium complexes under identical conditions, and are compared using Rehm-Weller analysis. Of particular interest is the fact that both benzene and toluene are oxidized by both the Re and Tc systems.

  20. Superfund Record of Decision (EPA Region 3): Rhinehart Tire Fire Dump, Operable Unit 2, Winchester, VA. (Second remedial action), September 1992

    SciTech Connect (OSTI)

    Not Available

    1992-09-29

    The Rhinehart Tire Fire Dump site is located in a 22-acre drainage area of a sparsely populated rural area in western Frederick County, Virginia. Surface water runoff flows into a north-south tributary that discharges to Hogue Creek, which is 4,000 feet downstream. Bedrock is noted to be highly fractured, and the ground water flow in the overburden aquifer is toward Massey Run. From 1972 to 1983, the site owner conducted a tire disposal operation, which consisted of transporting discarded tires from various locations and storing them on a 5-acre wooded slope behind his home. An estimated 5 to 7 million tires that had been accumulated caught on fire in October 1983 and burned until July 1984. As a result of the fire, a free-flowing oily-tar, which contained anthracene, benzene, cadmium, chromium, ethylbenzene, napthalene, nickel, pyrene, toluene, and zinc, began to seep out of the tire pile into Massey Run and on to Hogue Creek.

  1. Rich methane laminar flames doped with light unsaturated hydrocarbons. Part II: 1,3butadiene

    E-Print Network [OSTI]

    Gueniche, Hadj-Ali; Fournet, René; Battin-Leclerc, Frédérique

    2007-01-01

    In line with the study presented in the part I of this paper, the structure of a laminar rich premixed methane flame doped with 1,3-butadiene has been investigated. The flame contains 20.7% (molar) of methane, 31.4% of oxygen and 3.3% of 1,3-butadiene, corresponding to an equivalence ratio of 1.8, and a ratio C4H6 / CH4 of 16 %. The flame has been stabilized on a burner at a pressure of 6.7 kPa using argon as dilutant, with a gas velocity at the burner of 36 cm/s at 333 K. The temperature ranged from 600 K close to the burner up to 2150 K. Quantified species included usual methane C0-C2 combustion products and 1,3-butadiene, but also propyne, allene, propene, propane, 1,2-butadiene, butynes, vinylacetylene, diacetylene, 1,3-pentadiene, 2-methyl-1,3-butadiene (isoprene), 1-pentene, 3-methyl-1-butene, benzene and toluene. In order to model these new results, some improvements have been made to a mechanism previously developed in our laboratory for the reactions of C3-C4 unsaturated hydrocarbons. The main reacti...

  2. THE COORDINATION CHEMISTRY OF METAL SURFACES

    SciTech Connect (OSTI)

    Muetterties, Earl L.

    1980-10-01

    In coordinately unsaturated molecular metal complexes, carbon-hydrogen bonds of the peripheral ligands may, if the stereochemistry allows, closely approach a metal center so as to develop a three-center two-electron bond between the carbon, the hydrogen, and the metal atoms, C-H-M. In some instances, the interaction .is followed by a scission of the C-H bond whereby the metal is effectively oxidized and discrete M-H and M-C {sigma} bonds are forrned. This class of metal-hydrogen-carbon interactions and reactions is shown to be a common phenomenon in metal surface chemistry. Ultra high vacuum studies of nickel and platinum with simple organic molecules like olefins, and arenes are described. These surface chemistry studies were done as a function of surface crystallography and surface composition. The discussion is largely limited to the chemistry of methyl isocyanide, acetonitrile, benzene and toluene. Molecular orbital calculations are presented that support the experimental identification of the importance of C-H-M metal bonding for metal surfaces.

  3. Superfund Record of Decision (EPA Region 7): John Deere DDubuque Works, Dubuque, Iowa (first remedial action), September 1988. Final report

    SciTech Connect (OSTI)

    Not Available

    1988-09-29

    The John Deere Dubuque Works site is located approximately 2.5 miles north of the City of Dubuque, Iowa. The site is owned by Deere and Company, which has operated a manufacturing plant at the site since 1946. The plant property includes an area of 1,447 acres located in the flood plain at the confluence of the Little Maquoketa River and the Mississippi River. The waste-management history of the plant is complex, but the primary area of concern is an unlined landfill originally placed in a natural depression caused by the Little Maquoketa River. Prior to 1968, wastes were placed in the low areas of the landfill and combustible materials were burned. Another area of concern at the facility is the site of a 1980, 200,000-gallon diesel fuel spill. Investigations conducted by John Deere indicated that human health hazards at the landfill could be considered minimal with the primary hazard being the possibility of dissolved organic chemicals impacting offsite domestic wells located east of the plant along the Mississippi River. The primary contaminants of concern affecting the ground water are volatile organic compounds including benzene, PCE, TCE, and toluene. The selected remedial action for the site is included.

  4. Polymerization of phenylacetylene by triethyl aluminum and titanium tetraethoxide

    SciTech Connect (OSTI)

    Chiang, A.C. (Pitney Bowes, Inc., Danbury, CT); Waters, P.F.; Aldridge, M.H.

    1982-07-01

    The polymerization of phenylacetylene to polyphenylacetylene was accomplished with the combined catalysts triethyl aluminum and titanium tetraethoxide. The progress of the reaction was monitored by gas chromatography. The parameters included temperature (-80, 25, 140/sup 0/C), solvent (benzene, chlorobenzene, toluene, cyclohexane, and nitrobenzene), mole ratio of catalysts (Al/Ti; 1.5, 3.0, 4.5, 6.0, and 9.0), aging times of catalysts (2, 10, and 40 min), and order of addition of reagents. Derivatives of polyphenylacetylene were obtained by the acylation of polyphenylacetylene with p-nitrobenzoyl chloride, the sulfonation of polyphenylacetylene with benzenesulfonyl chloride, and the formation of polyphenylacetylene complexes with complexing agents such as bromine, iodine, iodine chloride, boron trifluoride, and ferric chloride. A new phenylacetylene-acetylene product mixture was produced by the polymerization of phenylacetylene and acetylene at 25 and -80/sup 0/C. The electrical conductivity of polyphenylacetylene and its derivatives is in the range of 10/sup -10/ to 10/sup -3/ ..cap omega../sup -1/ cm/sup -1/.

  5. Vapor Sensing Using Conjugated Molecule-Linked Au Nanoparticles in a Silica Matrix

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

    Dirk, Shawn M.; Howell, Stephen W.; Price, B. Katherine; Fan, Hongyou; Washburn, Cody; Wheeler, David R.; Tour, James M.; Whiting, Joshua; Simonson, R. Joseph

    2009-01-01

    Cross-linked assemblies of nanoparticles are of great value as chemiresistor-type sensors. Herein, we report a simple method to fabricate a chemiresistor-type sensor that minimizes the swelling transduction mechanism while optimizing the change in dielectric response. Sensors prepared with this methodology showed enhanced chemoselectivity for phosphonates which are useful surrogates for chemical weapons. Chemoselective sensors were fabricated using an aqueous solution of gold nanoparticles that were then cross-linked in the presence of the silica precursor, tetraethyl orthosilicate with the ? -, ? -dithiolate (which is derived from the in situ deprotection of 1,4-di(Phenylethynyl- 4more »? , 4 ? -diacetylthio)-benzene ( 1 ) with wet triethylamine). The cross-linked nanoparticles and silica matrix were drop coated onto interdigitated electrodes having 8? ? m spacing. Samples were exposed to a series of analytes including dimethyl methylphosphonate (DMMP), octane, and toluene. A limit of detection was obtained for each analyte. Sensors assembled in this fashion were more sensitive to dimethyl methylphosphonate than to octane by a factor of 1000. « less

  6. Density functional theory (DFT) and ab initio molecular orbital calculations have been employed to determine the structures and energies of the isomers of the OH-toluene adduct, the methyl hydroxycyclohexadienyl radical, and their corresponding transitio

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submit theCovalent Bonding Low-Cost2DepartmentDelta Dental

  7. Electrolytes for power sources

    DOE Patents [OSTI]

    Doddapaneni, N.; Ingersoll, D.

    1995-01-03

    Electrolytes are disclosed for power sources, particularly alkaline and acidic power sources, comprising benzene polysulfonic acids and benzene polyphosphonic acids or salts of such acids. 7 figures.

  8. Electrolytes for power sources

    DOE Patents [OSTI]

    Doddapaneni, Narayan (Albuquerque, NM); Ingersoll, David (Albuquerque, NM)

    1995-01-01

    Electrolytes for power sources, particularly alkaline and acidic power sources, comprising benzene polysulfonic acids and benzene polyphosphonic acids or salts of such acids.

  9. ATMOSPHERIC AEROSOL RESEARCH ANNUAL REPORT 1975-76

    E-Print Network [OSTI]

    Novakov, T.

    2010-01-01

    particles from propane-benzene combustion in air; b) exhaustsoot particles from propane-benzene combustion in air; (b)particles produced by combustion of propane saturated with

  10. ATMOSPHERIC AEROSOL RESEARCH ANNUAL REPORT 1975-76

    E-Print Network [OSTI]

    Novakov, T.

    2010-01-01

    propane-benzene combustion in air; b) exhaust particles from an internal combustion engine;propane-benzene combustion in air; (b) exhaust particulates from an internal combustion engine; (

  11. SYNTHESIS OF THE FULLY PROTECTED PHOSPHORAMIDITE OF THE BENZENE-DNA ADDUCT, N2- (4-HYDROXYPHENYL)-2'-DEOXYGUANOSINE AND INCORPORATION OF THE LATER INTO DNA OLIGOMERS

    SciTech Connect (OSTI)

    Chenna, Ahmed; Gupta, Ramesh C.; Bonala, Radha R.; Johnson, Francis; Huang, Bo

    2008-06-09

    N2-(4-Hydroxyphenyl)-2'-deoxyguanosine-5'-O-DMT-3'-phosphoramidite has been synthesized and used to incorporate the N2-(4-hydroxyphenyl)-2'-dG (N2-4-HOPh-dG) into DNA, using solid-state synthesis technology. The key step to obtaining the xenonucleoside is a palladium (Xantphos-chelated) catalyzed N2-arylation (Buchwald-Hartwig reaction) of a fully protected 2'-deoxyguanosine derivative by 4-isobutyryloxybromobenzene. The reaction proceeded in good yield and the adduct was converted to the required 5'-O-DMT-3'-O-phosphoramidite by standard methods. The latter was used to synthesize oligodeoxynucleotides in which the N2-4-HOPh-dG adduct was incorporated site-specifically. The oligomers were purified by reverse-phase HPLC. Enzymatic hydrolysis and HPLC analysis confirmed the presence of this adduct in the oligomers.

  12. Spatial variation in ambient benzene concentrations over a city park1 Samantha Fridh, MSPH, and Amy L. Stuart, MS, PhD2

    E-Print Network [OSTI]

    Stuart, Amy L.

    for risk calculations.16 17 Keywords: air pollution, children's exposure, health risk uncertainty to estimated health risks of22 ambient exposures to toxic air pollutants (McCarthy, O'Brien, Charrier, & Hafner, 2009).23 #12; 2 Current regulatory monitoring networks for hazardous air pollutants

  13. A study of the condensation of primary, secondary, and tertiary butyl alcohols with benzene in the presence of anhydrous ferric chloride 

    E-Print Network [OSTI]

    Dodson, Ralph Jordan

    1939-01-01

    with aresatio hg4rosoxboas aeso those shish ooataiao4 the QK greay aituate4 aloes be a 4oohlo boa4 (4) yatosse oa4 yileti, Xloyfer, 8K ~ 5I 5btV (1899) (V) 8ohlaa ao4 Kleyfor, Sar, , ~58 5150 (1899) ~ (8} Khstisoht ao4 PoLaositeh, ~, ~ 5104 (1909} (9...) Huetoa oa4 yx4o4ssouai ~ 5995 (1954) ~ Bootes, sosis, oa4 0roh~at, ibb4, ~ 1555 (195t) g Raelea oa4 Lssis, ~. ~ ~55 SSty (1951) g Rsstca os4 Boat, ~, ~ 1505 (1955}} ~ oa4 stsisuoe, ~b. , ~ 481' (1955} g Bustoa 0eamteat ea4 sasOaL11+ ibbL, ~58 4484...

  14. Vehicular emission of volatile organic compounds (VOCs) from a tunnel study in Hong Kong

    E-Print Network [OSTI]

    2009-01-01

    ethene toluene n-butane propane i-pentane i-butane propeneethene, toluene, n-butane, propane and i-pentane. These fiveVOCs emitted. The high propane and n-butane emissions were

  15. Data-Based Monitoring and Fault-Tolerant Control of Nonlinear Processes

    E-Print Network [OSTI]

    Chilin, David

    2012-01-01

    process of alkylation of benzene with ethylene to produce ethylbenzene is widely used in the petrochemical

  16. Emission and chemistry of organic carbon in the gas and aerosol phase at a sub-urban site near Mexico City in March 2006 during the MILAGRO study

    E-Print Network [OSTI]

    2009-01-01

    C 11 -aromatics naphthalene benzene Oxygenates methanoland aromatics. In the af- oxygenated VOCs (formaldehyde, methanol,

  17. Deleware Water Resources Center Annual Technical Report

    E-Print Network [OSTI]

    in Delaware's waterbodies. Toxics, such as Polychlorinated Biphenyls (PCB's), dioxin, chlorinated benzenes

  18. Rapid microwave hydrothermal synthesis of ZnGa{sub 2}O{sub 4} with high photocatalytic activity toward aromatic compounds in air and dyes in liquid water

    SciTech Connect (OSTI)

    Sun Meng; Li Danzhen; Zhang Wenjuan; Chen Zhixin; Huang Hanjie; Li Wenjuan; He Yunhui; Fu Xianzhi

    2012-06-15

    ZnGa{sub 2}O{sub 4} was synthesized from Ga(NO{sub 3}){sub 3} and ZnCl{sub 2} via a rapid and facile microwave-assisted hydrothermal method. The photocatalytic properties of the as-prepared ZnGa{sub 2}O{sub 4} were evaluated by the degradation of pollutants in air and aqueous solution under ultraviolet (UV) light illumination. The results demonstrated that ZnGa{sub 2}O{sub 4} had exhibited efficient photocatalytic activities higher than that of commercial P25 (Degussa Co.) in the degradation of benzene, toluene, and ethylbenzene, respectively. In the liquid phase degradation of dyes (methyl orange, Rhodamine B, and methylene blue), ZnGa{sub 2}O{sub 4} has also exhibited remarkable activities higher than that of P25. After 32 min of UV light irradiation, the decomposition ratio of methyl orange (10 ppm, 150 mL) over ZnGa{sub 2}O{sub 4} (0.06 g) was up to 99%. The TOC tests revealed that the mineralization ratio of MO (10 ppm, 150 mL) was 88.1% after 90 min of reaction. A possible mechanism of the photocatalysis over ZnGa{sub 2}O{sub 4} was also proposed. - Graphical abstract: In the degradation of RhB under UV light irradiation, ZnGa{sub 2}O{sub 4} had exhibited efficient photo-activity, and after only 24 min of irradiation the decomposition ratio was up to 99.8%. Highlights: Black-Right-Pointing-Pointer A rapid and facile M-H method to synthesize ZnGa{sub 2}O{sub 4} photocatalyst. Black-Right-Pointing-Pointer The photocatalyst exhibits high activity toward benzene and dyes. Black-Right-Pointing-Pointer The catalyst possesses more surface hydroxyl sites than TiO{sub 2} (P25). Black-Right-Pointing-Pointer Deep oxidation of different aromatic compounds and dyes over catalyst.

  19. SALTSTONE VAULT CLASSIFICATION SAMPLES MODULAR CAUSTIC SIDE SOLVENT EXTRACTION UNIT/ACTINIDE REMOVAL PROCESS WASTE STREAM APRIL 2011

    SciTech Connect (OSTI)

    Eibling, R.

    2011-09-28

    Savannah River National Laboratory (SRNL) was asked to prepare saltstone from samples of Tank 50H obtained by SRNL on April 5, 2011 (Tank 50H sampling occurred on April 4, 2011) during 2QCY11 to determine the non-hazardous nature of the grout and for additional vault classification analyses. The samples were cured and shipped to Babcock & Wilcox Technical Services Group-Radioisotope and Analytical Chemistry Laboratory (B&W TSG-RACL) to perform the Toxic Characteristic Leaching Procedure (TCLP) and subsequent extract analysis on saltstone samples for the analytes required for the quarterly analysis saltstone sample. In addition to the eight toxic metals - arsenic, barium, cadmium, chromium, mercury, lead, selenium and silver - analytes included the underlying hazardous constituents (UHC) antimony, beryllium, nickel, and thallium which could not be eliminated from analysis by process knowledge. Additional inorganic species determined by B&W TSG-RACL include aluminum, boron, chloride, cobalt, copper, fluoride, iron, lithium, manganese, molybdenum, nitrate/nitrite as Nitrogen, strontium, sulfate, uranium, and zinc and the following radionuclides: gross alpha, gross beta/gamma, 3H, 60Co, 90Sr, 99Tc, 106Ru, 106Rh, 125Sb, 137Cs, 137mBa, 154Eu, 238Pu, 239/240Pu, 241Pu, 241Am, 242Cm, and 243/244Cm. B&W TSG-RACL provided subsamples to GEL Laboratories, LLC for analysis for the VOCs benzene, toluene, and 1-butanol. GEL also determines phenol (total) and the following radionuclides: 147Pm, 226Ra and 228Ra. Preparation of the 2QCY11 saltstone samples for the quarterly analysis and for vault classification purposes and the subsequent TCLP analyses of these samples showed that: (1) The saltstone waste form disposed of in the Saltstone Disposal Facility in 2QCY11 was not characteristically hazardous for toxicity. (2) The concentrations of the eight RCRA metals and UHCs identified as possible in the saltstone waste form were present at levels below the UTS. (3) Most of the inorganic species measured in the leachate do not exceed the MCL, SMCL or TW limits. (4) The inorganic waste species that exceeded the MCL by more than a factor of 10 were nitrate, nitrite and the sum of nitrate and nitrite. (5) Analyses met all quality assurance specifications of US EPA SW-846. (6) The organic species (benzene, toluene, 1-butanol, phenol) were either not detected or were less than reportable for the vault classification samples. (7) The gross alpha and radium isotopes could not be determined to the MCL because of the elevated background which raised the detection limits. (8) Most of the beta/gamma activity was from 137Cs and its daughter 137mBa. (9) The concentration of 137Cs and 90Sr were present in the leachate at concentrations 1/40th and 1/8th respectively than in the 2003 vault classification samples. The saltstone waste form placed in the Saltstone Disposal Facility in 2QCY11 met the SCHWMR R.61-79.261.24(b) RCRA metals requirements for a nonhazardous waste form. The TCLP leachate concentrations for nitrate, nitrite and the sum of nitrate and nitrite were greater than 10x the MCLs in SCDHEC Regulations R.61-107.19, Part I A, which confirms the Saltstone Disposal Facility classification as a Class 3 Landfill. The saltstone waste form placed in the Saltstone Disposal Facility in 2QCY11 met the R.61-79.268.48(a) non wastewater treatment standards.

  20. Synthesis metal nanoparticle

    DOE Patents [OSTI]

    Bunge, Scott D.; Boyle, Timothy J.

    2005-08-16

    A method for providing an anhydrous route for the synthesis of amine capped coinage-metal (copper, silver, and gold) nanoparticles (NPs) using the coinage-metal mesityl (mesityl=C.sub.6 H.sub.2 (CH.sub.3).sub.3 -2,4,6) derivatives. In this method, a solution of (Cu(C.sub.6 H.sub.2 (CH.sub.3).sub.3).sub.5, (Ag(C.sub.6 H.sub.2 (CH.sub.3).sub.3).sub.4, or (Au(C.sub.6 H.sub.2 (CH.sub.3).sub.3).sub.5 is dissolved in a coordinating solvent, such as a primary, secondary, or tertiary amine; primary, secondary, or tertiary phosphine, or alkyl thiol, to produce a mesityl precursor solution. This solution is subsequently injected into an organic solvent that is heated to a temperature greater than approximately 100.degree. C. After washing with an organic solvent, such as an alcohol (including methanol, ethanol, propanol, and higher molecular-weight alcohols), oxide free coinage NP are prepared that could be extracted with a solvent, such as an aromatic solvent (including, for example, toluene, benzene, and pyridine) or an alkane (including, for example, pentane, hexane, and heptane). Characterization by UV-Vis spectroscopy and transmission electron microscopy showed that the NPs were approximately 9.2.+-.2.3 nm in size for Cu.degree., (no surface oxide present), approximately 8.5.+-.1.1 nm Ag.degree. spheres, and approximately 8-80 nm for Au.degree..

  1. TREATMENT OF PRODUCED OIL AND GAS WATERS WITH SURFACTANT-MODIFIED ZEOLITE

    SciTech Connect (OSTI)

    Lynn E. Katz; R.S. Bowman; E.J. Sullivan

    2003-11-01

    Co-produced water from the oil and gas industry accounts for a significant waste stream in the United States. It is by some estimates the largest single waste stream in the country, aside from nonhazardous industrial wastes. Characteristics of produced water include high total dissolved solids content, dissolved organic constituents such as benzene and toluene, an oil and grease component, and chemicals added during the oil-production process. While most of the produced water is disposed via reinjection, some must be treated to remove organic constituents before the water is discharged. Current treatment options are successful in reducing the organic content; however, they cannot always meet the levels of current or proposed regulations for discharged water. Therefore, an efficient, cost-effective treatment technology is needed. Surfactant-modified zeolite (SMZ) has been used successfully to treat contaminated ground water for organic and inorganic constituents. In addition, the low cost of natural zeolites makes their use attractive in water-treatment applications. This report summarizes the work and results of this four-year project. We tested the effectiveness of surfactant-modified zeolite (SMZ) for removal of BTEX with batch and column experiments using waters with BTEX concentrations that are comparable to those of produced waters. The data from our experimental investigations showed that BTEX sorption to SMZ can be described by a linear isotherm model, and competitive effects between compounds were not significant. The SMZ can be readily regenerated using air stripping. We field-tested a prototype SMZ-based water treatment system at produced water treatment facilities and found that the SMZ successfully removes BTEX from produced waters as predicted by laboratory studies. When compared to other existing treatment technologies, the cost of the SMZ system is very competitive. Furthermore, the SMZ system is relatively compact, does not require the storage of potentially hazardous chemicals, and could be readily adapted to an automated system.

  2. Experimental and computational study of methane counterflow diffusion flames perturbed by trace amounts of either jet fuel or a 6-component surrogate under non-sooting conditions

    SciTech Connect (OSTI)

    Bufferand, H.; Tosatto, L.; La Mantia, B.; Smooke, M.D.; Gomez, A. [Department of Mechanical Engineering, Yale Center for Combustion Studies, Yale University, New Haven, CT 06520-8286 (United States)

    2009-08-15

    The chemical structure of a methane counterflow diffusion flame and of the same flame doped with 1000 ppm (molar) of either jet fuel or a 6-component jet fuel surrogate was analyzed experimentally, by gas sampling via quartz microprobes and subsequent GC/MS analysis, and computationally using a semi-detailed kinetic mechanism for the surrogate blend. Conditions were chosen to ensure that all three flames were non-sooting, with identical temperature profiles and stoichiometric mixture fraction, through a judicious selection of feed stream composition and strain rate. The experimental dataset provides a glimpse of the pyrolysis and oxidation behavior of jet fuel in a diffusion flame. The jet fuel initial oxidation is consistent with anticipated chemical kinetic behavior, based on thermal decomposition of large alkanes to smaller and smaller fragments and the survival of ring-stabilized aromatics at higher temperatures. The 6-component surrogate captures the same trend correctly, but the agreement is not quantitative with respect to some of the aromatics such as benzene and toluene. Various alkanes, alkenes and aromatics among the jet fuel components are either only qualitatively characterized or could not be identified, because of the presence of many isomers and overlapping spectra in the chromatogram, leaving 80% of the carbon from the jet fuel unaccounted for in the early pyrolysis history of the parent fuel. Computationally, the one-dimensional code adopted a semi-detailed kinetic mechanism for the surrogate blend that is based on an existing hierarchically constructed kinetic model for alkanes and simple aromatics, extended to account for the presence of tetralin and methylcyclohexane as reference fuels. The computational results are in reasonably good agreement with the experimental ones for the surrogate behavior, with the greatest discrepancy in the concentrations of aromatics and ethylene. (author)

  3. Understanding and predicting soot generation in turbulent non-premixed jet flames.

    SciTech Connect (OSTI)

    Wang, Hai; Kook, Sanghoon; Doom, Jeffrey; Oefelein, Joseph Charles; Zhang, Jiayao; Shaddix, Christopher R.; Schefer, Robert W.; Pickett, Lyle M.

    2010-10-01

    This report documents the results of a project funded by DoD's Strategic Environmental Research and Development Program (SERDP) on the science behind development of predictive models for soot emission from gas turbine engines. Measurements of soot formation were performed in laminar flat premixed flames and turbulent non-premixed jet flames at 1 atm pressure and in turbulent liquid spray flames under representative conditions for takeoff in a gas turbine engine. The laminar flames and open jet flames used both ethylene and a prevaporized JP-8 surrogate fuel composed of n-dodecane and m-xylene. The pressurized turbulent jet flame measurements used the JP-8 surrogate fuel and compared its combustion and sooting characteristics to a world-average JP-8 fuel sample. The pressurized jet flame measurements demonstrated that the surrogate was representative of JP-8, with a somewhat higher tendency to soot formation. The premixed flame measurements revealed that flame temperature has a strong impact on the rate of soot nucleation and particle coagulation, but little sensitivity in the overall trends was found with different fuels. An extensive array of non-intrusive optical and laser-based measurements was performed in turbulent non-premixed jet flames established on specially designed piloted burners. Soot concentration data was collected throughout the flames, together with instantaneous images showing the relationship between soot and the OH radical and soot and PAH. A detailed chemical kinetic mechanism for ethylene combustion, including fuel-rich chemistry and benzene formation steps, was compiled, validated, and reduced. The reduced ethylene mechanism was incorporated into a high-fidelity LES code, together with a moment-based soot model and models for thermal radiation, to evaluate the ability of the chemistry and soot models to predict soot formation in the jet diffusion flame. The LES results highlight the importance of including an optically-thick radiation model to accurately predict gas temperatures and thus soot formation rates. When including such a radiation model, the LES model predicts mean soot concentrations within 30% in the ethylene jet flame.

  4. Compounds for neutron radiation detectors and systems thereof

    DOE Patents [OSTI]

    Payne, Stephen A; Stoeffl, Wolfgang; Zaitseva, Natalia P; Cherepy, Nerine J; Carman, M. Leslie

    2014-05-27

    A material according to one embodiment exhibits an optical response signature for neutrons that is different than an optical response signature for gamma rays, said material exhibiting performance comparable to or superior to stilbene in terms of distinguishing neutrons from gamma rays, wherein the material is not stilbene, the material comprising a molecule selected from a group consisting of: two or more benzene rings, one or more benzene rings with a carboxylic acid group, one or more benzene rings with at least one double bound adjacent to said benzene ring, and one or more benzene rings for which at least one atom in the benzene ring is not carbon.

  5. Concurrent observations of air pollutants at two sites in the Pearl River Delta and the implication of regional transport

    E-Print Network [OSTI]

    2009-01-01

    xylene to ethylbenzene (b) i-butane to propane at TC and WQSxylene to ethylbenzene (b) i-butane to propane at TC and WQSxylene to ethylbenzene (b) i-butane to propane at TC and WQS

  6. Synthesis and Characterization of Nanoporous Materials and Their Films with Controlled Microstructure 

    E-Print Network [OSTI]

    Lee, In Ho

    2011-10-21

    .0 ?m), as well as to manipulate the density and structure of grain boundaries. Microstructural effects of silicalite-1 membranes on the gas separation are investigated by measuring the permeation and separation for xylene isomers. In the second section...

  7. 4-Chlorocrotonaldehyde as a unique chlorine-containing compound from the reaction of atomic chlorine with 1,3-butadiene in air at room temperature

    E-Print Network [OSTI]

    Wang, Weihong; Finlayson-Pitts, Barbara J

    2000-01-01

    J.N. Galloway, Evidence 1,3-butadiene concentration data,Evaporative emissions of 1,3-butadiene from petrol-fuelledtoluene, xylenes and 1,3-butadiene B. J. Finlayson-Pitts, W.

  8. molt.Stud.(19'77)43,1-rl. i 5 Arib .;*?i

    E-Print Network [OSTI]

    Marsh, Helene

    ,Queensland,481I, Australia. (Receivedl0 December1975) INTRODUCTION :iThemost remarkablemodificationof the radular in ethanol, cleared in xylene and vacuum embedded i" p"l".rr., i].ij sectlonswere cut at 5-'/ym. Two complete

  9. 1356 20 JUNE 2014 VOL 344 ISSUE 6190 sciencemag.org SCIENCE PHOTOS:(TOPTOBOTTOM)DENNISKUNKELMICROSCOPY,INC/VISUALSUNLIMTED,INC.;MAXALTAMOR/ALAMY

    E-Print Network [OSTI]

    Kim, Ho-Young

    --similar in many ways to those happening today--had dramatic effects on the vegeta- tion of Indonesia over the past ethanol produced from plants, but PTA is made by oxidizing p-xylene, a petroleum derivative. Pachero

  10. Nanoparticles in Flow Assurance in Hydrocarbon Energy Production Abbas Firoozabadi

    E-Print Network [OSTI]

    Firoozabadi, Abbas

    friendly alternative We have discovered that the addition of small amounts of methanol improves practice is using aromatic solvents such as xylene to prevent aspahltene precipitation Our work shows great

  11. RPSEA REPORT PROCEDURES

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

    version 7). http:webbook.nist.govchemistry Wu, Y., Bamgbade, B. A., Baled, H., Enick, R. M., Burgess, W. A., Tapriyal, D., McHugh, M. A., "Liquid Densities of Xylene...

  12. Composite Materials for Hazard Mitigation of Reactive Metal Hydrides.

    SciTech Connect (OSTI)

    Pratt, Joseph William; Cordaro, Joseph Gabriel; Sartor, George B.; Dedrick, Daniel E.; Reeder, Craig L.

    2012-02-01

    In an attempt to mitigate the hazards associated with storing large quantities of reactive metal hydrides, polymer composite materials were synthesized and tested under simulated usage and accident conditions. The composites were made by polymerizing vinyl monomers using free-radical polymerization chemistry, in the presence of the metal hydride. Composites with vinyl-containing siloxane oligomers were also polymerized with and without added styrene and divinyl benzene. Hydrogen capacity measurements revealed that addition of the polymer to the metal hydride reduced the inherent hydrogen storage capacity of the material. The composites were found to be initially effective at reducing the amount of heat released during oxidation. However, upon cycling the composites, the mitigating behavior was lost. While the polymer composites we investigated have mitigating potential and are physically robust, they undergo a chemical change upon cycling that makes them subsequently ineffective at mitigating heat release upon oxidation of the metal hydride. Acknowledgements The authors would like to thank the following people who participated in this project: Ned Stetson (U.S. Department of Energy) for sponsorship and support of the project. Ken Stewart (Sandia) for building the flow-through calorimeter and cycling test stations. Isidro Ruvalcaba, Jr. (Sandia) for qualitative experiments on the interaction of sodium alanate with water. Terry Johnson (Sandia) for sharing his expertise and knowledge of metal hydrides, and sodium alanate in particular. Marcina Moreno (Sandia) for programmatic assistance. John Khalil (United Technologies Research Corp) for insight into the hazards of reactive metal hydrides and real-world accident scenario experiments. Summary In an attempt to mitigate and/or manage hazards associated with storing bulk quantities of reactive metal hydrides, polymer composite materials (a mixture of a mitigating polymer and a metal hydride) were synthesized and tested under simulated usage and accident conditions. Mitigating the hazards associated with reactive metal hydrides during an accident while finding a way to keep the original capability of the active material intact during normal use has been the focus of this work. These composites were made by polymerizing vinyl monomers using free-radical polymerization chemistry, in the presence of the metal hydride, in this case a prepared sodium alanate (chosen as a representative reactive metal hydride). It was found that the polymerization of styrene and divinyl benzene could be initiated using AIBN in toluene at 70 degC. The resulting composite materials can be either hard or brittle solids depending on the cross-linking density. Thermal decomposition of these styrene-based composite materials is lower than neat polystyrene indicating that the chemical nature of the polymer is affected by the formation of the composite. The char-forming nature of cross-linked polystyrene is low and therefore, not an ideal polymer for hazard mitigation. To obtain composite materials containing a polymer with higher char-forming potential, siloxane-based monomers were investigated. Four vinyl-containing siloxane oligomers were polymerized with and without added styrene and divinyl benzene. Like the styrene materials, these composite materials exhibited thermal decomposition behavior significantly different than the neat polymers. Specifically, the thermal decomposition temperature was shifted approximately 100 degC lower than the neat polymer signifying a major chemical change to the polymer network. Thermal analysis of the cycled samples was performed on the siloxane-based composite materials. It was found that after 30 cycles the siloxane-containing polymer composite material has similar TGA/DSC-MS traces as the virgin composite material indicating that the polymer is physically intact upon cycling. Hydrogen capacity measurements revealed that addition of the polymer to the metal hydride in the form of a composite material reduced the inherent hydrogen storage capacity of the material. This

  13. Theoretical Study of Chain Transfer to Solvent Reactions of Alkyl Nazanin Moghadam,

    E-Print Network [OSTI]

    Rappe, Andrew M.

    to the oxygen atom in n-butanol, from the methylene group in MEK, and from a methyl group in p-xylene by a live(d,p), 6-311G(d), and 6-311G(d,p)) is investigated. Among n-butanol, sec-butanol, and tert- butanol, tert of chain transfer to n-butanol reactions compared to those of chain transfer to MEK and p-xylene reactions

  14. Atmos. Chem. Phys., 7, 20572071, 2007 www.atmos-chem-phys.net/7/2057/2007/

    E-Print Network [OSTI]

    Meskhidze, Nicholas

    -xylene, hexamethylbenzene, phenol, m-cresol and aniline R. Koch1,2, R. Knispel1, M. Elend1, M. Siese1,2, and C. Zetzsch1,2 1-xylene, hexamethylbenzene, phenol, m-cresol and aniline by observing decays of OH at temperatures where the thermal back work on their degradation mechanism (Jenkin et al., 2003; Bloss et al., 2004). This paper summarises

  15. Distributed Model Predictive Control of Nonlinear and Two-Time-Scale Process Networks

    E-Print Network [OSTI]

    Chen, Xianzhong

    2012-01-01

    process of alkylation of benzene with ethylene to produce ethylbenzene is widely used in the petrochemicalprocess of alkylation of benzene with ethylene to produce ethylbenzene is widely used in the petrochemical

  16. Health Hazards in Indoor Air

    E-Print Network [OSTI]

    Logue, Jennifer M.

    2012-01-01

    acrolein, benzene, 1,3-butadiene, 1,4- dichlorobenzene,1,4-dichlorobenzene, benzene, and 1,3-butadiene are specificacetaldehyde *butadiene, 1,3- *dichlorobenzene, 1,4- benzyl

  17. Health Hazards in Indoor Air

    E-Print Network [OSTI]

    Logue, Jennifer M.

    2012-01-01

    acrolein, benzene, 1,3-butadiene, 1,4- dichlorobenzene,benzene, and 1,3-butadiene are specific products.acetaldehyde *butadiene, 1,3- *dichlorobenzene, 1,4- benzyl

  18. Vehicular emission of volatile organic compounds (VOCs) from a tunnel study in Hong Kong

    E-Print Network [OSTI]

    2009-01-01

    a focus on benzene and 1,3- butadiene, Atmos. Environ. , 30,propylbenzene cis-2-butene 1,3-butadiene 2,3-dimethylbutaneVOCs (e.g. benzene and 1,3-butadiene) emitted from vehicles

  19. Palladium-Catalyzed Direct Functionalization of Aromatic C-H Bonds: Development of Methods for Direct Amination and Mechanistic Studies of Direct Arylation of Benzene and Pyridine N-Oxide

    E-Print Network [OSTI]

    Tan, Yichen

    2013-01-01

    Arenes ……..…. ………………………………..14 Palladium-Catalyzed DirectPalladium-Catalyzed Direct Functionalization of Aromatic C-HTan All rights reserved Abstract Palladium-Catalyzed Direct

  20. Indoor Residential Chemical Exposures as Risk Factors for Asthma and Allergy in Infants and Children: a Review

    E-Print Network [OSTI]

    Mendell, M.J.

    2006-01-01

    organic compounds such as formaldehyde, benzene, and phthalates, indoor materials or finishes such as carpet, flexible flooring, paint,