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Sample records for incipient aromatic polycondensates

  1. A general synthetic strategy for the design of new BODIPY fluorophores based on pyrroles with polycondensed aromatic and metallocene substituents.

    Science.gov (United States)

    Schmidt, Elena Yu; Zorina, Nadezhda V; Dvorko, Marina Yu; Protsuk, Nadezhda I; Belyaeva, Kseniya V; Clavier, Gilles; Méallet-Renault, Rachel; Vu, Thanh T; Mikhaleva, Al'bina I; Trofimov, Boris A

    2011-03-07

    BODIPYrrole: A general strategy for the design of novel BODIPY fluorophores based on pyrroles with polycondensed aromatic and metallocene substituents has been developed. The strategy involves the acylation of the condensed substituent and treatment of the acylated derivative (as oxime) with acetylene in MOH/DMSO (M = alkali metal) to give pyrroles that were then used for assembly of the BODIPY fluorophores (see scheme). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Aromatic polymers obtained by precipitation polycondensation, 2a) Synthesis of poly(ether ketone ether ketone ketone) (PEKEKK)

    OpenAIRE

    Zolotukhin, Mikhail K.; Rueda, Daniel R.; Baltá Calleja, Francisco José; Bruix, M.; Cagiao, M. E.; Bulai, Anna; Gileva, Natalia G.

    1997-01-01

    A high molecular weight, linear aromatic poly(ether ketone ether ketone ketone) (PEKEKK) has been synthesized by electrophilic Friedel-Crafts acylation condensation of 1,4-diphenoxybenzophenone with terephthaloyl chloride. The syntheses were performed as precipitation polycondensations, and the polyketones were obtained in particle form. The viscosity (molecular weight), shape and size of these particles were found to be strongly dependent on the reaction conditions. For low monomer concen...

  3. Living Polycondensation: Synthesis of Well-Defined Aromatic Polyamide-Based Polymeric Materials

    KAUST Repository

    Alyami, Mram Z.

    2016-11-01

    Chain growth condensation polymerization is a powerful tool towards the synthesis of well-defined polyamides. This thesis focuses on one hand, on the synthesis of well-defined aromatic polyamides with different aminoalkyl pendant groups with low polydispersity and controlled molecular weights, and on the other hand, on studying their thermal properties. In the first project, well-defined poly (N-octyl-p-aminobenzoate) and poly (N-butyl-p-aminobenzoate) were synthesized, and for the first time, their thermal properties were studied. In the second project, ethyl4-aminobenzoate, ethyl 4-octyl aminobenzoate and 4-(hydroxymethyl) benzoic acid were used as novel efficient initiators of ε-caprolactone with t-BuP2 as a catalyst. Macroinitiator and Macromonomer of poly (ε-caprolactone) were synthesized with ethyl 4-octyl aminobenzoate and ethyl 4-aminobenzoate as initiators to afford polyamide-block-poly (ε-caprolactone) and polyamide-graft-poly (ε-caprolactone) by chain growth condensation polymerization (CGCP). In the third project, a new study has been done on chain growth condensation polymerization to discover the probability to synthesize new polymers and studied their thermal properties. For this purpose, poly (N-cyclohexyl-p-aminobenzoate) and poly (N-hexyl-p-aminobenzoate) were synthesized with low polydispersity and controlled molecular weights.

  4. Synthesis of polyglycocarbonates through polycondensation of glucopyranosides with CO2

    KAUST Repository

    Pati, Debasis

    2017-03-17

    Starting from α-methyl D-glucopyranoside (MDG), three strategies of synthesis of polyglycocarbonates through direct polycondensation with CO2 were tried. Using unprotected MDG for reaction with CO2, water soluble oligoglycocarbonates could be obtained; α-methyl-2,3-di-O-methyl D-glucopyranoside (MDMG) which had its hydroxyls in the C2 and C3 positions protected was also subjected to polycondensation with CO2, affording polyglycocarbonates of limited molar mass due to an equilibrium that prevented the progress of the condensation reaction as in the previous case. Lastly, the polycondensation of MDMG with CO2 and aliphatic or aromatic dihalides was carried out in the presence of Cs2CO3; this resulted in the formation of polyglycocarbonates of rather high molar mass containing either aliphatic or aromatic linkers. The structures of the synthesized monomers and polyglycocarbonates were thoroughly characterized. The thermal properties of the obtained polyglycocarbonates were further investigated by TGA and DSC.

  5. Development of a quantitative theory of polycondensation

    NARCIS (Netherlands)

    Kuchanov, S.; Slot, J.J.M.; Stroeks, A.

    2004-01-01

    This review presents the first systematic treatment of the voluminous literature on the theory of polycondensation. Processes for obtaining homo- and copolymers with linear and branched macromolecules are considered. Emphasis is on a thorough discussion of various polycondensation models, and the

  6. Thermal polycondensation of anthracene for carbon precursors

    Czech Academy of Sciences Publication Activity Database

    Valovičová, Věra; Plevová, Eva; Vaculíková, Lenka; Ritz, M.; Vallová, S.

    2016-01-01

    Roč. 124, č. 1 (2016), s. 261-267 ISSN 1388-6150 R&D Projects: GA MŠk ED2.1.00/03.0082; GA MŠk(CZ) LO1406 Institutional support: RVO:68145535 Keywords : anthracene * polycondensation * mesophase Subject RIV: DB - Geology ; Mineralogy Impact factor: 1.953, year: 2016 http://link.springer.com/article/10.1007%2Fs10973-015-5124-9

  7. Cs2CO3-promoted polycondensation of CO2with diols and dihalides for the synthesis of miscellaneous polycarbonates

    KAUST Repository

    Chen, Zuliang

    2016-07-12

    A one-pot protocol for the direct synthesis of polycarbonates through polycondensation of diols, dihalides and CO2 in the presence of Cs2CO3 is described. The conditions were optimized by studying the polycondensation of CO2 with 1,4-phenylenedimethanol and 1,4-dibromobutane as model monomers. Then, diols and dihalides with different spacers between the reactive groups including aliphatic, aromatic and poly(ethylene glycol) were tested under optimal conditions. Miscellaneous polycarbonates exhibiting molar masses in the range of 43 000 g mol-1 (GPC) and conversion higher than 96% could be obtained. The proposed mechanism rules out the possibility of ether linkage formation during polycondensation and accounts for the creation of carbonate linkages in two different ways. The thermal properties of the synthesized polycarbonates were unveiled by differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA). © 2016 The Royal Society of Chemistry.

  8. Chimerical Pyrene-Based [7]Helicenes as Twisted Polycondensed Aromatics

    Czech Academy of Sciences Publication Activity Database

    Buchta, Michal; Rybáček, Jiří; Jančařík, Andrej; Kudale, A. A.; Buděšínský, Miloš; Vacek Chocholoušová, Jana; Vacek, Jaroslav; Bednárová, Lucie; Císařová, I.; Bodwell, G. J.; Starý, Ivo; Stará, Irena G.

    2015-01-01

    Roč. 21, č. 24 (2015), s. 8910-8917 ISSN 0947-6539 R&D Projects: GA ČR(CZ) GAP207/10/2207 Institutional support: RVO:61388963 Keywords : alkynes * asymmetric synthesis * chirality * cycloisomerisation * helical structures Subject RIV: CC - Organic Chemistry Impact factor: 5.771, year: 2015

  9. Preparation of microspheres and microcapsules by interfacial polycondensation techniques.

    Science.gov (United States)

    Arshady, R

    1989-01-01

    A methodological review of the production of microspheres/microcapsules by interfacial polycondensation is presented and the mechanisms of particle and capsule formation are discussed. Procedures for interfacial polycondensation employed for the preparation of microspheres/microcapsules involve the polycondensation of two complementary monomers in a two phase suspension system. Each of the two complementary monomers resides largely in one of the two immiscible phases in the suspension system. The resulting polycondensate, which is formed at or on one side of the interface, may, or may not, be soluble in the droplet phase. If the polymer is soluble in the droplets, particulate microspheres or monolithic microcapsules are formed, i.e. particle forming interfacial polycondensation. If the polymer is insoluble in the droplets, it forms a membrane around them, and the droplets are thus individually encapsulated by the polymer. This leads to the formation of capsular microspheres or reservoir microcapsules, and hence capsule forming interfacial polycondensation. A major example of particle forming interfacial polycondensation is that of phosgene with bisphenol A recently developed for the production of polycarbonate resins in particle form. Capsule forming interfacial polycondensation is widely used to prepare polyamide (nylon) microcapsules containing proteins, pharmaceuticals, etc.

  10. Trends in the development of polycondensation and condensation polymers

    International Nuclear Information System (INIS)

    Vinogradova, Svetlana V; Vasnev, Valery A

    2004-01-01

    New trends in the development of polycondensation methods, elucidation of the main principles of macromolecular design of polymeric chains and preparation of novel promising condensation polymers are considered and analysed.

  11. magnetooptical phenomena in microcrystal suspensions of deuterated aromatic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Spartakov, A.A.; Tolstoi, N.A. [St. Petersburg State Univ., Peterhof (Russian Federation)

    1995-11-01

    Magnetooptical studies of microcrystal suspensions of aromatic molecules containing polycondensed benzene rings with deuterium atoms substituted for hydrogen atoms showed that the new type of magnetism (aromagnetism) that was found in microcrystals of usual (undeuterated) aromatic compounds cannot be explained by the magnetic ordering of nuclear spins in these microcrystals. 4 refs., 1 fig.

  12. A novel kind of concrete superplasticizer based on aryl isocyanate polycondensates

    Science.gov (United States)

    Ding, Bei; Qian, Shanshan; Qiu, Ying; Wang, Yi; Zheng, Chunyang; Wang, Gaoming

    2017-03-01

    A novel superplasticizer was synthesized by polycondensation of Alkyl phenol phosphate and toluene diisocyanate grafting with methoxy polyoxyethylene ether (MPEG). The chemical structure and molecular weight of polycondensates molecules were determined by 1H nuclear magnetic resonance (NMR) and gel permeation chromatography respectively. The experimental results indicated that the polycondensates of Alkyl phenol phosphate and toluene diisocyanate grafting with MPEG not only exhibited good water-reducing properties but also demonstrated effective anti-clay abilities alone. Furthermore, the polycondensates showed good fluidity maintaining abilities within 1-3 h and good workability of concrete. The results of T500 Time experiments show that lower plastic viscosity of the polycondensates leads to fresh concrete much “looser” than conventional PCEs in self-compacting concrete.

  13. Polycondensation Resins by Flavonoid Tannins Reaction with Amines

    Directory of Open Access Journals (Sweden)

    Francisco-Jose Santiago-Medina

    2017-01-01

    Full Text Available Reaction of a condensed flavonoid tannin, namely mimosa tannin extract with a hexamethylene diamine, has been investigated. For that purpose, catechin was also used as a flavonoid model compound and treated in similar conditions. Solid-state cross-polarisation/magic-angle spinning (CP-MAS carbon 13 nuclear magnetic resonance (13C NMR and matrix assisted laser desorption ionisation time of flight (MALDI-ToF mass spectroscopy studies revealed that polycondensation compounds leading to resins were obtained by the reaction of the amines with the phenolic hydroxy groups of the tannin. Simultaneously, a second reaction leading to the formation of ionic bonds between the two groups occurred. These new reactions have been shown to clearly lead to the reaction of several phenolic hydroxyl groups, and flavonoid unit oligomerisation, to form hardened resins.

  14. Characterization of carbon cryogels synthesized by sol-gel polycondensation

    Directory of Open Access Journals (Sweden)

    BILJANA BABIC

    2005-02-01

    Full Text Available Resorcinol-formaldehyde (RF cryogels were synthesized by the sol-gel polycondensation of resorcinol (R with formaldehyde (F and freeze-drying was carried out with t-butanol. Carbon cryogels were obtained by pyrolyzing RF cryogels in an inert atmosphere. Characterization by nitrogen adsorption showed that the carbon cryogels were micro and mesoporous materials with high specific surface areas (SBET ~ 550 m2/g. Cyclic voltammetry experiments at various scan rates (2 to 200 mV s-1 were performed to study the electrical double-layer charging of carbon cryogel electrodes in 0.5 mol dm-3 HClO4 solution. It has been demonstrated that it is possible to sub-divide the total specific capacitance into the mesoporous and the microporous specific capacitance by analyzing the linear dependence of the charge (q on the reciprocal of the square root of the potential scan rate (v-1/2, and the linear dependence of the reciprocal charge (1/q on the square root of the potential scan rate (v-1/2. The specific capacitance was found to be constant over a wide range of sample weight (12.5 to 50.0 mg and a very promising specific capacitance value of 150 F/g, was found for this material operating in an acidic 0.5 mol dm-3 HClO4 solution at room temperature.

  15. Interfacial Polycondensation Synthesis of Optically Sensitive Polyurea Microcapsule

    Directory of Open Access Journals (Sweden)

    Weidong Lai

    2014-01-01

    Full Text Available TMPTA prepolymer resin and photoinitiators of ITX/TPO had been encapsulated in core-shell structured microcapsules as optical responding ingredients based on interfacial polycondensation method, and polyurea structured microcapsule shell had been formed on the sheared O/W interface. The synthesized microcapsule had regular core-shell structure with the diameter of about 0.455 μm and shell thickness of about 40 nm. UV-visible absorption spectra indicated that the encapsulated ITX and TPO photoinitiators could efficiently absorb UV irradiation. Under exposure, the C=C bonds absorbance of the microencapsulated TMPTA decreased rapidly and then nearly unchanged during further exposure after 30 s. This implied that the optical response was achieved by C=C bond cleavage of TMPTA monomer initiated by the photoinitiator radicals, to form network polymers in microcapsules. The relative crosslinking rate was about 50%. Due to core polymer formation, the thermal phase change temperature of exposed microcapsules was narrowed and ranged from 105 to 205°C, compared with that from 125 to 260°C of unexposed microcapsules. Furthermore, the image density decrease at longer irradiation time had also verified the optical responding function of the synthesized microcapsules in macroscopic viewpoint.

  16. Use of co2 for the synthesis of cyclic glycocarbonates and linear polyglycocarbonates by polycondensation from glycans

    KAUST Repository

    Gnanou, Yves

    2016-10-20

    Provided herein are methods for synthesizing cyclic carbonates, glycocarbonates, and polyglycocarbonates by reacting polyol glycans with carbon dioxide. Synthesis can include selective polycondensation of polyol glycan hydroxyl moieties.

  17. Incipient plasticity in metallic thin films

    NARCIS (Netherlands)

    Soer, W. A.; De Hosson, J. Th. M.; Minor, A. M.; Shan, Z.; Asif, S. A. Syed; Warren, O. L.

    2007-01-01

    The authors have compared the incipient plastic behaviors of Al and Al-Mg thin films during indentation under load control and displacement control. In Al-Mg, solute pinning limits the ability of dislocations to propagate into the crystal and thus substantially affects the appearance of plastic

  18. Incipient motion of gravel and coal beds

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    2Department of Civil Engineering, S R K R Engineering College, Bhimavaram. 534202, India e-mail: sdey@civil.iitkgp.ernet.in. MS received 15 January 2002. Abstract. An experimental study on incipient motion of gravel and coal beds under unidirectional steady-uniform flow is presented. Experiments were carried out in a ...

  19. Molecular Weight and Structural Properties of Biodegradable PLA Synthesized with Different Catalysts by Direct Melt Polycondensation

    Directory of Open Access Journals (Sweden)

    Hyung Woo Lee

    2015-09-01

    Full Text Available Production of biodegradable polylactic acid (PLA from biomassbased lactic acid is widely studied for substituting petro-based plastics or polymers. This study investigated PLA production from commercial lactic acid in a batch reactor by applying a direct melt polycondensation method with two kinds of catalyst, γ-aluminium(III oxide (γ-Al2O3 or zinc oxide (ZnO, in reduced pressure. The molecular weight of the synthesized PLA was determined by capillary viscometry and its structural properties were analyzed by functional group analysis using FT-IR. The yields of polymer production with respect to the theoretical conversion were 47% for γ-Al2O3 and 35% for ZnO. However, the PLA from ZnO had a higher molecular weight (150,600 g/mol than that from γ-Al2O3 (81,400 g/mol. The IR spectra of the synthesized PLA from both catalysts using polycondensation show the same behavior of absorption peaks at wave numbers from 4,500 cm-1 to 500 cm-1, whereas the PLA produced by two other polymerization methods – polycondensation and ring opening polymerization –showed a significant difference in % transmittance intensity pattern as well as peak area absorption at a wave number of 3,500 cm-1 as –OH vibration peak and at 1,750 cm-1 as –C=O carbonyl vibrational peak.

  20. The link between Movability Number and Incipient Motion in river ...

    African Journals Online (AJOL)

    This allowed for a firmer definition of Incipient Motion as well as a new bedload transportation equation. Additional laboratory experimentation for Particle Reynolds number over the range 0.12-486 facilitated the improved prediction of Incipient Motion from a plot of the critical Movability Number vs. Particle Reynolds number ...

  1. The course of incipient diabetic nephropathy

    DEFF Research Database (Denmark)

    Christensen, Cramer; Mogensen, C E

    1985-01-01

    (incipient diabetic nephropathy) were studied. For comparison 18 normals, 23 diabetics with normal albumin excretion and 10 patients with overt nephropathy were also examined. Diastolic blood pressure (DBP) was elevated to 88 +/- 9 mmHg (mean +/- S.D.) compared to patients with normal urinary albumin...... excretion: 80 +/- 7 (S.D.) (2p = 0.13%) but was below pressures in patients with overt diabetic nephropathy 109 +/- 15 (2p = 0.002%). Glomerular filtration rate (GFR) was elevated to 142 +/- 21 ml/min (mean +/- S.D.) compared to 132 +/- 9 in patients with normal urinary albumin excretion (2p = 4.3%). Renal......With the aim of defining the transitional phase from normal or near normal albumin excretion to overt diabetic nephropathy, 23 male diabetics of more than 7 years' duration, below 40 years of age and a baseline urinary albumin excretion above 15 micrograms/min but without clinical proteinuria...

  2. Catalyst Influence on Undesired Side Reactions in the Polycondensation of Fully Bio-Based Polyester Itaconates

    Directory of Open Access Journals (Sweden)

    Ina Schoon

    2017-12-01

    Full Text Available Bio-based unsaturated polyester resins derived from itaconic acid can be an alternative to established resins of this type in the field of radical-curing resins. However, one of the challenges of these polyester itaconates is the somewhat more elaborate synthetic process, especially under polycondensation conditions used on an industrial scale. The α,β-unsaturated double bond of the itaconic acid is prone to side reactions that can lead to the gelation of the polyester resin under standard conditions. This is especially true when bio-based diols such as 1,3-propanediol or 1,4-butanediol are used to obtain resins that are 100% derived from renewable resources. It was observed in earlier studies that high amounts of these aliphatic diols in the polyester lead to low conversion and gelation of the resins. In this work, a catalytic study using different diols was performed in order to elucidate the reasons for this behavior. It was shown that the choice of catalyst has a crucial influence on the side reactions occurring during the polycondensation reactions. In addition, the side reactions taking place were identified and suppressed. These results will allow for the synthesis of polyester itaconates on a larger scale, setting the stage for their industrial application.

  3. On the Effect of Microwave Energy on Lipase-Catalyzed Polycondensation Reactions

    Directory of Open Access Journals (Sweden)

    Alessandro Pellis

    2016-09-01

    Full Text Available Microwave energy (MWe is, nowadays, widely used as a clean synthesis tool to improve several chemical reactions, such as drug molecule synthesis, carbohydrate conversion and biomass pyrolysis. On the other hand, its exploitation in enzymatic reactions has only been fleetingly investigated and, hence, further study of MWe is required to reach a precise understanding of its potential in this field. Starting from the authors’ experience in clean synthesis and biocatalyzed reactions, this study sheds light on the possibility of using MWe for enhancing enzyme-catalyzed polycondensation reactions and pre-polymer formation. Several systems and set ups were investigated involving bulk and organic media (solution phase reactions, different enzymatic preparations and various starting bio-based monomers. Results show that MWe enables the biocatalyzed synthesis of polyesters and pre-polymers in a similar way to that reported using conventional heating with an oil bath, but in a few cases, notably bulk phase polycondensations under intense microwave irradiation, MWe leads to a rapid enzyme deactivation.

  4. Photoresponsive Azopolyester–PMMA Block Copolymers Obtained by Combination of ATRP, Polycondensation, and “Click” Chemistry

    DEFF Research Database (Denmark)

    Berges, Cristina; Javakhishvili, Irakli; Hvilsted, Søren

    2012-01-01

    Novel azobenzene‐containing block copolymers (BCs) with a polyester block bearing azobenzene moieties in the side chain and a poly (methyl methacrylate) (PMMA) block have been synthesized by the combination of atom transfer radical polymerization (ATRP), polycondensation, and “click” chemistry. Two...

  5. Formation of Poly(ethylene phosphates) in Polycondensation of H3PO4 with Ethylene Glycol. Kinetic and Mechanistic Study

    NARCIS (Netherlands)

    Pretula, Julia; Kaluzynski, Krzysztof; Wisniewski, Blazej; Szymanski, Ryszard; Loontjens, Ton; Penczek, Stanislaw

    2008-01-01

    Conditions of synthesis of poly(ethylene phosphates) in reaction of H3PO4 with HOCH2CH2OH (EG), the actual path of polycondensation, and structure of the obtained polymers (mostly oligomers) and kinetics of reaction are described. Preliminary kinetic information, based on the comparison of the

  6. Silver (I-coordinated bis(trimethoxysilylpropylamine Polycondensate for Adsorptive Removal of Iodide from Aqueous Solutions

    Directory of Open Access Journals (Sweden)

    Zhang Huifang

    2016-01-01

    Full Text Available Silver-coordinated bis(trimethoxysilylpropylamine polycondensate (TSPA-AgNO3 was prepared and used to adsorb iodide ions in aqueous solutions. Batch adsorption studies were performed to investigate the effects of pH, temperature and coexisting NaCl on adsorption behavior. The results show that TSPA-AgNO3 is easy to prepare and remarkably efficient in adsorbing iodide in water, especially in acidic solutions. Furthermore, increased temperature accelerated the adsorption, while coexisting NaCl inhibited the adsorption. TSPA-AgNO3 also proved to be chemically stable in simulated environmental situations, which reveals a promising potential for applying this method to the disposal of radioactive iodide in environment water.

  7. Synthesis and characterization of poly(ester amide from remewable resources through melt polycondensation

    Directory of Open Access Journals (Sweden)

    B. B. Wang

    2014-01-01

    Full Text Available Biodegradable poly(ester amides (PEAs were synthesized from lactic acid and 11-aminoundecanoic acid via melt polycondensation. Molecular weights, chemical structures and thermal properties of the poly(ester amides were characterized in terms of gel permeation chromatography (GPC, Fourier transform infrared spectroscopy (FTIR, 1H nuclear magnetic resonance (1H NMR, differential scanning calorimetry (DSC and thermogravimetric analysis (TGA, respectively. The PEAs have low molecular weights and display a lower cold crystallization temperature as well as smaller crystallinity by comparison with the pure poly(lactic acid (PLA. The incorporation of the 11-aminoundecanoic acid into the PLA chain not only improved the thermal stability but changed the decomposition process.

  8. Microencapsulation of butyl stearate as a phase change material by interfacial polycondensation in a polyurea system

    Energy Technology Data Exchange (ETDEWEB)

    Chen Liang [College of Material Science and Engineering, Nanjing University of Technology, Nanjing 210009 (China)], E-mail: doseng_1982@hotmail.com; Xu Lingling; Shang Hongbo; Zhang Zhibin [College of Material Science and Engineering, Nanjing University of Technology, Nanjing 210009 (China)

    2009-03-15

    For the last 20 years, microencapsulated phase change materials (MicroPCMs), which combine microencapsulation technology and phase change material, have been attracted more and more interest. By overcoming some limitations of the PCMs, the MicroPCMs improve the efficiency of PCMs and make it possible to apply PCMs in many areas. In this experiment, polyurea microcapsules containing phase change materials were prepared using interfacial polycondensation method. Toluene-2,4-diisocyanate (TDI) and ethylenediamine (EDA) were chosen as monomers. Butyl stearate was employed as a core material. The MicroPCMs' properties have been characterized by dry weight analysis, differential scanning calorimetry, Fourier transform IR spectra analysis and optical microscopy. The results show that the MicroPCMs were synthesized successfully and that, the phase change temperature was about 29 deg. C, the latent heat of fusion was about 80 J g{sup -1}, the particle diameter was 20-35 {mu}m.

  9. Microencapsulation of butyl stearate as a phase change material by interfacial polycondensation in a polyurea system

    International Nuclear Information System (INIS)

    Chen Liang; Xu Lingling; Shang Hongbo; Zhang Zhibin

    2009-01-01

    For the last 20 years, microencapsulated phase change materials (MicroPCMs), which combine microencapsulation technology and phase change material, have been attracted more and more interest. By overcoming some limitations of the PCMs, the MicroPCMs improve the efficiency of PCMs and make it possible to apply PCMs in many areas. In this experiment, polyurea microcapsules containing phase change materials were prepared using interfacial polycondensation method. Toluene-2,4-diisocyanate (TDI) and ethylenediamine (EDA) were chosen as monomers. Butyl stearate was employed as a core material. The MicroPCMs' properties have been characterized by dry weight analysis, differential scanning calorimetry, Fourier transform IR spectra analysis and optical microscopy. The results show that the MicroPCMs were synthesized successfully and that, the phase change temperature was about 29 deg. C, the latent heat of fusion was about 80 J g -1 , the particle diameter was 20-35 μm

  10. Microencapsulation of butyl stearate as a phase change material by interfacial polycondensation in a polyurea system

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Chen; Lingling, Xu; Hongbo, Shang; Zhibin, Zhang [College of Material Science and Engineering, Nanjing University of Technology, Nanjing 210009 (China)

    2009-03-15

    For the last 20 years, microencapsulated phase change materials (MicroPCMs), which combine microencapsulation technology and phase change material, have been attracted more and more interest. By overcoming some limitations of the PCMs, the MicroPCMs improve the efficiency of PCMs and make it possible to apply PCMs in many areas. In this experiment, polyurea microcapsules containing phase change materials were prepared using interfacial polycondensation method. Toluene-2,4-diisocyanate (TDI) and ethylenediamine (EDA) were chosen as monomers. Butyl stearate was employed as a core material. The MicroPCMs' properties have been characterized by dry weight analysis, differential scanning calorimetry, Fourier transform IR spectra analysis and optical microscopy. The results show that the MicroPCMs were synthesized successfully and that, the phase change temperature was about 29 C, the latent heat of fusion was about 80 J g{sup -1}, the particle diameter was 20-35 {mu}m. (author)

  11. Newly Developed Techniques on Polycondensation, Ring-Opening Polymerization and Polymer Modification: Focus on Poly(Lactic Acid)

    Science.gov (United States)

    Hu, Yunzi; Daoud, Walid A.; Cheuk, Kevin Ka Leung; Lin, Carol Sze Ki

    2016-01-01

    Polycondensation and ring-opening polymerization are two important polymer synthesis methods. Poly(lactic acid), the most typical biodegradable polymer, has been researched extensively from 1900s. It is of significant importance to have an up-to-date review on the recent improvement in techniques for biodegradable polymers. This review takes poly(lactic acid) as the example to present newly developed polymer synthesis techniques on polycondensation and ring-opening polymerization reported in the recent decade (2005–2015) on the basis of industrial technique modifications and advanced laboratory research. Different polymerization methods, including various solvents, heating programs, reaction apparatus and catalyst systems, are summarized and compared with the current industrial production situation. Newly developed modification techniques for polymer properties improvement are also discussed based on the case of poly(lactic acid). PMID:28773260

  12. Current Signature Analysis as Diagnosis Media for Incipient Fault Detection

    Directory of Open Access Journals (Sweden)

    MIHET-POPA, L.

    2007-11-01

    Full Text Available This paper focuses on the experimental investigation for incipient fault detection and fault detection methods existing in the literature, using Wound Rotor Induction Machine (WRIM. Three main experiments (one for stator phase unbalance, one for rotor phase unbalance and one for turn-to-turn faults have been performed to study the electrical behavior of the WRIM. The article aims to provide further documentation for an advanced condition monitoring system, in order to avoid undesirable operating conditions and to detect and diagnose incipient electrical faults. A description of the measurement system and experimental investigation are presented and stator and rotor currents spectrum of the WRIM are analyzed.

  13. Preparation of robust polyamide microcapsules by interfacial polycondensation of p-phenylenediamine and sebacoyl chloride and plasticization with oleic acid

    OpenAIRE

    Natacha Rosa; Martins, GV; Margarida Bastos; Gois, JR; Coelho, JFJ; Marques, J; Tavares, CJ; Magalhães, F. D.

    2015-01-01

    Microcapsules produced by interfacial polycondensation of p-phenylenediamine (PPD) and sebacoyl chloride (SC) were studied. The products were characterized in terms of morphology, mean diameter and effectiveness of dodecane encapsulation. The use of Tween 20 as dispersion stabilizer, in comparison with polyvinyl alcohol (PVA), reduced considerably the mean diameter of the microcapsules and originated smoother wall surfaces. When compared to ethylenediamine (EDA), microcapsules produced with P...

  14. PEGylation of SPIONs by polycondensation reactions: a new strategy to improve colloidal stability in biological media

    Energy Technology Data Exchange (ETDEWEB)

    Viali, Wesley Renato; Silva Nunes, Eloiza da; Santos, Caio Carvalho dos [Universidade Estadual Paulista, Laboratorio de Materiais Magneticos e Coloides, Departamento de Fisico-quimica, Instituto de Quimica (Brazil); Silva, Sebastiao William da; Aragon, Fermin Herrera; Coaquira, Jose Antonio Huamani; Morais, Paulo Cesar [Universidade de Brasilia, Instituto de Fisica, Nucleo de Fisica Aplicada (Brazil); Jafelicci, Miguel, E-mail: jafeli@iq.unesp.br [Universidade Estadual Paulista, Laboratorio de Materiais Magneticos e Coloides, Departamento de Fisico-quimica, Instituto de Quimica (Brazil)

    2013-08-15

    In this study, we report on a new route of PEGylation of superparamagnetic iron oxide nanoparticles (SPIONs) by polycondensation reaction with carboxylate groups. Structural and magnetic characterizations were performed by X-ray diffractometry (XRD), transmission electron microscopy (TEM), thermogravimetric analysis (TGA), and vibrating sample magnetometry (VSM). The XRD confirmed the spinel structure with a crystallite average diameter in the range of 3.5-4.1 nm in good agreement with the average diameter obtained by TEM (4.60-4.97 nm). The TGA data indicate the presence of PEG attached onto the SPIONs' surface. The SPIONs were superparamagnetic at room temperature with saturation magnetization (M{sub S}) from 36.7 to 54.1 emu/g. The colloidal stability of citrate- and PEG-coated SPIONs was evaluated by means of dynamic light scattering measurements as a function of pH, ionic strength, and nature of dispersion media (phosphate buffer and cell culture media). Our findings demonstrated that the PEG polymer chain length plays a key role in the coagulation behavior of the Mag-PEG suspensions. The excellent colloidal stability under the extreme conditions we evaluated, such as high ionic strength, pH near the isoelectric point, and cell culture media, revealed that suspensions comprising PEG-coated SPION, with PEG of molecular weight 600 and above, present steric stabilization attributed to the polymer chains attached onto the surface of SPIONs.

  15. The link between Movability Number and Incipient Motion in river ...

    African Journals Online (AJOL)

    2009-06-05

    Jun 5, 2009 ... The concept of incipient motion has been of continuing interest to researchers and engineers working with sediment move- ...... pipe laws. J. Inst. Civ. Eng. 11 133-156. EINSTEIN HA (1942) Formulas for the transportation of bed load. Trans. ASCE 107 575-577. EINSTEIN HA (1950) The Bed Load Function ...

  16. Three feasible strategies to minimize kidney injury in 'incipient AKI'.

    Science.gov (United States)

    Perazella, Mark A; Coca, Steven G

    2013-08-01

    Acute kidney injury (AKI) is common and increasing in hospitalized patients. The earlier recognition of renal injury, at a stage described as 'incipient AKI', may allow renoprotective strategies to be initiated at a time when more kidney tissue is salvageable. 'Incipient AKI' represents renal injury as manifested by new-onset proteinuria, cellular activity on urine microscopy, or elevated novel biomarkers of kidney injury in the absence of clinical data that meet current diagnostic criteria for AKI. We propose three strategies to preserve kidney function and minimize further kidney injury in patients with 'incipient AKI'. These include--when appropriate for the prevailing cause of 'incipient AKI'--use of low-chloride-containing intravenous solutions, continued use of renin-angiotensin system antagonists, and use of diuretics to achieve adequate control of intravascular volume. The combined approach of the early diagnosis of AKI and early employment of feasible therapeutic strategies may slow the growth of clinical AKI, AKI requiring renal replacement therapy and chronic kidney disease, and might reduce AKI-associated mortality.

  17. Developing countries and incipient industrialization: a case study of ...

    African Journals Online (AJOL)

    Botswana's small and large towns offer good examples of incipient industrialization and enterprise clustering in a developing economy. Using data from Lobatse, a small industrial centre in Botswana, this brief paper shows that clustering in developing countries does not necessarily induce high inter-firm relationships as is ...

  18. Incipient sexual isolation in the nasuta-albomicans complex of ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Biosciences; Volume 26; Issue 3. Incipient sexual isolation in the nasuta-albomicans complex of Drosophila: mating preference in male-, female– and multiple-choice mating experiments. M T Tanuja N B Ramachandra H A Ranganath. Articles Volume 26 Issue 3 September 2001 pp 365-371 ...

  19. Aromatic graphene

    Energy Technology Data Exchange (ETDEWEB)

    Das, D. K., E-mail: gour.netai@gmail.com [Department of Metallurgical and Material Science Engineering, National Institute of Technology Durgapur-713209, West Bengal (India); Sahoo, S., E-mail: sukadevsahoo@yahoo.com [Department of Physics, National Institute of Technology Durgapur-713209, West Bengal (India)

    2016-04-13

    In recent years graphene attracts the scientific and engineering communities due to its outstanding electronic, thermal, mechanical and optical properties and many potential applications. Recently, Popov et al. [1] have studied the properties of graphene and proved that it is aromatic but without fragrance. In this paper, we present a theory to prepare graphene with fragrance. This can be used as scented pencils, perfumes, room and car fresheners, cosmetics and many other useful household substances.

  20. Aromatic graphene

    International Nuclear Information System (INIS)

    Das, D. K.; Sahoo, S.

    2016-01-01

    In recent years graphene attracts the scientific and engineering communities due to its outstanding electronic, thermal, mechanical and optical properties and many potential applications. Recently, Popov et al. [1] have studied the properties of graphene and proved that it is aromatic but without fragrance. In this paper, we present a theory to prepare graphene with fragrance. This can be used as scented pencils, perfumes, room and car fresheners, cosmetics and many other useful household substances.

  1. Role of reactant transport in determining the properties of NIF shells made by interfacial polycondensation

    Energy Technology Data Exchange (ETDEWEB)

    Hamilton, K.E.; Letts, S.A.; Buckley, S.R.; Fearon, E.M.; Wilemski, G.; Cook, R.C. [Lawrence Livermore National Lab., CA (United States); Schroen-Carey, D. [W.J. Schafer and Associates, Livermore, CA (United States)

    1997-03-01

    Polymer shells up to 2 mm in diameter were prepared using an interfacial polycondensation / cross-linking reaction occurring at the surface of an oil drop. The oil phase is comprised of a solution (20 wt% or less) of isophthaloyl dichloride (IPC) dissolved in an organic solvent. An interfacial reaction is initiated when the IPC-loaded oil drop is submerged in an aqueous solution of poly(p-vinylphenol) (PVP), a poly(electrolyte) at elevated pH. Composition, structure, and surface finish for fully-formed dry shells were assessed using a number of techniques including scanning electron microscopy (SEM), atomic force microscopy (AFM), fourier-transform infrared spectroscopy (FTIR), pyrolysis-gas chromatography (GC) mass spectroscopy (MS), microhardness measurements, gas permeability, and solvent permeability measurements. From deposition rate data, a reaction mechanism and key reaction parameters were identified. The deposition rate of shell membrane material was found to be a diffusion limited reaction of IPC through the forming membrane to the exterior shell interface (which is believed to be the reaction front). The final thickness of the film deposited at the interface and the rate of deposition were found to be strong functions of the IPC concentration and oil phase solvent. Films made with diethyl phthalate (DEP) were thinner and harder than films made using 1,6-dichlorohexane (DCH) as a solvent. Differences in solubility of the forming membrane in DCH and DEP appear to be able to account for the differences in deposition rate and the hardness (related to cross-linking density). The deposition can be thought of as a phase separation which is affected by both the poly(electrolyte) / ionomer transition and the amount of cross-linking. Finally, it was found that the choice of oil phase solvent profoundly affects the evolution of the outer surface roughness.

  2. Incipient Movement : designing the seamless and the scaleless

    DEFF Research Database (Denmark)

    Brabrand, Helle

    2012-01-01

    -space-presentations, confronting the actual time-space-depth of a viewer/player with virtual time-space-depth of transformation and deformation of drawing. Architectonic space limits and orients body movement. Conversely, architecture has the potential of setting free and expanding kinesthetic feeling-out in space. This twist......My project Incipient Movement relates seamless and scaleless parameters directly to the drawing of body-space. The project operates with a kind of topological sensing and taking form, by setting up series of relations between simple tectonic forces and forces of movement. The work twists body...... between oriented movement and movement in its incipiency is a basic dimension of architectural experience and related to dimensions in dance. Nevertheless these twists of movement-forces are rather neglected as architectonic design parameters....

  3. Software System for Finding the Incipient Faults in Power Transformers

    Directory of Open Access Journals (Sweden)

    Nikolina Petkova

    2015-05-01

    Full Text Available In this paper a new software system for finding of incipient faultsis presented.An experiment is made with real measurement of partial discharge(PD that appeared in power transformer. The software system usesacquisition data to define the real state of this transformer. One of the most important criteria for the power transformer’s state is the presence of partial discharges. The wave propagation caused by partial discharge depends on scheme of the winding and construction of the power equipment. In all cases, the PD source had a specific position so the wave measured from the PD –coupling device had a specific waveform. The waveform is different when PDcoupling device is put on a specific place. The waveform and the time of propagation are criteria for the localization of the source of incipient faults in the volume of power transformer.

  4. Incipient fault detection and power system protection for spaceborne systems

    Science.gov (United States)

    Russell, B. Don; Hackler, Irene M.

    1987-01-01

    A program was initiated to study the feasibility of using advanced terrestrial power system protection techniques for spacecraft power systems. It was designed to enhance and automate spacecraft power distribution systems in the areas of safety, reliability and maintenance. The proposed power management/distribution system is described as well as security assessment and control, incipient and low current fault detection, and the proposed spaceborne protection system. It is noted that the intelligent remote power controller permits the implementation of digital relaying algorithms with both adaptive and programmable characteristics.

  5. Incipient cognition solves the spatial reciprocity conundrum of cooperation.

    Directory of Open Access Journals (Sweden)

    Jeromos Vukov

    Full Text Available BACKGROUND: From the simplest living organisms to human societies, cooperation among individuals emerges as a paradox difficult to explain and describe mathematically, although very often observed in reality. Evolutionary game theory offers an excellent toolbar to investigate this issue. Spatial structure has been one of the first mechanisms promoting cooperation; however, alone it only opens a narrow window of viability. METHODOLOGY/PRINCIPAL FINDINGS: Here we equip individuals with incipient cognitive abilities, and investigate the evolution of cooperation in a spatial world where retaliation, forgiveness, treason and mutualism may coexist, as individuals engage in Prisoner's Dilemma games. In the model, individuals are able to distinguish their partners and act towards them based on previous interactions. We show how the simplest level of cognition, alone, can lead to the emergence of cooperation. CONCLUSIONS/SIGNIFICANCE: Despite the incipient nature of the individuals' cognitive abilities, cooperation emerges for unprecedented values of the temptation to cheat, being also robust to invasion by cheaters, errors in decision making and inaccuracy of imitation, features akin to many species, including humans.

  6. Controlling incipient oxidation of pyrite for improved rejection. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, R.H.; Richardson, P.E.; Tao, D.P.

    1996-04-01

    It is well known that superficial oxidation of pyrite produces a hydrophobic sulfur-rich surface and creates problems in separating the mineral from coal using surface-based processes such as flotation and agglomeration. Numerous studies of pyrite oxidation have been conducted but most of them were concerned with the advanced stages of oxidation, and as a result it was not possible to establish a relationship between oxidation and flotation behavior. A better understanding of the mechanisms and kinetics of the incipient oxidation reactions, which may vary with the origin, morphology, texture, and solid state properties of pyrite, can lead to the development of new processes that can improve pyrite rejection from coal. This project is aimed at better understanding of the mechanisms involved during the initial stages of pyrite oxidation to foster the development of advanced coal cleaning technologies. Studies were conducted by fracturing pyrite electrodes in-situ in an electrochemical cell to create virgin surfaces. Electrochemical and photoelectrochemical techniques were employed to characterize the incipient oxidation of pyrite in aqueous solutions. Microflotation tests were conducted to obtain information on the hydrophobicity of pyrite under controlled E{sub h} and pH conditions, and the results were correlated with electrochemical studies.

  7. Simple synthesis of P(Cbz-alt-TBT) and PCDTBT by combining direct arylation with suzuki polycondensation of heteroaryl chlorides.

    Science.gov (United States)

    Lombeck, Florian; Matsidik, Rukiya; Komber, Hartmut; Sommer, Michael

    2015-01-01

    Direct arylation (DA) of 2-chlorothiophene and 2-chloro-3-hexylthiophene with 4,7-dibromo-2,1,3-benzothiadiazole is used to synthesize 4,7-bis(5-chloro-2-thienyl)-2,1,3-benzothiadiazole (TBTCl2) and 4,7-bis(5-chloro-4-hexyl-2-thienyl)-2,1,3-benzothiadiazole (DH-TBTCl2) in one step. Suitable conditions of the Suzuki polycondensations (SPC) of TBTCl2 and DH-TBTCl2 with the carbazole comonomer CbzPBE2 are established, furnishing PCDTBT and P(Cbz-alt-TBT) with high molecular weight and yield. Compared with control samples made from the corresponding dibromides, high-temperature NMR and UV-vis spectroscopy indicate similar properties for PCDTBT but an increased content of Cbz-Cbz homocouplings for P(Cbz-alt-TBT). © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Preparation of robust polyamide microcapsules by interfacial polycondensation of p-phenylenediamine and sebacoyl chloride and plasticization with oleic acid.

    Science.gov (United States)

    Rosa, Natacha; Martins, Gabriela V; Bastos, Margarida M S M; Gois, Joana R; Coelho, Jorge F J; Marques, Juliana; Tavares, Carlos J; Magalhães, Fernão D

    2015-01-01

    Microcapsules produced by interfacial polycondensation of p-phenylenediamine (PPD) and sebacoyl chloride (SC) were studied. The products were characterized in terms of morphology, mean diameter and effectiveness of dodecane encapsulation. The use of Tween 20 as dispersion stabilizer, in comparison with polyvinyl alcohol (PVA), reduced considerably the mean diameter of the microcapsules and originated smoother wall surfaces. When compared to ethylenediamine (EDA), microcapsules produced with PPD monomer were more rigid and brittle, prone to fracture during processing and ineffective retention of the core liquid. The use of diethylenetriamine (DETA) cross-linker in combination with PPD did not decrease capsule fragility. On the other hand, addition of a small fraction of oleic acid to the organic phase remarkably improved wall toughness and lead to successful encapsulation of the core-oil. Oleic acid is believed to act as a plasticizer. Its incorporation in the polymeric wall was demonstrated by FTIR and (1)H-NMR.

  9. A measurement-based technique for incipient anomaly detection

    KAUST Repository

    Harrou, Fouzi

    2016-06-13

    Fault detection is essential for safe operation of various engineering systems. Principal component analysis (PCA) has been widely used in monitoring highly correlated process variables. Conventional PCA-based methods, nevertheless, often fail to detect small or incipient faults. In this paper, we develop new PCA-based monitoring charts, combining PCA with multivariate memory control charts, such as the multivariate cumulative sum (MCUSUM) and multivariate exponentially weighted moving average (MEWMA) monitoring schemes. The multivariate control charts with memory are sensitive to small and moderate faults in the process mean, which significantly improves the performance of PCA methods and widen their applicability in practice. Using simulated data, we demonstrate that the proposed PCA-based MEWMA and MCUSUM control charts are more effective in detecting small shifts in the mean of the multivariate process variables, and outperform the conventional PCA-based monitoring charts. © 2015 IEEE.

  10. Brazilian and Mexican experiences in the study of incipient domestication.

    Science.gov (United States)

    Lins Neto, Ernani Machado de Freitas; Peroni, Nivaldo; Casas, Alejandro; Parra, Fabiola; Aguirre, Xitlali; Guillén, Susana; Albuquerque, Ulysses Paulino

    2014-04-02

    diverse cultural and ecological contexts for a better understanding of evolution under incipient processes of domestication. Higher research effort is particularly required in Brazil, where studies on this topic are scarcer than in Mexico but where diversity of human cultures managing their also high plant resources diversity offer high potential for documenting the diversity of mechanisms of artificial selection and evolutionary trends. Comparisons and evaluations of incipient domestication in the regions studied as well as the Andean area would significantly contribute to understanding origins and diffusion of the experience of managing and domesticating plants.

  11. Room temperature inorganic polycondensation of oxide (Cu2O and ZnO) nanoparticles and thin films preparation by the dip-coating technique

    OpenAIRE

    Salek, Guillaume; Tenailleau, Christophe; Dufour, Pascal; Guillemet-Fritsch, Sophie

    2015-01-01

    International audience; Oxide thin solid filmswere prepared by dip-coating into colloidal dispersions of oxide nanoparticles stabilized at room temperaturewithout the use of chelating or complex organic dispersing agents. Crystalline oxide nanoparticles were obtained by inorganic polycondensation and characterized by X-ray diffraction and field emission gun scanning electron microscopy. Water and ethanol synthesis and solution stabilization of oxide nanoparticle method was optimized to prepar...

  12. ACTION OF BIMETALLIC Co(II-Sn(IV, Co(II-Ge(IV COMPLEX WITH A HYDROXYCARBONIC(PHOSPHONIC ACIDS OF KINETICS POLYCONDENSATION AND PROPERTIES OF POLYGLYCOLMALEINATPHTALATE

    Directory of Open Access Journals (Sweden)

    S. N. Savin

    2014-11-01

    Full Text Available Bimetallic complexes of Co(II-Sn(IV, Co(II-Ge(IV with citric, tartaric, xylaric and 1-hydroxyethylidenediphosphonic acids as activators of polycondensation of phthalic and maleic anhydride with ethylene glycol are investigated. Initial speeds of copolymerization with the threeethylenglycoldimethacrylates, the method of obtaining coatings for hightemperature hardening with epoxy resins have been defined.

  13. Genomics of Rapid Incipient Speciation in Sympatric Threespine Stickleback.

    Directory of Open Access Journals (Sweden)

    David A Marques

    2016-02-01

    Full Text Available Ecological speciation is the process by which reproductively isolated populations emerge as a consequence of divergent natural or ecologically-mediated sexual selection. Most genomic studies of ecological speciation have investigated allopatric populations, making it difficult to infer reproductive isolation. The few studies on sympatric ecotypes have focused on advanced stages of the speciation process after thousands of generations of divergence. As a consequence, we still do not know what genomic signatures of the early onset of ecological speciation look like. Here, we examined genomic differentiation among migratory lake and resident stream ecotypes of threespine stickleback reproducing in sympatry in one stream, and in parapatry in another stream. Importantly, these ecotypes started diverging less than 150 years ago. We obtained 34,756 SNPs with restriction-site associated DNA sequencing and identified genomic islands of differentiation using a Hidden Markov Model approach. Consistent with incipient ecological speciation, we found significant genomic differentiation between ecotypes both in sympatry and parapatry. Of 19 islands of differentiation resisting gene flow in sympatry, all were also differentiated in parapatry and were thus likely driven by divergent selection among habitats. These islands clustered in quantitative trait loci controlling divergent traits among the ecotypes, many of them concentrated in one region with low to intermediate recombination. Our findings suggest that adaptive genomic differentiation at many genetic loci can arise and persist in sympatry at the very early stage of ecotype divergence, and that the genomic architecture of adaptation may facilitate this.

  14. Robust Fault Diagnosis Design for Linear Multiagent Systems with Incipient Faults

    Directory of Open Access Journals (Sweden)

    Jingping Xia

    2015-01-01

    Full Text Available The design of a robust fault estimation observer is studied for linear multiagent systems subject to incipient faults. By considering the fact that incipient faults are in low-frequency domain, the fault estimation of such faults is proposed for discrete-time multiagent systems based on finite-frequency technique. Moreover, using the decomposition design, an equivalent conclusion is given. Simulation results of a numerical example are presented to demonstrate the effectiveness of the proposed techniques.

  15. Evidence of Incipient Forest Transition in Southern Mexico

    Science.gov (United States)

    Vaca, Raúl Abel; Golicher, Duncan John; Cayuela, Luis; Hewson, Jenny; Steininger, Marc

    2012-01-01

    Case studies of land use change have suggested that deforestation across Southern Mexico is accelerating. However, forest transition theory predicts that trajectories of change can be modified by economic factors, leading to spatial and temporal heterogeneity in rates of change that may take the form of the Environmental Kuznets Curve (EKC). This study aimed to assess the evidence regarding potential forest transition in Southern Mexico by classifying regional forest cover change using Landsat imagery from 1990 through to 2006. Patterns of forest cover change were found to be complex and non-linear. When rates of forest loss were averaged over 342 municipalities using mixed-effects modelling the results showed a significant (p<0.001) overall reduction of the mean rate of forest loss from 0.85% per year in the 1990–2000 period to 0.67% in the 2000–2006 period. The overall regional annual rate of deforestation has fallen from 0.33% to 0.28% from the 1990s to 2000s. A high proportion of the spatial variability in forest cover change cannot be explained statistically. However analysis using spline based general additive models detected underlying relationships between forest cover and income or population density of a form consistent with the EKC. The incipient forest transition has not, as yet, resulted in widespread reforestation. Forest recovery remains below 0.20% per year. Reforestation is mostly the result of passive processes associated with reductions in the intensity of land use. Deforestation continues to occur at high rates in some focal areas. A transition could be accelerated if there were a broader recognition among policy makers that the regional rate of forest loss has now begun to fall. The changing trajectory provides an opportunity to actively restore forest cover through stimulating afforestation and stimulating more sustainable land use practices. The results have clear implications for policy aimed at carbon sequestration through reducing

  16. Evidence of incipient forest transition in Southern Mexico.

    Directory of Open Access Journals (Sweden)

    Raúl Abel Vaca

    Full Text Available Case studies of land use change have suggested that deforestation across Southern Mexico is accelerating. However, forest transition theory predicts that trajectories of change can be modified by economic factors, leading to spatial and temporal heterogeneity in rates of change that may take the form of the Environmental Kuznets Curve (EKC. This study aimed to assess the evidence regarding potential forest transition in Southern Mexico by classifying regional forest cover change using Landsat imagery from 1990 through to 2006. Patterns of forest cover change were found to be complex and non-linear. When rates of forest loss were averaged over 342 municipalities using mixed-effects modelling the results showed a significant (p<0.001 overall reduction of the mean rate of forest loss from 0.85% per year in the 1990-2000 period to 0.67% in the 2000-2006 period. The overall regional annual rate of deforestation has fallen from 0.33% to 0.28% from the 1990s to 2000s. A high proportion of the spatial variability in forest cover change cannot be explained statistically. However analysis using spline based general additive models detected underlying relationships between forest cover and income or population density of a form consistent with the EKC. The incipient forest transition has not, as yet, resulted in widespread reforestation. Forest recovery remains below 0.20% per year. Reforestation is mostly the result of passive processes associated with reductions in the intensity of land use. Deforestation continues to occur at high rates in some focal areas. A transition could be accelerated if there were a broader recognition among policy makers that the regional rate of forest loss has now begun to fall. The changing trajectory provides an opportunity to actively restore forest cover through stimulating afforestation and stimulating more sustainable land use practices. The results have clear implications for policy aimed at carbon sequestration through

  17. Graphenes–Aromatic Giants

    Indian Academy of Sciences (India)

    Graphenes - Aromatic Giants. Ivan Gutman Boris Furtula. Volume 16 Issue 12 December 2011 pp 1238-1245. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/016/12/1238-1245. Keywords. Graphenes; polycyclic aromatic hydrocarbons; polyphenyls; condensed benzenes.

  18. Oxidative polycondensation of benzimidazole using NaOCl: Synthesis, characterization, optical, thermal and electrical properties of polybenzimidazoles

    Science.gov (United States)

    Anand, Siddeswaran; Muthusamy, Athianna; Dineshkumar, Sengottuvelu; Chandrasekaran, J.

    2017-11-01

    A series of polybenzimidazole polymers, poly-2-(1H-benzo[d] imidazole-2-yl) phenol (PBIP2), poly-3-(1H-benzo[d] imidazole-2-yl) phenol (PBIP3) and poly-4-(1H-benzo[d] imidazole-2-yl) phenol (PBIP4) were synthesized by oxidative polycondensation of benzimidazole monomers 2-(1H-benzo [d] imidazole-2-yl) phenol (BIP2), 3-(1H-benzo [d] imidazole-2-yl) phenol (BIP3) and 4-(1H-benzo [d] imidazole-2-yl) phenol (BIP4). The structure of benzimidazoles monomers and polybenzimidazoles (PBI) were confirmed by various spectroscopic techniques. The quantum theoretical calculations of band gap energy values of monomers were done with DFT and are compared with its optical band gap energy values. Fluorescence spectra of these compounds showed maximum emission in blue region. The electrical conductivity of PBIs was measured by four-point probe technique and showed good electrical response on iodine doping and conductivity increases with increase iodine doping time. The differences in conductivities among the three PBIs are in accordance with the charge density on imidazole nitrogens calculated by Huckel method. The high carbines residue (∼40%) at 500 °C in thermo gravimetric analysis shows that the PBIs are having reasonably good thermal stability. Polymers have recorded high dielectric constant at low applied frequency of 50 Hz at 393 K. The I-V characteristics of polybenzimidazoles p-n diodes showed rectifying nature with a typical forward to reverse current in the range -4 to 4 V. The high n values are caused by non homogeneities and effect of series resistance.

  19. SYNTHESIS AND CHARACTERIZATION OF NOVEL INORGANIC AND ORGANIC HYBRID POLY[CYCLOTRIPHOSPHAZENE-co-(4,4'-DIAMINODIPHENYLMETHANE] MICROSPHERES via ONE-POT SELF-ASSEMBLY POLYCONDENSATION APPROACH

    Directory of Open Access Journals (Sweden)

    Yasemin Süzen

    2016-06-01

    Full Text Available Abstract: Cross-linked cyclomatrix polyphosphazene microspheres have been successfully synthesized via self-assembly polycondensation reaction between hexachlorocyclotriphosphazene (HCCP and 4,4¢-diaminodiphenylmethane (DADPM in acetonitrile. The absence of any stabilizing agent or surfactant and usage of only an ultrasonic bath have been the advantages for this reaction. HCCP and DADPM ratios have been attempted to obtain the best morphology by SEM-EDX. The size of microspheres were ranging from 4.46 to 4.74 μm. The inorganic-organic hybrid microspheres were characterized by FTIR, TGA, UV, Fluorescence and XRD.

  20. A Study of the Polycondensation of (Tetrahydroxy(TetraarylCyclotetrasiloxanes under Equilibrium and Non-Equilibrium Conditions in the Presence and Absence of Montmorillonite

    Directory of Open Access Journals (Sweden)

    Nataliya N. Makarova

    2018-04-01

    Full Text Available Oligo- and polycyclosiloxanes were obtained by the polycondensation of (tetrahydroxy(tetraarylcyclotetrasiloxanes in equilibrium and non-equilibrium conditions in the presence and absence of montmorillonite (MMT. Their composition and the structures of their components were investigated by infrared (IR spectroscopy, 29Si nuclear magnetic resonance (NMR spectroscopy, atmospheric pressure chemical ionization (APCI mass spectrometry, powder X-ray diffraction (XRD, and gel-penetrating chromatography (GPC. Also, a comparison of polymers formed in the presence of MMT and via anionic polymerization was performed showing differences in their structures.

  1. Localization of incipient tip vortex cavitation using ray based matched field inversion method

    Science.gov (United States)

    Kim, Dongho; Seong, Woojae; Choo, Youngmin; Lee, Jeunghoon

    2015-10-01

    Cavitation of marine propeller is one of the main contributing factors of broadband radiated ship noise. In this research, an algorithm for the source localization of incipient vortex cavitation is suggested. Incipient cavitation is modeled as monopole type source and matched-field inversion method is applied to find the source position by comparing the spatial correlation between measured and replicated pressure fields at the receiver array. The accuracy of source localization is improved by broadband matched-field inversion technique that enhances correlation by incoherently averaging correlations of individual frequencies. Suggested localization algorithm is verified through known virtual source and model test conducted in Samsung ship model basin cavitation tunnel. It is found that suggested localization algorithm enables efficient localization of incipient tip vortex cavitation using a few pressure data measured on the outer hull above the propeller and practically applicable to the typically performed model scale experiment in a cavitation tunnel at the early design stage.

  2. Fault prediction for nonlinear stochastic system with incipient faults based on particle filter and nonlinear regression.

    Science.gov (United States)

    Ding, Bo; Fang, Huajing

    2017-05-01

    This paper is concerned with the fault prediction for the nonlinear stochastic system with incipient faults. Based on the particle filter and the reasonable assumption about the incipient faults, the modified fault estimation algorithm is proposed, and the system state is estimated simultaneously. According to the modified fault estimation, an intuitive fault detection strategy is introduced. Once each of the incipient fault is detected, the parameters of which are identified by a nonlinear regression method. Then, based on the estimated parameters, the future fault signal can be predicted. Finally, the effectiveness of the proposed method is verified by the simulations of the Three-tank system. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

  3. Room temperature inorganic polycondensation of oxide (Cu2O and ZnO) nanoparticles and thin films preparation by the dip-coating technique

    International Nuclear Information System (INIS)

    Salek, G.; Tenailleau, C.; Dufour, P.; Guillemet-Fritsch, S.

    2015-01-01

    Oxide thin solid films were prepared by dip-coating into colloidal dispersions of oxide nanoparticles stabilized at room temperature without the use of chelating or complex organic dispersing agents. Crystalline oxide nanoparticles were obtained by inorganic polycondensation and characterized by X-ray diffraction and field emission gun scanning electron microscopy. Water and ethanol synthesis and solution stabilization of oxide nanoparticle method was optimized to prepare two different structural and compositional materials, namely Cu 2 O and ZnO. The influence of hydrodynamic parameters over the particle shape and size is discussed. Spherical and rod shape nanoparticles were formed for Cu 2 O and ZnO, respectively. Isoelectric point values of 7.5 and 8.2 were determined for cuprous and zinc oxides, respectively, after zeta potential measurements. A shear thinning and thixotropic behavior was observed in both colloidal sols after peptization at pH ~ 6 with dilute nitric acid. Every colloidal dispersion stabilized in a low cost and environmentally friendly azeotrope solution composed of 96 vol.% of ethanol with water was used for the thin film preparation by the dip-coating technique. Optical properties of the light absorber cuprous oxide and transparent zinc oxide thin solid films were characterized by means of transmittance and reflectance measurements (300–1100 nm). - Highlights: • Room temperature inorganic polycondensation of crystalline oxides • Water and ethanol synthesis and solution stabilization of oxide nanoparticles • Low cost method for thin solid film preparation

  4. Room temperature inorganic polycondensation of oxide (Cu{sub 2}O and ZnO) nanoparticles and thin films preparation by the dip-coating technique

    Energy Technology Data Exchange (ETDEWEB)

    Salek, G.; Tenailleau, C., E-mail: tenailleau@chimie.ups-tlse.fr; Dufour, P.; Guillemet-Fritsch, S.

    2015-08-31

    Oxide thin solid films were prepared by dip-coating into colloidal dispersions of oxide nanoparticles stabilized at room temperature without the use of chelating or complex organic dispersing agents. Crystalline oxide nanoparticles were obtained by inorganic polycondensation and characterized by X-ray diffraction and field emission gun scanning electron microscopy. Water and ethanol synthesis and solution stabilization of oxide nanoparticle method was optimized to prepare two different structural and compositional materials, namely Cu{sub 2}O and ZnO. The influence of hydrodynamic parameters over the particle shape and size is discussed. Spherical and rod shape nanoparticles were formed for Cu{sub 2}O and ZnO, respectively. Isoelectric point values of 7.5 and 8.2 were determined for cuprous and zinc oxides, respectively, after zeta potential measurements. A shear thinning and thixotropic behavior was observed in both colloidal sols after peptization at pH ~ 6 with dilute nitric acid. Every colloidal dispersion stabilized in a low cost and environmentally friendly azeotrope solution composed of 96 vol.% of ethanol with water was used for the thin film preparation by the dip-coating technique. Optical properties of the light absorber cuprous oxide and transparent zinc oxide thin solid films were characterized by means of transmittance and reflectance measurements (300–1100 nm). - Highlights: • Room temperature inorganic polycondensation of crystalline oxides • Water and ethanol synthesis and solution stabilization of oxide nanoparticles • Low cost method for thin solid film preparation.

  5. Superconductivity in aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Kubozono, Yoshihiro, E-mail: kubozono@cc.okayama-u.ac.jp [Research Laboratory for Surface Science, Okayama University, Okayama 700-8530 (Japan); Research Center of New Functional Materials for Energy Production, Storage and Transport, Okayama University, Okayama 700-8530 (Japan); Japan Science and Technology Agency, ACT-C, Kawaguchi 332-0012 (Japan); Goto, Hidenori; Jabuchi, Taihei [Research Laboratory for Surface Science, Okayama University, Okayama 700-8530 (Japan); Yokoya, Takayoshi [Research Laboratory for Surface Science, Okayama University, Okayama 700-8530 (Japan); Research Center of New Functional Materials for Energy Production, Storage and Transport, Okayama University, Okayama 700-8530 (Japan); Kambe, Takashi [Department of Physics, Okayama University, Okayama 700-8530 (Japan); Sakai, Yusuke; Izumi, Masanari; Zheng, Lu; Hamao, Shino; Nguyen, Huyen L.T. [Research Laboratory for Surface Science, Okayama University, Okayama 700-8530 (Japan); Sakata, Masafumi; Kagayama, Tomoko; Shimizu, Katsuya [Center of Science and Technology under Extreme Conditions, Osaka University, Osaka 560-8531 (Japan)

    2015-07-15

    Highlights: • Aromatic superconductor is one of core research subjects in superconductivity. Superconductivity is observed in certain metal-doped aromatic hydrocarbons. Some serious problems to be solved exist for future advancement of the research. This article shows the present status of aromatic superconductors. - Abstract: ‘Aromatic hydrocarbon’ implies an organic molecule that satisfies the (4n + 2) π-electron rule and consists of benzene rings. Doping solid aromatic hydrocarbons with metals provides the superconductivity. The first discovery of such superconductivity was made for K-doped picene (K{sub x}picene, five benzene rings). Its superconducting transition temperatures (T{sub c}’s) were 7 and 18 K. Recently, we found a new superconducting K{sub x}picene phase with a T{sub c} as high as 14 K, so we now know that K{sub x}picene possesses multiple superconducting phases. Besides K{sub x}picene, we discovered new superconductors such as Rb{sub x}picene and Ca{sub x}picene. A most serious problem is that the shielding fraction is ⩽15% for K{sub x}picene and Rb{sub x}picene, and it is often ∼1% for other superconductors. Such low shielding fractions have made it difficult to determine the crystal structures of superconducting phases. Nevertheless, many research groups have expended a great deal of effort to make high quality hydrocarbon superconductors in the five years since the discovery of hydrocarbon superconductivity. At the present stage, superconductivity is observed in certain metal-doped aromatic hydrocarbons (picene, phenanthrene and dibenzopentacene), but the shielding fraction remains stubbornly low. The highest priority research area is to prepare aromatic superconductors with a high superconducting volume-fraction. Despite these difficulties, aromatic superconductivity is still a core research target and presents interesting and potentially breakthrough challenges, such as the positive pressure dependence of T{sub c} that is clearly

  6. Incipient Stator Insulation Fault Detection of Permanent Magnet Synchronous Wind Generators Based on Hilbert–Huang Transformation

    DEFF Research Database (Denmark)

    Wang, Chao; Liu, Xiao; Chen, Zhe

    2014-01-01

    Incipient stator winding fault in permanent magnet synchronous wind generators (PMSWGs) is very difficult to be detected as the fault generated variations in terminal electrical parameters are very weak and chaotic. This paper simulates the incipient stator winding faults at different degree...

  7. Correlation between laser fluorescence readings and volume of tooth preparation in incipient occlusal caries in vitro.

    Science.gov (United States)

    Ghaname, Eduardo S; Ritter, André V; Heymann, Harald O; Vann, William F; Shugars, Daniel A; Bader, James D

    2010-02-01

    This study evaluated the correlation between laser fluorescence readings and the extent of incipient occlusal caries as measured by the volume of tooth preparation in vitro. One hundred and three permanent molars and premolars containing incipient occlusal pit-and-fissure caries and sound occlusal surfaces (1/4 of the sample, control) were selected. DIAGNOdent (KaVo Dental Corporation, Lake Zurich, IL, USA) readings were obtained according to manufacturer instructions. Caries was removed with 1/4 round burs in high speed. The volume of tooth preparation was measured using a surrogate measure based on the amount of composite needed to fill the preparations. Sensitivity and specificity using different cutoff values were calculated for lesions/preparations extending into dentin. The results were analyzed statistically. The Pearson correlation for preparation volume and DIAGNOdent reading measurements was low (r = 0.285). Sensitivity and specificity of DIAGNOdent for detection of dentinal lesions were 0.83 and 0.60, and 0.66 and 0.73 for the cutoff values of 20 and 30, respectively. Within the limitations of this study, laser fluorescence measured with DIAGNOdent does not correlate well with extent of carious tooth structure in incipient occlusal caries. Clinicians should not rely only on DIAGNOdent readings to determine the extension of incipient occlusal caries.

  8. Incipient merger of Cls 11 and 5 in Xhosa? | Gowlett | South African ...

    African Journals Online (AJOL)

    In Xhosa, there appears to be an incipient merger between Noun Classes 5 and 11, as revealed by frequent mismatches between Cl. 11 nouns and various concordial elements, and even the replacement of the Cl. 11 noun prefix by that of Cl. 5. In this article we explore possible reasons for this putative merger, and present ...

  9. Transformer Incipient Fault Prediction Using Combined Artificial Neural Network and Various Particle Swarm Optimisation Techniques.

    Directory of Open Access Journals (Sweden)

    Hazlee Azil Illias

    Full Text Available It is important to predict the incipient fault in transformer oil accurately so that the maintenance of transformer oil can be performed correctly, reducing the cost of maintenance and minimise the error. Dissolved gas analysis (DGA has been widely used to predict the incipient fault in power transformers. However, sometimes the existing DGA methods yield inaccurate prediction of the incipient fault in transformer oil because each method is only suitable for certain conditions. Many previous works have reported on the use of intelligence methods to predict the transformer faults. However, it is believed that the accuracy of the previously proposed methods can still be improved. Since artificial neural network (ANN and particle swarm optimisation (PSO techniques have never been used in the previously reported work, this work proposes a combination of ANN and various PSO techniques to predict the transformer incipient fault. The advantages of PSO are simplicity and easy implementation. The effectiveness of various PSO techniques in combination with ANN is validated by comparison with the results from the actual fault diagnosis, an existing diagnosis method and ANN alone. Comparison of the results from the proposed methods with the previously reported work was also performed to show the improvement of the proposed methods. It was found that the proposed ANN-Evolutionary PSO method yields the highest percentage of correct identification for transformer fault type than the existing diagnosis method and previously reported works.

  10. Incipient ovarian failure and premature ovarian failure show the same immunological profile

    NARCIS (Netherlands)

    van Kasteren, YM; von Blomberg, M; Hoek, A; de Koning, C; Lambalk, N; van Montfrans, J; Kuik, J

    PROBLEM: Incipient ovarian failure (IOF) is characterized by regular menstrual cycles, infertility and a raised early-follicular FSH in women under 40. IOF might be a precursor or a mitigated form of premature ovarian failure (POF). Disturbances in the immune system may play a role in ovarian

  11. Abnormal albuminuria and blood pressure rise in incipient diabetic nephropathy induced by exercise

    DEFF Research Database (Denmark)

    Christensen, Cramer

    1984-01-01

    The aim of the study was to evaluate the influence of light to moderate dynamic work (450 kpm/min followed by 600 kpm/min during 20 min each) on the blood pressure and renal protein handling in insulin-dependent diabetic patients with incipient nephropathy (D3) (elevated baseline albumin excretio...

  12. CSF biomarkers and incipient Alzheimer disease in patients with mild cognitive impairment.

    NARCIS (Netherlands)

    Mattsson, N.; Zetterberg, H.; Hansson, O.; Andreasen, N.; Parnetti, L.; Jonsson, M.; Herukka, S.K.; Flier, W.M. van der; Blankenstein, M.A.; Ewers, M.; Rich, K.; Kaiser, E.; Verbeek, M.M.; Tsolaki, M.; Mulugeta, E.; Rosen, E.; Aarsland, D.; Visser, P.J.; Schroder, J.; Marcusson, J.; Leon, M.; Hampel, H.; Scheltens, P.; Pirttilä, T.; Wallin, A.; Jonhagen, M.E.; Minthon, L.; Winblad, B.; Blennow, K.

    2009-01-01

    CONTEXT: Small single-center studies have shown that cerebrospinal fluid (CSF) biomarkers may be useful to identify incipient Alzheimer disease (AD) in patients with mild cognitive impairment (MCI), but large-scale multicenter studies have not been conducted. OBJECTIVE: To determine the diagnostic

  13. Incipient ferroelectric properties of NaTaO.sub.3./sub

    Czech Academy of Sciences Publication Activity Database

    Kamba, Stanislav; Goian, Veronica; Bovtun, Viktor; Nuzhnyy, Dmitry; Kempa, Martin; Spreitzer, M.; König, J.; Suvorov, D.

    2012-01-01

    Roč. 426, SI (2012), s. 206-214 ISSN 0015-0193 R&D Projects: GA ČR(CZ) GA202/09/0682 Institutional research plan: CEZ:AV0Z10100520 Keywords : incipient ferroelectricity * infrared and THz spectroscopy * phonons * microwave ceramics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.415, year: 2012

  14. Influence of decelerating flow on incipient motion of a gravel-bed ...

    Indian Academy of Sciences (India)

    Influence of decelerating flow on incipient motion of a gravel-bed stream. HOSSEIN AFZALIMHR. ∗,1. , SUBHASISH DEY. 2 and. POONEH RASOULIANFAR. 1. 1Department of Water Engineering, Isfahan University of Technology, Isfahan, Iran. 2Department of Civil Engineering, Indian Institute of Technology,. Kharagpur ...

  15. Transformer Incipient Fault Prediction Using Combined Artificial Neural Network and Various Particle Swarm Optimisation Techniques

    Science.gov (United States)

    2015-01-01

    It is important to predict the incipient fault in transformer oil accurately so that the maintenance of transformer oil can be performed correctly, reducing the cost of maintenance and minimise the error. Dissolved gas analysis (DGA) has been widely used to predict the incipient fault in power transformers. However, sometimes the existing DGA methods yield inaccurate prediction of the incipient fault in transformer oil because each method is only suitable for certain conditions. Many previous works have reported on the use of intelligence methods to predict the transformer faults. However, it is believed that the accuracy of the previously proposed methods can still be improved. Since artificial neural network (ANN) and particle swarm optimisation (PSO) techniques have never been used in the previously reported work, this work proposes a combination of ANN and various PSO techniques to predict the transformer incipient fault. The advantages of PSO are simplicity and easy implementation. The effectiveness of various PSO techniques in combination with ANN is validated by comparison with the results from the actual fault diagnosis, an existing diagnosis method and ANN alone. Comparison of the results from the proposed methods with the previously reported work was also performed to show the improvement of the proposed methods. It was found that the proposed ANN-Evolutionary PSO method yields the highest percentage of correct identification for transformer fault type than the existing diagnosis method and previously reported works. PMID:26103634

  16. Determination and microscopic study of incipient defects in irradiated power reactor fuel rods. Final report

    International Nuclear Information System (INIS)

    Pasupathi, V.; Perrin, J.S.; Roberts, E.

    1978-05-01

    This report presents the results of nondestructive and destructive examinations carried out on the Point Beach-1 (PWR) and Dresden-3 (BWR) candidate fuel rods selected for the study of pellet-clad interaction (PCI) induced incipient defects. In addition, the report includes results of examination of sections from Oskarshamn-1 (BWR) fuel rods. Eddy current examination of Point Beach-1 rods showed indications of possible incipient defects in the fuel rods. The profilometry and the gamma scan data also indicated that the source of the eddy current indications may be incipient defects. No failed rods or rods with incipient failure were found in the sample from Point Beach-1. Despite the lack of success in finding incipient defects and filed rods, the mechanism for fuel rod failures in Point Beach-1 is postulated to be PCI-related, with high startup rates and fuel handling being the key elements. Nine out of the 10 candidate fuel rods from Dresden-3 (BWR) were failed, and all the failed rods had leaked water so that the initial mechanism was observed. Examination of clad inner surfaces of the specimens from failed and unfailed rods showed fuel deposits of widely varying appearance. The deposits were found to contain uranium, cesium, and tellurium. Transmission electron microscopy of clad specimens showed evidence of microscopic strain. Metallographic examination of fuel pellets from the peak transient power location showed extensive grain boundary separation and axial movement of the fuel indicative of rapid release of fission products. Examination of Oskarshamn clad specimens did not show any stress corrosion crack (SCC) type defects. The defects found in the examinations appear to be related to secondary hydriding. The clad inner surface of the Oskarshamn specimens also showed uranium-rich deposits of varying features

  17. Incipient cytotoxicity: A time-independent measure of cytotoxic potency in vitro.

    Science.gov (United States)

    Gülden, Michael; Kähler, Daria; Seibert, Hasso

    2015-09-01

    Time is an important determinant of toxicity but largely ignored in in vitro toxicity assays where exposure times chosen are rather arbitrary. To investigate the impact of time on the cytotoxic potency of chemicals in vitro, the concentration dependent cytotoxic action of selected chemicals (surfactants, metals, oxidative stressors, a mitochondrial poison) was determined after various exposure times (1-72 h) in cultures of Balb/c 3T3 cells. Time affected the cytotoxic potency as well as the cytotoxic efficacy. The median cytotoxic concentrations, EC50, decreased and in most cases approached an "incipient" value, EC50,∞, within 72 h. Cytotoxicity due to mitochondrial insult occurred after a threshold time which was dependent on the medium glucose concentration. Within the chemicals studied the extent of potency change with time ranged from 3- to >1000-fold and the "time to incipient cytotoxicity", tic, from 4 to >72 h. Hence, also the relative cytotoxic potencies depend on exposure time. Ignoring this may lead to severe bias in toxicological hazard and risk assessment. Therefore it is recommended to determine the incipient cytotoxic potency of chemical compounds, represented by, e.g., the incipient median effect (EC50,∞), no effect (NEC∞) or lowest effect concentrations (LEC∞) instead of measures obtained after arbitrary exposure times. If this is not possible, the 72 h-potency measurements appear to be useful surrogates. These time-independent incipient potency values can be reasonably compared between substances, endpoints, cells and biological test systems and may serve to define points of departure for quantitative in vitro-in vivo extrapolations. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  18. Synthetic fuel combustion: pollutant formation. Soot initiation mechanisms in burning aromatics. First quarterly report, 19 September-31 December 1980

    Energy Technology Data Exchange (ETDEWEB)

    Rawlins, W. T.; Tanzawa, T.

    1981-01-01

    Although considerable progress has been made in recent years in understanding the phenomenology of soot formation in the combustion of hydrocarbon fuels, relatively little attention has been focused upon aromatic fuels of the types commonly found in coal liquids. In particular, the effects of gas-phase free radicals, formed during combustion, on the kinetics of formation of incipient soot particles have not been characterized. Accordingly, an experimental investigation of the detailed kinetics of incipient soot formation in the combustion and pyrolysis of aromatic fuels of the benzene, anisole, phenol, and pyrrole families has been initiated in order to determine soot formation mechanisms and rate parameters. The experiments will be performed in a shock tube over the temperature range 1300 to 2500 K, using multiple ultraviolet, visible, and infrared diagnostics to monitor the kinetic behavior of free radicals (such as OH), incipient soot particles, and combustion products. Experiments will be conducted with artificially enhanced concentrations of free radicals such as OH and O to determine their effects on the kinetics of soot and soot precursors. The experimental work will be supported and directed by a parallel analytical effort using a detailed mechanistic model of the chemical kinetics and dynamics of the reacting systems. In this report, the design and configuration of the experimental apparatus are described, the details of the kinetic model are outlined, and possible reaction pathways are discussed.

  19. On Benzene and Aromaticity

    Indian Academy of Sciences (India)

    intuition, deduction and simple experimentation also need to be retold. The creativity of scientists has an appeal that transcends the subject. Chemistry of aromatic compounds provides ample opportunities for the teacher to cover many of the above aspects. One can move from almost trivial questions to those that require ...

  20. On Benzene and Aromaticity

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 3; Issue 4. On Benzene and Aromaticity History and Some Folklore. M V Bhatt. General Article Volume 3 Issue 4 April 1998 pp 88-93. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/003/04/0088-0093 ...

  1. Graphenes – Aromatic Giants

    Indian Academy of Sciences (India)

    Srimath

    Polycyclic aromatic hydrocarbons (often abbreviated as PAH) are an important class of organic compounds. Students learn about them in any course on organic chemistry. The best known representatives are benzene (which, in fact, is cyclic, not polycy- clic), naphthalene, anthracene, phenanthrene and pyrene. Today.

  2. Synthesis of Acenaphthyl and Phenanthrene Based Fused-Aromatic Thienopyrazine Co-Polymers for Photovoltaic and Thin Film Transistor Applications

    KAUST Repository

    Mondal, Rajib

    2009-08-11

    Dithiophene and fluorene co-polymers containing fused aromatic thieno[3,4-b]pyrazine moieties were synthesized for organic thin film transistor (OTFT) and organic photovoltaic (OPV) applications. Suzuki and Stille polycondensation reactions were used for the polymerization. The band gap (Eg) of the polymers was tuned in the range of 1.15-1.6 eV to match the solar spectrum. Density functional theory calculations were carried out to rationalize the low band gaps. These polymers showed field effect mobility (μ) as high as 0.2 cm2/(V.s) with an on/off ratio as high as 106 in OTFT devices. Interestingly, one polymer in this class also showed ambipolar charge transport. Power conversion efficiency (PCE) up to 1.3% was achieved in bulk heterojunction solar cells, indicating that these materials are promising for OPV applications. © 2009 American Chemical Society.

  3. Preparation of hydrophilic PVDF/PPTA blend membranes by in situ polycondensation and its application in the treatment of landfill leachate

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hongbin, E-mail: qinyu1105@126.com [School of Textiles Engineering, Henan Institute of Engineering, Zhengzhou, 450007 (China); Shi, Wenying [School of Textiles Engineering, Henan Institute of Engineering, Zhengzhou, 450007 (China); Zhang, Yufeng [State Key Laboratory of Hollow Fiber Membrane Materials and Processes, Tianjin Polytechnic University, Tianjin 300387 (China); Zhou, Rong; Zhang, Haixia [School of Textiles Engineering, Henan Institute of Engineering, Zhengzhou, 450007 (China)

    2015-08-15

    Graphical abstract: - Highlights: • High modulus PPTA molecules were introduced into PVDF membrane matrix through in situ polycondensation. • Membrane surface hydrophilicity and mechanical strength were improved. • An enhanced antifouling property was obtained when blend membrane was applied in the MBR in the treatment of landfill leachate. • Blend membrane also showed a relatively high removal rate of chemical oxygen demand (COD) and chrom. - Abstract: High modulus poly(p-phenylene terephtalamide) (PPTA) reinforced composites are of great scientific interests. But the thermodynamic difference makes the polymer pairs incompatible and endows the composites with inferior physical-chemical properties. In this study, hydrophilic poly(vinylidene fluoride) (PVDF)/poly(p-phenylene terephtalamide) (PPTA) blend membrane with improved hydrophilicity and mechanical strength was prepared through in situ polycondensation of p-phenylene diamine (PPD) and terephthaloyl chloride (TPC) in PVDF solution and subsequent immersion precipitation phase inversion process. The effects of PPTA concentration in polymer dopes on membrane formation process, structure, morphology and performance were systematically investigated. The results showed that thermodynamically, PPTA acted as a demixing enhancer which accelerated the phase inversion process. Dynamically, liquid-liquid phase separation was still in control of membrane formation process especially in the later period, whereas the addition of PPTA mainly promoted the early emergence of the liquid-liquid demixing. The surface hydrophilicity, ant-fouling properties and mechanical strength were significantly improved when PPTA content was 17 wt%. When PPTA content increased to 26 wt%, membrane bursting pressure increased to nearly 0.6 MPa which was 1.5 times higher than that of PVDF membrane. The resultant PVDF/PPTA blend membrane exhibited an improved antifouling property than that of PVDF membrane when applied in the MBR in the

  4. Preparation of hydrophilic PVDF/PPTA blend membranes by in situ polycondensation and its application in the treatment of landfill leachate

    International Nuclear Information System (INIS)

    Li, Hongbin; Shi, Wenying; Zhang, Yufeng; Zhou, Rong; Zhang, Haixia

    2015-01-01

    Graphical abstract: - Highlights: • High modulus PPTA molecules were introduced into PVDF membrane matrix through in situ polycondensation. • Membrane surface hydrophilicity and mechanical strength were improved. • An enhanced antifouling property was obtained when blend membrane was applied in the MBR in the treatment of landfill leachate. • Blend membrane also showed a relatively high removal rate of chemical oxygen demand (COD) and chrom. - Abstract: High modulus poly(p-phenylene terephtalamide) (PPTA) reinforced composites are of great scientific interests. But the thermodynamic difference makes the polymer pairs incompatible and endows the composites with inferior physical-chemical properties. In this study, hydrophilic poly(vinylidene fluoride) (PVDF)/poly(p-phenylene terephtalamide) (PPTA) blend membrane with improved hydrophilicity and mechanical strength was prepared through in situ polycondensation of p-phenylene diamine (PPD) and terephthaloyl chloride (TPC) in PVDF solution and subsequent immersion precipitation phase inversion process. The effects of PPTA concentration in polymer dopes on membrane formation process, structure, morphology and performance were systematically investigated. The results showed that thermodynamically, PPTA acted as a demixing enhancer which accelerated the phase inversion process. Dynamically, liquid-liquid phase separation was still in control of membrane formation process especially in the later period, whereas the addition of PPTA mainly promoted the early emergence of the liquid-liquid demixing. The surface hydrophilicity, ant-fouling properties and mechanical strength were significantly improved when PPTA content was 17 wt%. When PPTA content increased to 26 wt%, membrane bursting pressure increased to nearly 0.6 MPa which was 1.5 times higher than that of PVDF membrane. The resultant PVDF/PPTA blend membrane exhibited an improved antifouling property than that of PVDF membrane when applied in the MBR in the

  5. On the effect of cross sectional shape on incipient motion and deposition of sediments in fixed bed channels

    Directory of Open Access Journals (Sweden)

    Safari Mir-Jafar-Sadegh

    2014-03-01

    Full Text Available The condition of incipient motion and deposition are of the essential issues for the study of sediment transport. This phenomenon is of great importance to hydraulic engineers for designing sewers, drainage, as well as other rigid boundary channels. This is a study carried out with the objectives of describing the effect of cross-sectional shape on incipient motion and deposition of particles in rigid boundary channels. In this research work, the experimental data given by Loveless (1992 and Mohammadi (2005 are used. On the basis of the critical velocity approach, a new incipient motion equation for a V-shaped bottom channel and incipient deposition of sediment particles equations for rigid boundary channels having circular, rectangular, and U-shaped cross sections are obtained. New equations were compared to the other incipient motion equations. The result shows that the cross-sectional shape is an important factor for defining the minimum velocity for no-deposit particles. This study also distinguishes incipient motion of particles from incipient deposition for particles. The results may be useful for designing fixed bed channels with a limited deposition condition.

  6. Study of formation mechanism of incipient melting in thixo-cast Al–Si–Cu–Mg alloys

    Energy Technology Data Exchange (ETDEWEB)

    Du, Kang, E-mail: du126kang@126.com; Zhu, Qiang, E-mail: zhu.qiang@grinm.com; Li, Daquan, E-mail: lidaquan@grinm.com; Zhang, Fan, E-mail: sk_zf@163.com

    2015-08-15

    Mechanical properties of thixo-cast Al–Si–Cu–Mg alloys can be enhanced by T61 heat treatment. Copper and magnesium atoms in aluminum matrix can form homogeneously distributed precipitations after solution and aging treatment which harden the alloys. However, microsegregation of these alloying elements could form numerous tiny multi-compound phases during solidification. These phases could cause incipient melting defects in subsequent heat treatment process and degrade the macro-mechanical properties of productions. This study is to present heterogeneous distribution of Cu, Si, and Mg elements and formation of incipient melting defects (pores). In this study, incipient melting pores that occurred during solution treatment at various temperatures, even lower than common melting points of various intermetallic phases, were identified, in terms of a method of investigating the same surface area in the samples before and after solution treatment in a vacuum environment. The results also show that the incipient melting mostly originates at the clusters with fine intermetallic particles while also some at the edge of block-like Al{sub 2}Cu. The fine particles were determined being Al{sub 2}Cu, Al{sub 5}Cu{sub 2}Mg{sub 8}Si{sub 6} and Al{sub 8}Mg{sub 3}FeSi{sub 2}. Tendency of the incipient melting decreases with decreases of the width of the clusters. The formation mechanism of incipient melting pores in solution treatment process was discussed using both the Fick law and the LSW theory. Finally, a criterion of solution treatment to avoid incipient melting pores for the thixo-cast alloys is proposed. - Highlights: • In-situ comparison technique was used to analysis the change of eutectic phases. • The ralationship between eutectic phase size and incipient melting was studied. • Teat treatment criterion for higher incipient melting resistance was proposed.

  7. Photodissociation of aromatic azides

    Science.gov (United States)

    Budyka, M. F.

    2008-08-01

    Quantitative data on the photochemical activity of aromatic azides and on the mechanism and kinetics of azido group photodissociation are analysed and described systematically for the first time. The results of quantum chemical calculations of the azide structure in the ground and lower electronically excited states and the potential energy surfaces along the reaction coordinate of the N-N2 bond dissociation are considered.

  8. Sensitivity of gap symmetry to an incipient band: Application to iron based superconductors

    Science.gov (United States)

    Mishra, Vivek; Scalapino, Douglas; Maier, Thomas

    Observation of high temperature superconductivity in iron-based superconductors with a submerged hole band has attracted wide interest. A spin fluctuation mediated pairing mechanism has been proposed as a possible explanation for the high transition temperatures observed in these systems. Here we discuss the importance of the submerged band in the context of the gap symmetry. We show that the incipient band can lead to an attractive pairing interaction and thus have significant effects on the pairing symmetry. We propose a framework to include the effect of the incipient band in the standard multi-orbital spin-fluctuation theories which are widely used for studying various iron-based superconductors. Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.

  9. A New MLP Approach for the Detection of the Incipient Bearing Damage

    Directory of Open Access Journals (Sweden)

    SEKER, S.

    2010-08-01

    Full Text Available In this study, it is aimed to track the aging trend of the incipient bearing damage in an induction motor which is subjected to an accelerated aging process. For this purpose, a new Multilayer perceptron (MLP neural network approach is introduced. The input signals are extracted from power spectral densities (PSD of the vibration signals taken from a 5-HP induction motor. Principal component analysis (PCA has been applied to select the best possible feature vectors as a dimensionality reduction purpose. Variance and entropy values are used as the targets of the MLP network. The healthy motor condition was modelled by the MLP network considering all load conditions. The results showed that the incipient bearing damage was clearly extracted by the oscillations of the MLP output error.

  10. Are Guidelines Needed for the Diagnosis and Management of Incipient Alzheimer's Disease and Mild Cognitive Impairment?

    Directory of Open Access Journals (Sweden)

    Katie Palmer

    2010-01-01

    Full Text Available Current research is aiming to push the boundaries of the point at which a diagnosis of Alzheimer Disease (AD can be made. Clinical syndromes such as Mild Cognitive Impairment (MCI and various clinical and biological markers of AD may help to identify people in the early stage of AD, before a full dementia syndrome is present. In the first part of this paper, we discuss whether MCI represents incipient AD, and examine some of the methods currently used in research to identify AD patients in the preclinical phase. In the second part, we discuss whether specific guidelines are needed for the diagnosis and management of MCI and incipient AD, and consider the potential impact of this on clinical practice and public health from the perspective of patients, caregivers, and healthcare providers.

  11. Early diagnosis of incipient caries based on non-invasive lasers

    Science.gov (United States)

    Velescu, A.; Todea, C.; Vitez, B.

    2016-03-01

    AIM: The aim of this study is to detect incipient caries and enamel demineralization using laser fluorescence.This serves only as an auxilary aid to identify and to monitor the development of these lesions. MATERIALS AND METHODS: 6 patients were involved in this study, three females and three male. Each patient underwent a professional cleaning, visual examination of the oral cavity, and then direct inspection using DiagnoCam and DIAGNOdent. After data recording each patient was submitted to retro-alveolar X-ray on teeth that were detected with enamel lesions. All data was collected and analyzed statistically. RESULTS: Of 36 areas considered in clinically healthy, 24 carious surfaces were found using laser fluorescence, a totally non-invasive method for detecting incipient carious lesions compared with the radiographic examination. CONCLUSIONS: This method has good applicability for patients because it improves treatment plan by early detection of caries and involves less fear for anxious patients and children.

  12. Survey of the current state of knowledge of incipient boiling superheat in sodium

    International Nuclear Information System (INIS)

    Greer, B.

    1979-01-01

    Superheat data obtained by various investigators indicate that many parameters affect this phenomenon. Controlling parameters appear to be inert gas concentration, oxide concentration, system pressure, pressure-temperature history, rate of temperature rise, heat flux, flow rate, operating time on the system, surface conditions, and radiation. Of these, the two believed most influential in controlling incipient boiling superheat are the inert gas concentration and oxide concentration. Experimental results for the heat flux and rate of temperature rise appear to be the most inconsistent

  13. Near-infrared hyperspectral imaging of water evaporation dynamics for early detection of incipient caries.

    Science.gov (United States)

    Usenik, Peter; Bürmen, Miran; Fidler, Aleš; Pernuš, Franjo; Likar, Boštjan

    2014-10-01

    Incipient caries is characterized as demineralization of the tooth enamel reflecting in increased porosity of enamel structure. As a result, the demineralized enamel may contain increased amount of water, and exhibit different water evaporation dynamics than the sound enamel. The objective of this paper is to assess the applicability of water evaporation dynamics of sound and demineralized enamel for detection and quantification of incipient caries using near-infrared hyperspectral imaging. The time lapse of water evaporation from enamel samples with artificial and natural caries lesions of different stages was imaged by a near-infrared hyperspectral imaging system. Partial least squares regression was used to predict the water content from the acquired spectra. The water evaporation dynamics was characterized by a first order logarithmic drying model. The calculated time constants of the logarithmic drying model were used as the discriminative feature. The conducted measurements showed that demineralized enamel contains more water and exhibits significantly faster water evaporation than the sound enamel. By appropriate modelling of the water evaporation process from the enamel surface, the contrast between the sound and demineralized enamel observed in the individual near infrared spectral images can be substantially enhanced. The presented results indicate that near-infrared based prediction of water content combined with an appropriate drying model presents a strong foundation for development of novel diagnostic tools for incipient caries detection. The results of the study enhance the understanding of the water evaporation process from the sound and demineralized enamel and have significant implications for the detection of incipient caries by near-infrared hyperspectral imaging. Copyright © 2014 Elsevier Ltd. All rights reserved.

  14. Acoustic Emission Monitoring of Incipient in Journal Bearings - Part I : Detectability and measurement for bearing damages

    International Nuclear Information System (INIS)

    Yoon, Dong Jin; Kwon, Oh Yang; Chung, Min Hwa; Kim, Kyung Woong

    1994-01-01

    In contrast to the machinery using rolling element bearings, systems with journal bearings generally operate in large scale and under severe loading condition such as steam generator turbines and internal combustion engines. Failure of the bearings in these machinery can result in the system breakdown. To avoid the time consuming repair and considerable economic loss, the detection of incipient failure in journal bearings becomes very important. In this experimental approach, acoustic emission monitoring is applied to the detection of incipient failure caused by several types of abnormal operating condition most probable in the journal bearing systems. It has been known that the intervention of foreign materials, insufficient lubrication and misassembly etc. are principal factors to cause bearing failure and distress. The experiment was conducted under such designed conditions as hard particles in the lubrication layer, insufficient lubrication, and metallic contact in the simulated journal bearing system. The results showed that acoustic emission could be an effective tool to detect the incipient failure in journal bearings

  15. Incipient multiple fault diagnosis in real time with applications to large-scale systems

    International Nuclear Information System (INIS)

    Chung, H.Y.; Bien, Z.; Park, J.H.; Seon, P.H.

    1994-01-01

    By using a modified signed directed graph (SDG) together with the distributed artificial neutral networks and a knowledge-based system, a method of incipient multi-fault diagnosis is presented for large-scale physical systems with complex pipes and instrumentations such as valves, actuators, sensors, and controllers. The proposed method is designed so as to (1) make a real-time incipient fault diagnosis possible for large-scale systems, (2) perform the fault diagnosis not only in the steady-state case but also in the transient case as well by using a concept of fault propagation time, which is newly adopted in the SDG model, (3) provide with highly reliable diagnosis results and explanation capability of faults diagnosed as in an expert system, and (4) diagnose the pipe damage such as leaking, break, or throttling. This method is applied for diagnosis of a pressurizer in the Kori Nuclear Power Plant (NPP) unit 2 in Korea under a transient condition, and its result is reported to show satisfactory performance of the method for the incipient multi-fault diagnosis of such a large-scale system in a real-time manner

  16. Incipient toxicity of lithium to freshwater organisms representing a salmonid habitat

    International Nuclear Information System (INIS)

    Emery, R.; Klopfer, D.C.; Skalski, J.R.

    1981-07-01

    Because the eventual development of fusion power reactors could increase the mining, use and disposal of lithium five-fold by the year 2000, potential effects from unusual amounts of lithium in aquatic environments were investigated. Freshwater oganisms representing a Pacific Northwest salmonid habitat were exposed to elevated conentrations of lithium. Nine parameters were used to determine the incipient toxicity of lithium to rainbow trout (Salmo gairdneri), insect larvae (Chironomus sp.), and Columbia River periphyton. All three groups of biota were incipiently sensitive to lithium at concentrations ranging between 0.1 and 1 mg/L. These results correspond with the incipient toxicity of beryllium, a chemically similar component of fusion reactor cores. A maximum lithium concentration of 0.01 mg/L occurs naturally in most freshwater environments (beryllium is rarer). Therefore, a concentration range of 0.01 to 0.1 mg/L may be regarded as approaching toxic concentrations when assessing the hazards of lithium in freshwaters

  17. Incipient toxicity of lithium to freshwater organisms representing a salmonid habitat

    Energy Technology Data Exchange (ETDEWEB)

    Emery, R.; Klopfer, D.C.; Skalski, J.R.

    1981-07-01

    Because the eventual development of fusion power reactors could increase the mining, use and disposal of lithium five-fold by the year 2000, potential effects from unusual amounts of lithium in aquatic environments were investigated. Freshwater oganisms representing a Pacific Northwest salmonid habitat were exposed to elevated conentrations of lithium. Nine parameters were used to determine the incipient toxicity of lithium to rainbow trout (Salmo gairdneri), insect larvae (Chironomus sp.), and Columbia River periphyton. All three groups of biota were incipiently sensitive to lithium at concentrations ranging between 0.1 and 1 mg/L. These results correspond with the incipient toxicity of beryllium, a chemically similar component of fusion reactor cores. A maximum lithium concentration of 0.01 mg/L occurs naturally in most freshwater environments (beryllium is rarer). Therefore, a concentration range of 0.01 to 0.1 mg/L may be regarded as approaching toxic concentrations when assessing the hazards of lithium in freshwaters.

  18. [Preventive and remineralization effect over incipient lesions of caries decay by phosphopeptide-amorphous calcium phosphate].

    Science.gov (United States)

    Juárez-López, María Lilia Adriana; Hernández-Palacios, Rosa Diana; Hernández-Guerrero, Juan Carlos; Jiménez-Farfán, Dolores; Molina-Frechero, Nelly

    2014-01-01

    INTRODUCTION. Dental caries continues to affect a large percentage of Mexican children and currently advises that if diagnosed at an early stage can be reversed with minimally invasive treatments. The casein phosphopeptide amorphous calcium phosphate known as CPP-ACP is a phosphoprotein capable of releasing calcium and phosphate ions in the oral environment promoting remineralization. OBJECTIVE. To evaluate the effect of CPP-ACP with fluoride added in a scholar preventive program. MATERIAL AND METHODS. A cuasi- experimental study was conducted in 104 schools of six years old. The children were classified into three groups and received six months biweekly applications of different treatments: casein phosphopeptide amorphous calcium phosphate added fluoride (CPP-ACPF), sodium fluoride (NaF) and a control group. Clinical evaluation was performed with the laser fluorescence technique (Diagnodent model 2095). 1340 teeth were included: 294 teeth with incipient lesions and 1,046 healthy teeth. Statistical tests of χ2 y Mc Nemar were used. RESULTS. In the group that received the application of CPP-ACPF, 38% of incipient carious lesions were remineralizing compared with 21% in the group receiving the NaF (p application biweekly for six months of CPP-ACPF showed a protective and remineralizing effect on incipient carious lesions. His action was better than the application of NaF. However, to reduce the impact from dental caries in schoolchildren is important to have a comprehensive preventive approach that includes promoting self-care, as well as the application of sealants.

  19. Multiple incipient sensor faults diagnosis with application to high-speed railway traction devices.

    Science.gov (United States)

    Wu, Yunkai; Jiang, Bin; Lu, Ningyun; Yang, Hao; Zhou, Yang

    2017-03-01

    This paper deals with the problem of incipient fault diagnosis for a class of Lipschitz nonlinear systems with sensor biases and explores further results of total measurable fault information residual (ToMFIR). Firstly, state and output transformations are introduced to transform the original system into two subsystems. The first subsystem is subject to system disturbances and free from sensor faults, while the second subsystem contains sensor faults but without any system disturbances. Sensor faults in the second subsystem are then formed as actuator faults by using a pseudo-actuator based approach. Since the effects of system disturbances on the residual are completely decoupled, multiple incipient sensor faults can be detected by constructing ToMFIR, and the fault detectability condition is then derived for discriminating the detectable incipient sensor faults. Further, a sliding-mode observers (SMOs) based fault isolation scheme is designed to guarantee accurate isolation of multiple sensor faults. Finally, simulation results conducted on a CRH2 high-speed railway traction device are given to demonstrate the effectiveness of the proposed approach. Copyright © 2016 ISA. Published by Elsevier Ltd. All rights reserved.

  20. Contorted polycyclic aromatics.

    Science.gov (United States)

    Ball, Melissa; Zhong, Yu; Wu, Ying; Schenck, Christine; Ng, Fay; Steigerwald, Michael; Xiao, Shengxiong; Nuckolls, Colin

    2015-02-17

    CONSPECTUS: This Account describes a body of research in the design, synthesis, and assembly of molecular materials made from strained polycyclic aromatic molecules. The strain in the molecular subunits severely distorts the aromatic molecules away from planarity. We coined the term "contorted aromatics" to describe this class of molecules. Using these molecules, we demonstrate that the curved pi-surfaces are useful as subunits to make self-assembled electronic materials. We have created and continue to study two broad classes of these "contorted aromatics": discs and ribbons. The figure that accompanies this conspectus displays the three-dimensional surfaces of a selection of these "contorted aromatics". The disc-shaped contorted molecules have well-defined conformations that create concave pi-surfaces. When these disc-shaped molecules are substituted with hydrocarbon side chains, they self-assemble into columnar superstructures. Depending on the hydrocarbon substitution, they form either liquid crystalline films or macroscopic cables. In both cases, the columnar structures are photoconductive and form p-type, hole- transporting materials in field effect transistor devices. This columnar motif is robust, allowing us to form monolayers of these columns attached to the surface of dielectrics such as silicon oxide. We use ultrathin point contacts made from individual single-walled carbon nanotubes that are separated by a few nanometers to probe the electronic properties of short stacks of a few contorted discs. We find that these materials have high mobility and can sense electron-deficient aromatic molecules. The concave surfaces of these disc-shaped contorted molecules form ideal receptors for the molecular recognition and assembly with spherical molecules such as fullerenes. These interfaces resemble ball-and-socket joints, where the fullerene nests itself in the concave surface of the contorted disc. The tightness of the binding between the two partners can be

  1. Aromatic molecules as spintronic devices

    Energy Technology Data Exchange (ETDEWEB)

    Ojeda, J. H., E-mail: judith.ojeda@uptc.edu.co [Instituto de Alta investigación, Universidad de Tarapacá, Casilla 7D Arica (Chile); Grupo de Física de Materiales, Universidad Pedagógica y Tecnológica de Colombia, Tunja (Colombia); Orellana, P. A. [Departamento de Física, Universidad Técnica Federico Santa María, Casilla 110-V, Valparaíso (Chile); Laroze, D. [Instituto de Alta investigación, Universidad de Tarapacá, Casilla 7D Arica (Chile)

    2014-03-14

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

  2. Secondary Structures in a Freeze-Dried Lignite Humic Acid Fraction Caused by Hydrogen-Bonding of Acidic Protons with Aromatic Rings.

    Science.gov (United States)

    Cao, Xiaoyan; Drosos, Marios; Leenheer, Jerry A; Mao, Jingdong

    2016-02-16

    A lignite humic acid (HA) was separated from inorganic and non-HA impurities (i.e., aluminosilicates, metals) and fractionated by a combination of dialysis and XAD-8 resin. Fractionation revealed a more homogeneous structure of lignite HA. New and more specific structural information on the main lignite HA fraction is obtained by solid-state nuclear magnetic resonance (NMR) spectroscopy. Quantitative (13)C multiple cross-polarization (multiCP) NMR indicated oxidized phenyl propane structures derived from lignin. MultiCP experiments, conducted on potassium HA salts titrated to pH 10 and pH 12, revealed shifts consistent with carboxylate and phenolate formation, but structural changes associated with enolate formation from aromatic beta keto acids were not detected. Two-dimensional (1)H-(13)C heteronuclear correlation (2D HETCOR) NMR indicated aryl-aliphatic ketones, aliphatic and aromatic carboxyl groups, phenol, and methoxy phenyl ethers. Acidic protons from carboxyl groups in both the lignite HA fraction and a synthetic HA-like polycondensate were found to be hydrogen-bonded with electron-rich aromatic rings. Our results coupled with published infrared spectra provide evidence for the preferential hydrogen bonding of acidic hydrogens with electron-rich aromatic rings rather than adjacent carbonyl groups. These hydrogen-bonding interactions likely result from stereochemical arrangements in primary structures and folding.

  3. Defining Incipient Subduction by Detecting Serpentenised Mantle in the Regional Magnetic Field

    Science.gov (United States)

    Pires, Rui; Clark, Stuart; Reis, Rui

    2017-04-01

    Keywords: Subduction initiation, Incipient Subduction, Active Margins, Southeast Asia, Mantle wedge The mechanisms of subduction initiation are poorly understood. One idea is to look for incipient subduction zones in the present day and see what features are common in these zones. However, incipient subduction zones are very difficult to detect and debate surrounds particular cases as to whether they qualify as incipient or not. In the analysis conducted in this work, we use the signal of the presence of a mantle wedge in the magnetic anomaly field as an indicator of incipient subduction. Each subduction zone exhibits variations in the particular responses of the system, such as slab-dip angle, maximum earthquake depths and volcanism to various parameters. So far, attempts to reduce the system to a dominate controlling parameter have failed, probably as a result of the limited number of cases and the large variety of controlling parameters. Parameters such as down-going and overriding plate morphology and velocity, mantle flow, the presence of plumes or not, sediment transport into the trench are a few of the parameters that have been studied in the literature. However, one of the characteristics associated with a subduction zones is the presence of a mantelic wedge as a result of the partial melt of the subducting plate and the development of a mantle wedge between the subducting plate and the overriding plate. The wedge is characterised by the presence of water (coming from sediments in the down-going plate) as well as lower temperatures (because the wedge is between two relatively cold lithospheres). As a results a serpentinized mantle wedge is formed that contains hydrous minerals, of which magnetite is an example, that alter the composition and properties of this region. According to Blakely et.al. (2005), this region exhibits both higher magnetic susceptibility and lower densities than the surrounding medium. We analysed five active margin boundaries located

  4. Bacterial Degradation of Aromatic Compounds

    Directory of Open Access Journals (Sweden)

    Qing X. Li

    2009-01-01

    Full Text Available Aromatic compounds are among the most prevalent and persistent pollutants in the environment. Petroleum-contaminated soil and sediment commonly contain a mixture of polycyclic aromatic hydrocarbons (PAHs and heterocyclic aromatics. Aromatics derived from industrial activities often have functional groups such as alkyls, halogens and nitro groups. Biodegradation is a major mechanism of removal of organic pollutants from a contaminated site. This review focuses on bacterial degradation pathways of selected aromatic compounds. Catabolic pathways of naphthalene, fluorene, phenanthrene, fluoranthene, pyrene, and benzo[a]pyrene are described in detail. Bacterial catabolism of the heterocycles dibenzofuran, carbazole, dibenzothiophene, and dibenzodioxin is discussed. Bacterial catabolism of alkylated PAHs is summarized, followed by a brief discussion of proteomics and metabolomics as powerful tools for elucidation of biodegradation mechanisms.

  5. Development of a custom-made "smart-sphere" to assess incipient entrainment by rolling

    Science.gov (United States)

    Valyrakis, Manousos; Kitsikoudis, Vasileios; Alexakis, Athanasios; Trinder, Jon

    2017-04-01

    The most widely applied criterion for sediment incipient motion in engineering applications is the time- and space-averaged approach of critical Shields shear stress. Nonetheless, in the recent years published research has highlighted the importance of turbulence fluctuations in sediment incipient motion and its stochastic character. The present experimental study investigates statistically the link of the response of a "smart-pebble" to hydrodynamics in near-critical flow conditions and discusses how such a device can be utilized in engineering design. A set of specifically designed fluvial experiments monitoring the entrainment conditions for a "smart-pebble", were carried out in a tilting, recirculating flume in turbulent flow conditions while three-dimensional flow measurements were obtained with an acoustic Doppler velocimeter. The "smart-pebble" employed herein is a custom-made instrumented sphere with 7 cm diameter, which has a number of sensors embedded within its waterproof 3D-printed plastic shell. Specifically, the "smart-pebble" is equipped with miniaturized, off the shelf, low-cost, three-dimensional acceleration, orientation and angular displacement sensors. A 3D-printed local micro topography of known geometry was installed in the flume's test section and the "smart-pebble" was placed there in order to facilitate the analysis. Every time the "smart-sphere" is displaced by the flow a downstream located pin blocks its full entrainment. This allows for continuous recording of the entrainment events due to the passage of energetic events, after which the "smart-pebble" returns to its resting pocket. The "smart-pebble" device under such a configuration allows the recording of normally indiscernible (with the naked eye) vibrations, twitching motions, and full entrainments for the studied particle, allowing its analysis from a Langrangian framework. During the incipient motion experiments the retrieved data are stored in an internal memory unit or

  6. Micro-topography controls on incipient motion in very steep, ephemeral streams

    Science.gov (United States)

    Scheingross, J. S.; Winchell, E. W.; Lamb, M. P.; Dietrich, W. E.

    2010-12-01

    Much of the drainage network in hilly and mountainous areas is composed of small, steep streams, and predicting incipient sediment motion in these streams is critical to modeling bedload transport, bedrock incision, and landscape evolution. While the conditions for incipient motion in low lying rivers have been well established, field measurements on initial motion in steep, mountainous streams remain sparse, and existing models remain relatively untested. To fill this knowledge gap, we monitored initial motion of sediment in six small (drainage areas of 0.05 - 2 km2) and steep (slopes of 3.5 - 35%) tributaries of the South Fork Eel River, CA. Sites were monitored for three winters from 2007 - 2010 using automated field cameras, water stage height recorders, and painted sediment. We calculated critical shear stress for grain entrainment using a number of methods including a 1D non-uniform hydraulic model (HEC-RAS), a normal flow model (i.e. τ = ρghS), and a form-drag-corrected model that accounts for immobile grains (i.e. Yager et al, 2007). In all cases, the available empirical and theoretical predictions do not adequately describe the observed transport. Furthermore, the data itself is highly scattered suggesting that the traditional non-dimensional framework used to describe incipient motion in low slope rivers (e.g. Shields number and relative grain roughness) may not adequately capture the physics of sediment transport in small, steep streams. We hypothesize that this discrepancy is due to centimeter-scale topographic variations and grain-size patchiness that appear to play an important role in controlling variations in sediment transport in these streams, especially at low-stage. Small steps and depressions within the channel bed create low-stage chutes and pools that result in highly variable flow velocities and basal shear stresses even within a single channel cross section. By changing shear stress distributions, these micro-topographic variations

  7. Detecting incipient schizophrenia: a validation of the Azima battery in first episode psychosis.

    Science.gov (United States)

    Zafran, Hiba; Mazer, Barbara; Tallant, Beverlea; Chilingaryan, Gevorg; Gelinas, Isabelle

    2017-09-01

    Early psychosis intervention aims to accurately detect adolescents and young adults at risk for major mental disorders, particularly schizophrenia, yet early biomedical diagnostic accuracy remains poor. However, phenomenological approaches focusing on eliciting and understanding the subjective experience of help-seeking youth better detect incipient schizophrenia. The Azima Battery is an occupational therapy projective assessment that uses expressive media in a standard setup, in order to phenomenologically elicit and describe the activity performance and narratives of individuals at risk of, or on, the psychotic-spectrum.The purpose of this study was to estimate the predictive validity of the Azima Battery with youth seeking help for a first episode of psychosis, and identify patterns of performance distinctive of a diagnosis of schizophrenia 1-year later. A mixed methods phenomenological approach was used to calculate the predictive validity of the Azima Battery in detecting incipient schizophrenia, and to qualitatively identify patterns of performance. Study results demonstrate that the diagnostic accuracy of the Azima Battery is greater than psychiatric interviewing for a future diagnosis of schizophrenia (N = 62: 88.7 % vs 42 %). Performance elements and patterns statistically distinctive of schizophrenia are described, and relate to the structure of the created objects. Therefore, the Azima Battery is a valid measure for clinical use by occupational therapists working in early intervention for psychosis as a complement to traditional psychiatric interviewing.

  8. Evaluation of CO2 laser irradiation effect on enamel microhardness after incipient caries creation

    Directory of Open Access Journals (Sweden)

    Loghman Rezaei-Soufi

    2016-12-01

    Full Text Available Objective: The important mission in modern science of caries prevention is identification and providing the necessary actions for caries prevention to patients with an elevated risk of caries. The aim of this study was evaluation of CO2 laser irradiation effect on enamel microhardness after incipient caries creation. Material and methods: In this in vitro-experimental study, for evaluation of enamel microhardness 30 teeth after disinfection process were divided randomly into three groups A, B, C [n=10]: A] Control [normal saline] B] Immersed in cariogenic solution for 1 month C] Immersed in cariogenic solution for 1 month + CO2 laser [10.6µm, 10Hz, 0.5W, 20s, beam diameter 0.2 mm]. Data analyzing was used by 16 SPSS software. Parametric one-way ANOVA and Tukey were used for surface microhardness at 0.05% significance level. Results: According to one-way ANOVA parametric test, there was a significant difference between three groups [p=0.047]. In the following, results of Tukey test showed that there was a significant statistical difference between the microhardness of control and other groups [P=0.038]. On the other hand, there wasn’t statistical difference between A, C and B, C group means [P>0.05]. Conclusion: These study findings showed that CO2 laser irradiation on enamel surface with incipient caries had no significant effect on surface microhardness enhancement.

  9. Velocity-based analysis of sediment incipient deposition in rigid boundary open channels.

    Science.gov (United States)

    Aksoy, Hafzullah; Safari, Mir Jafar Sadegh; Unal, Necati Erdem; Mohammadi, Mirali

    2017-11-01

    Drainage systems must be designed in a way to minimize undesired problems such as decrease in hydraulic capacity of the channel, blockage and transport of pollutants due to deposition of sediment. Channel design considering self-cleansing criteria are used to solve the sedimentation problem. Incipient deposition is one of the non-deposition self-cleansing design criteria that can be used as a conservative method for channel design. Experimental studies have been carried out in five different cross-section channels, namely trapezoidal, rectangular, circular, U-shape and V-bottom. Experiments were performed in a tilting flume using four different sizes of sands as sediment in nine different channel bed slopes. Two well-known methods, namely the Novak & Nalluri and Yang methods are considered for the analysis of sediment motion. Equations developed using experimental data are found to be in agreement with the literature. It is concluded that the design velocity depends on the shape of the channel cross-section. Rectangular and V-bottom channels need lower and higher incipient deposition velocities, respectively, in comparison with other channels.

  10. Evaluation of diagnostic ability of CCD digital radiography in the detection of incipient dental caries

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Wan; Lee, Byung Do [Wonkwang University College of Medicine, Iksan (Korea, Republic of)

    2003-03-15

    The purpose of this experiment was to evaluate the diagnostic ability of a CCD-based digital system (CDX-2000HQ) in the detection of incipient dental caries. 93 extracted human teeth with sound proximal surfaces and interproximal artificial cavities were radiographed using 4 imaging methods. Automatically processed No.2 Insight film (Eastman Kodak Co., U.S.A.) was used for conventional radiography, scanned images of conventional radiograms for indirect digital radiography were used. For the direct digital radiography, the CDX-2000HQ CCD system (Biomedisys Co. Korea) was used. The subtraction images were made from two direct digital images by Sunny program in the CDX-2000HQ system. Two radiologists and three endodontists examined the presence of lesions using a five-point confidence scale and compared the diagnostic ability by ROC (Receiver Operating Characteristic) analysis and one way ANOVA test. The mean ROC areas of conventional radiography, indirect digital radiography, direct digital radiography, and digital subtraction radiography were 0.9093, 0.9102, 0.9184, and 0.9056, respectively. The diagnostic ability of direct digital radiography was better than the other imaging modalities, but there were no statistical differences among these imaging modalities (p>0.05). These results indicate that new CCD-based digital systems (CDX-2000HQ) have the potential to serve as an alternative to conventional radiography in the detection of incipient dental caries.

  11. Adaptive divergence with gene flow in incipient speciation of Miscanthus floridulus / sinensis complex (Poaceae)

    KAUST Repository

    Huang, Chao-Li

    2014-11-11

    Young incipient species provide ideal materials for untangling the process of ecological speciation in the presence of gene flow. The Miscanthus floridulus/sinensis complex exhibits diverse phenotypic and ecological differences despite recent divergence (approximately 1.59million years ago). To elucidate the process of genetic differentiation during early stages of ecological speciation, we analyzed genomic divergence in the Miscanthus complex using 72 randomly selected genes from a newly assembled transcriptome. In this study, rampant gene flow was detected between species, estimated as M=3.36x10(-9) to 1.20x10(-6), resulting in contradicting phylogenies across loci. Nevertheless, beast analyses revealed the species identity and the effects of extrinsic cohesive forces that counteracted the non-stop introgression. As expected, early in speciation with gene flow, only 3-13 loci were highly diverged; two to five outliers (approximately 2.78-6.94% of the genome) were characterized by strong linkage disequilibrium, and asymmetrically distributed among ecotypes, indicating footprints of diversifying selection. In conclusion, ecological speciation of incipient species of Miscanthus probably followed the parapatric model, whereas allopatric speciation cannot be completely ruled out, especially between the geographically isolated northern and southern M.sinensis, for which no significant gene flow across oceanic barriers was detected. Divergence between local ecotypes in early-stage speciation began at a few genomic regions under the influence of natural selection and divergence hitchhiking that overcame gene flow.

  12. Evaluation of diagnostic ability of CCD digital radiography in the detection of incipient dental caries

    International Nuclear Information System (INIS)

    Lee, Wan; Lee, Byung Do

    2003-01-01

    The purpose of this experiment was to evaluate the diagnostic ability of a CCD-based digital system (CDX-2000HQ) in the detection of incipient dental caries. 93 extracted human teeth with sound proximal surfaces and interproximal artificial cavities were radiographed using 4 imaging methods. Automatically processed No.2 Insight film (Eastman Kodak Co., U.S.A.) was used for conventional radiography, scanned images of conventional radiograms for indirect digital radiography were used. For the direct digital radiography, the CDX-2000HQ CCD system (Biomedisys Co. Korea) was used. The subtraction images were made from two direct digital images by Sunny program in the CDX-2000HQ system. Two radiologists and three endodontists examined the presence of lesions using a five-point confidence scale and compared the diagnostic ability by ROC (Receiver Operating Characteristic) analysis and one way ANOVA test. The mean ROC areas of conventional radiography, indirect digital radiography, direct digital radiography, and digital subtraction radiography were 0.9093, 0.9102, 0.9184, and 0.9056, respectively. The diagnostic ability of direct digital radiography was better than the other imaging modalities, but there were no statistical differences among these imaging modalities (p>0.05). These results indicate that new CCD-based digital systems (CDX-2000HQ) have the potential to serve as an alternative to conventional radiography in the detection of incipient dental caries.

  13. Ecosystem Composition Controls the Fate of Rare Earth Elements during Incipient Soil Genesis

    Science.gov (United States)

    Zaharescu, Dragos G.; Burghelea, Carmen I.; Dontsova, Katerina; Presler, Jennifer K.; Maier, Raina M.; Huxman, Travis; Domanik, Kenneth J.; Hunt, Edward A.; Amistadi, Mary K.; Gaddis, Emily E.; Palacios-Menendez, Maria A.; Vaquera-Ibarra, Maria O.; Chorover, Jon

    2017-02-01

    The rare earth elements (REE) are increasingly important in a variety of science and economic fields, including (bio)geosciences, paleoecology, astrobiology, and mining. However, REE distribution in early rock-microbe-plant systems has remained elusive. We tested the hypothesis that REE mass-partitioning during incipient weathering of basalt, rhyolite, granite and schist depends on the activity of microbes, vascular plants (Buffalo grass), and arbuscular mycorrhiza. Pore-water element abundances revealed a rapid transition from abiotic to biotic signatures of weathering, the latter associated with smaller aqueous loss and larger plant uptake. Abiotic dissolution was 39% of total denudation in plant-microbes-mycorrhiza treatment. Microbes incremented denudation, particularly in rhyolite, and this resulted in decreased bioavailable solid pools in this rock. Total mobilization (aqueous + uptake) was ten times greater in planted compared to abiotic treatments, REE masses in plant generally exceeding those in water. Larger plants increased bioavailable solid pools, consistent with enhanced soil genesis. Mycorrhiza generally had a positive effect on total mobilization. The main mechanism behind incipient REE weathering was carbonation enhanced by biotic respiration, the denudation patterns being largely dictated by mineralogy. A consistent biotic signature was observed in La:phosphate and mobilization: solid pool ratios, and in the pattern of denudation and uptake.

  14. Advances towards aromatic oligoamide foldamers

    DEFF Research Database (Denmark)

    Hjelmgaard, Thomas; Plesner, Malene; Dissing, Mette Marie

    2014-01-01

    We have efficiently synthesized 36 arylopeptoid dimers with ortho-, meta-, and para-substituted aromatic backbones and tert-butyl or phenyl side chains. The dimers were synthesized by using a "submonomer method" on solid phase, by applying a simplified common set of reaction conditions. X-ray...... of the surrounding aromatic backbone. Investigation of the X-ray structures of two arylopeptoid dimers disclosed that the tert-butyl side chain invokes a cis amide conformation with a closely packed structure of the surrounding aromatic backbone while the phenyl side chain results in a trans amide conformation...

  15. Acute and long-term effect of antihypertensive treatment on exercise-induced albuminuria in incipient diabetic nephropathy

    DEFF Research Database (Denmark)

    Christensen, Cramer; Mogensen, C E

    1986-01-01

    . In the acute study, using placebo/metoprolol 10 mg i.v. in patients with normal UAE, the maximal SBP at 600 kpm/min was reduced by 17 mmHg +/- 10 (SD) (2p less than 1.0%) and the maximal SBP at 600 kpm/min in the patients with incipient nephropathy was reduced by 15 mmHg +/- 11 (SD) (2p less than 1.......0%). However, no difference was observed in UAE, in patients with normal UAE or those with incipient nephropathy. Five of the patients with incipient nephropathy were followed with repeated exercise tests before and during 2.6 years of antihypertensive treatment, using metoprolol 200 mg/24 h and subsequently...

  16. Description of aromaticity in porphyrinoids.

    Science.gov (United States)

    Wu, Judy I; Fernández, Israel; Schleyer, Paul v R

    2013-01-09

    Like the larger nonplanar Möbius rings, porphyrinoid aromaticity is not due primarily to the macrocyclic π conjugation of the corresponding annulene perimeters. The block-localized wave function (BLW)-derived aromatic stabilization energies (ASE) of several porphyrinoids reveal that, on a per atom basis, the appended 6π electron heterocycles of porphyrinoids confer aromaticity much more effectively than the macrocyclic 4n+2 π electron conjugations. There is no direct relationship between thermochemical stability of porphyrinoids and their macrocyclic 4n or 4n+2 π electron counts. Porphyrinoids having an "antiaromatic" macrocyclic 4n+2 π electron conjugation pathway (e.g., 4) as well as those having no macrocyclic conjugation (e.g., 9) can be stabilized by aromaticity. Computed nucleus independent chemical shifts (NICS) and the anisotropy of the induced current density (ACID) disclose the intricate local versus macrocyclic circulation interplay for several porphyrinoids.

  17. Characterization of an adsorbed humin-like substance on an allophanic soil formed via catalytic polycondensation between catechol and glycine, and its adsorption capability to pentachlorophenol.

    Science.gov (United States)

    Okabe, Ryo; Miura, Akitaka; Fukushima, Masami; Terashima, Motoki; Sasaki, Masahide; Fukuchi, Shigeki; Sato, Tsutomu

    2011-06-01

    An allophanic soil (AS) catalyzed the formation of dark-colored polymers via polycondensation reactions between catechol and glycine. The organic carbon content of the AS was increased from 0.16% to 1.3%, indicating that some of the dark-colored polymers had been adsorbed to the AS. The characteristics of the dark-colored polymers adsorbed on the AS were similar to those of a humin that is not extractable with an aqueous alkaline solution. Such a humin-like substance (HuLS) was separated from the AS by treatment with a mixture of HF and HCl. The HuLS and humic acid-like substance (HaLS), comprising the acid-insoluble fraction in the reaction mixture, were characterized by elemental analysis, size exclusion chromatography, pyrolysis-GC/MS and (13)C NMR. However, the structural features of HaLS and HuLS had many points in common. These results suggest that HuLS-AS can be regarded as an organo-clay complex formed by the strong adsorption of HaLS to the AS. The adsorption of pentachlorophenol (PCP) to AS and HuLS-AS was examined at pH 5.5. At this pH, the zeta potential of the HuLS-AS showed a negative value. It would, therefore, be expected that pentachlorophenolate anions would adsorb with difficulty to HuLS-AS because of electrostatic repulsion. Nevertheless, the adsorption coefficient for PCP to HuLS-AS, as estimated by the Freundlich isotherm, was seven times larger than that for AS. These results show that HuLS, when adsorbed on the AS surface, has the capability to enhance the adsorption of PCP. Copyright © 2011 Elsevier Ltd. All rights reserved.

  18. Bioassay of polycyclic aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Van Kirk, E.A.

    1980-08-01

    A positive relationship was found between the photodynamic activity of 24 polycyclic aromatic hydrocarbons versus published results on the mutagenicity, carcinogenicity, and initiation of unscheduled DNA synthesis. Metabolic activation of benzo(a)pyrene resulted in detection of increased mutagenesis in Paramecium tetraurelia as found also in the Ames Salmonella assay. The utility of P. tetraurelia as a biological detector of hazardous polycyclic aromatic hydrocarbons is discussed.

  19. Review of candidate methods for detecting incipient defects due to aging of installed cables in nuclear power plants

    International Nuclear Information System (INIS)

    Martzloff, F.D.

    1988-01-01

    Several types of test methods have been proposed for detecting incipient defects due to aging in cable insulation systems, none offering certainty of detecting all possible types of defects. Some methods apply direct detection of a defect in the cable; other methods detect changes in electrical or non-electrical parameters from which inference can be drawn on the integrity of the cable. The paper summarizes the first year of a program conducted at the National Bureau of Standards to assess the potential of success for in situ detection of incipient defects by the most promising of these methods

  20. Biosynthesis of bacterial aromatic polyketides.

    Science.gov (United States)

    Zhan, Jixun

    2009-01-01

    Aromatic polyketides represent important members of the family of polyketides, which have displayed a wide assortment of bioactive properties, such as antibacterial, antitumor, and antiviral activities. Bacterial aromatic polyketides are mainly synthesized by type II polyketide synthases (PKSs). Whereas malonyl-CoA is exclusively used as the extender unit, starter units can vary in different aromatic polyketide biosynthetic pathways, leading to a variety of polyketide backbones. Once the polyketide chains are elongated by the minimal PKSs to the full length, the immediate tailoring enzymes including ketoreductases, oxygenases and cyclases will work on the nascent chains to form aromatic structures, which will be further decorated by those late tailoring enzymes such as methyltransferases and glycosyltransferases. The mechanistic studies on the biosynthetic pathways of aromatic polyketides such as oxytetracycline and pradimicin A have been extensively carried out in recent years. Engineered biosynthesis of novel "unnatural" polyketides has been achieved in heterologous hosts such as Streptomyces coelicolor and Escherichia coli. This review covers the most recent advances in aromatic polyketide biosynthesis, which provide new enzymes or methods for building novel polyketide biosynthetic machinery.

  1. Gas Permeation Properties of Soluble Aromatic Polyimides Based on 4-Fluoro-4,4'-Diaminotriphenylmethane

    Directory of Open Access Journals (Sweden)

    Diego Guzmán-Lucero

    2015-04-01

    Full Text Available A series of new organic polyimides were synthesized from 4-fluoro-4'4"-diaminotriphenylmethane and four different aromatic dianhydrides through a one-step, high-temperature, direct polycondensation in m-cresol at 180–200 °C, resulting in the formation of high-molecular-weight polyimides (inherent viscosities ~ 1.0–1.3 dL/g. All the resulting polyimides exhibited good thermal stability with initial decomposition temperatures above 434 °C, glass-transition temperatures between 285 and 316 °C, and good solubility in polar aprotic solvents. Wide-angle X-ray scattering data indicated that the polyimides were amorphous. Dense membranes were prepared by solution casting and solvent evaporation to evaluate their gas transport properties (permeability, diffusivity, and solubility coefficients toward pure hydrogen, helium, oxygen, nitrogen, methane, and carbon dioxide gases. In general, the gas permeability was increased as both the fractional free volume and d-spacing were also increased. A good combination of permeability and selectivity was promoted efficiently by the bulky hexafluoroisopropylidene and 4-fluoro-phenyl groups introduced into the polyimides. The results indicate that the gas transport properties of these films depend on both the structure of the anhydride moiety, which controls the intrinsic intramolecular rigidity, and the 4-fluoro-phenyl pendant group, which disrupts the intermolecular packing.

  2. Experimental Constraints on Fluid-Rock Reactions during Incipient Serpentinization of Harzburgite

    Science.gov (United States)

    Klein, F.; Grozeva, N. G.; Seewald, J.; McCollom, T. M.; Humphris, S. E.; Moskowitz, B. M.; Berquo, T. S.; Kahl, W. A.

    2014-12-01

    The exposure of mantle peridotite to water at crustal levels leads to a cascade of interconnected dissolution-precipitation and reduction-oxidation reactions - a process referred to as serpentinization. These reactions have major implications for microbial life through the provision of hydrogen (H2). To simulate incipient serpentinization and the release of H2 under well-constrained conditions, we reacted uncrushed harzburgite with chemically modified seawater at 300°C and 35 MPa for ca. 1.5 years (13441 hours), monitored changes in fluid chemistry over time, and examined the secondary mineralogy at the termination of the experiment. Approximately 4 mol % of the protolith underwent alteration forming serpentine, accessory magnetite, chlorite, and traces of calcite and heazlewoodite. Alteration textures bear remarkable similarities to those found in partially serpentinized abyssal peridotites. Neither brucite nor talc precipitated during the experiment. Given that the starting material contained ~3.8 times more olivine than orthopyroxene on a molar basis, mass balance requires that dissolution of orthopyroxene was significantly faster than dissolution of olivine. However, the H2 release rate was not uniform, slowing from ~2 nmol H2(aq) gperidotite-1 s-1 at the beginning of the experiment to ~0.2 nmol H2(aq) gperidotite-1 s-1 at its termination. Serpentinization consumed water but did not release significant amounts of dissolved species (other than H2) suggesting that incipient hydration reactions involved a volume increase of ~40%. The reduced access of water to olivine surfaces due to filling of fractures and coating of primary minerals with alteration products led to decreased rates of serpentinization and H2 release. While this concept might seem at odds with completely serpentinized seafloor peridotites, reaction-driven fracturing offers an intriguing solution to the seemingly self-limiting nature of serpentinization. Indeed, the reacted sample revealed a

  3. White coat hypertension in NIDDM patients with and without incipient and overt diabetic nephropathy

    DEFF Research Database (Denmark)

    Nielsen, F S; Gaede, P; Vedel, P

    1997-01-01

    OBJECTIVE: Early data have suggested a high prevalence of white coat hypertension (approximately 50%) in NIDDM patients. To study this phenomenon further, we determined the prevalence of white coat hypertension in NIDDM patients with normo- or microalbuminuria or with diabetic nephropathy. RESEARCH...... DESIGN AND METHODS: Three groups of hypertensive NIDDM patients (repeated clinic blood pressure > 140/90 mmHg or antihypertensive treatment) attending the Steno Diabetes Center were investigated in a cross-sectional study. Group 1 had normoalbuminuria (a urinary albumin excretion [UAE] rate ... in normoalbuminuric NIDDM patients resembles that observed in nondiabetic subjects with essential hypertension, whereas the prevalence is significantly lower in NIDDM patients with incipient or overt diabetic nephropathy, suggesting a difference between primary and secondary hypertension....

  4. Monitoring kidney function in type 2 diabetic patients with incipient and overt diabetic nephropathy

    DEFF Research Database (Denmark)

    Rossing, Peter; Rossing, Kasper; Gaede, Peter

    2006-01-01

    -EDTA. RESEARCH DESIGN AND METHODS: We followed a cohort of 156 microalbuminuric type 2 diabetic patients for 8 years with four measurements of GFR and another cohort of 227 type 2 diabetic patients with overt diabetic nephropathy for 6.5 (range 3-17) years with seven (3-22) measurements of GFR. RESULTS...... is also significantly underestimated with both equations. This makes GFR estimations based upon these equations unacceptable for monitoring kidney function in type 2 diabetic patients with incipient and overt diabetic nephropathy.......OBJECTIVE: The purpose of this study was to assess agreement between glomerular filtration rate (GFR) and the decline in GFR estimated with the Modification of Diet in Renal Disease (MDRD) Study Group equation or the Cockcroft-Gault formula and measured by the plasma clearance of 51Cr...

  5. Incipient ferroelectricity of water molecules confined to nano-channels of beryl

    Science.gov (United States)

    Gorshunov, B. P.; Torgashev, V. I.; Zhukova, E. S.; Thomas, V. G.; Belyanchikov, M. A.; Kadlec, C.; Kadlec, F.; Savinov, M.; Ostapchuk, T.; Petzelt, J.; Prokleška, J.; Tomas, P. V.; Pestrjakov, E. V.; Fursenko, D. A.; Shakurov, G. S.; Prokhorov, A. S.; Gorelik, V. S.; Kadyrov, L. S.; Uskov, V. V.; Kremer, R. K.; Dressel, M.

    2016-09-01

    Water is characterized by large molecular electric dipole moments and strong interactions between molecules; however, hydrogen bonds screen the dipole-dipole coupling and suppress the ferroelectric order. The situation changes drastically when water is confined: in this case ordering of the molecular dipoles has been predicted, but never unambiguously detected experimentally. In the present study we place separate H2O molecules in the structural channels of a beryl single crystal so that they are located far enough to prevent hydrogen bonding, but close enough to keep the dipole-dipole interaction, resulting in incipient ferroelectricity in the water molecular subsystem. We observe a ferroelectric soft mode that causes Curie-Weiss behaviour of the static permittivity, which saturates below 10 K due to quantum fluctuations. The ferroelectricity of water molecules may play a key role in the functioning of biological systems and find applications in fuel and memory cells, light emitters and other nanoscale electronic devices.

  6. White coat hypertension in NIDDM patients with and without incipient and overt diabetic nephropathy

    DEFF Research Database (Denmark)

    Nielsen, F S; Gaede, P; Vedel, P

    1997-01-01

    in normoalbuminuric NIDDM patients resembles that observed in nondiabetic subjects with essential hypertension, whereas the prevalence is significantly lower in NIDDM patients with incipient or overt diabetic nephropathy, suggesting a difference between primary and secondary hypertension.......OBJECTIVE: Early data have suggested a high prevalence of white coat hypertension (approximately 50%) in NIDDM patients. To study this phenomenon further, we determined the prevalence of white coat hypertension in NIDDM patients with normo- or microalbuminuria or with diabetic nephropathy. RESEARCH...... DESIGN AND METHODS: Three groups of hypertensive NIDDM patients (repeated clinic blood pressure > 140/90 mmHg or antihypertensive treatment) attending the Steno Diabetes Center were investigated in a cross-sectional study. Group 1 had normoalbuminuria (a urinary albumin excretion [UAE] rate

  7. Radiographic diagnosis of incipient proximal caries: an ex-vivo study.

    Science.gov (United States)

    da Silva Neto, José Moreira; dos Santos, Rosenês Lima; Sampaio, Maria Carmeli Correia; Sampaio, Fábio Correia; Passos, Isabela Albuquerque

    2008-01-01

    The aim of this ex vivo study was to compare visual clinical and radiographic examinations to the histological analysis for proximal caries diagnosis in extracted permanent molars and premolars. The relationship between clinical aspects and carious lesions was also evaluated. Eighty-eight proximal surfaces (44 freshly extracted teeth) were longitudinally sectioned with a 370-microm diamond disk, thinned with wet silicon carbide paper and observed with a stereomicroscope at x40 magnification. Sensitivity and specificity were 65.6% and 83.3% for clinical examination and 29.7% and 95.8% for radiographic examination, respectively. Kappa values ranged from 0.64 to 0.91. The white spots corresponded to lesions restricted to enamel, while the dark spots corresponded to lesions that reached the dentinoenamel junction. In most cases, cavitation corresponded to dentin lesions. It may be concluded that interproximal radiographic examination is not a reliable method for detection of incipient proximal carious lesions.

  8. Incipient Social Groups: An Analysis via In-Vivo Behavioral Tracking.

    Directory of Open Access Journals (Sweden)

    Jamin Halberstadt

    Full Text Available Social psychology is fundamentally the study of individuals in groups, yet there remain basic unanswered questions about group formation, structure, and change. We argue that the problem is methodological. Until recently, there was no way to track who was interacting with whom with anything approximating valid resolution and scale. In the current study we describe a new method that applies recent advances in image-based tracking to study incipient group formation and evolution with experimental precision and control. In this method, which we term "in vivo behavioral tracking," we track individuals' movements with a high definition video camera mounted atop a large field laboratory. We report results of an initial study that quantifies the composition, structure, and size of the incipient groups. We also apply in-vivo spatial tracking to study participants' tendency to cooperate as a function of their embeddedness in those crowds. We find that participants form groups of seven on average, are more likely to approach others of similar attractiveness and (to a lesser extent gender, and that participants' gender and attractiveness are both associated with their proximity to the spatial center of groups (such that women and attractive individuals are more likely than men and unattractive individuals to end up in the center of their groups. Furthermore, participants' proximity to others early in the study predicted the effort they exerted in a subsequent cooperative task, suggesting that submergence in a crowd may predict social loafing. We conclude that in vivo behavioral tracking is a uniquely powerful new tool for answering longstanding, fundamental questions about group dynamics.

  9. Incipient Social Groups: An Analysis via In-Vivo Behavioral Tracking.

    Science.gov (United States)

    Halberstadt, Jamin; Jackson, Joshua Conrad; Bilkey, David; Jong, Jonathan; Whitehouse, Harvey; McNaughton, Craig; Zollmann, Stefanie

    2016-01-01

    Social psychology is fundamentally the study of individuals in groups, yet there remain basic unanswered questions about group formation, structure, and change. We argue that the problem is methodological. Until recently, there was no way to track who was interacting with whom with anything approximating valid resolution and scale. In the current study we describe a new method that applies recent advances in image-based tracking to study incipient group formation and evolution with experimental precision and control. In this method, which we term "in vivo behavioral tracking," we track individuals' movements with a high definition video camera mounted atop a large field laboratory. We report results of an initial study that quantifies the composition, structure, and size of the incipient groups. We also apply in-vivo spatial tracking to study participants' tendency to cooperate as a function of their embeddedness in those crowds. We find that participants form groups of seven on average, are more likely to approach others of similar attractiveness and (to a lesser extent) gender, and that participants' gender and attractiveness are both associated with their proximity to the spatial center of groups (such that women and attractive individuals are more likely than men and unattractive individuals to end up in the center of their groups). Furthermore, participants' proximity to others early in the study predicted the effort they exerted in a subsequent cooperative task, suggesting that submergence in a crowd may predict social loafing. We conclude that in vivo behavioral tracking is a uniquely powerful new tool for answering longstanding, fundamental questions about group dynamics.

  10. Plucking in Mixed Alluvial-Bedrock Rivers: The Incipient Motion Problem

    Science.gov (United States)

    Hurst, A. A.; Furbish, D. J.

    2015-12-01

    Bedrock river channel erosion is an important factor in the evolution of landscapes, driving the relief of mountainous drainage basins and setting the lowest erosional positions of terrestrial landscapes. The mechanics behind erosional processes (predominantly plucking and abrasion) in these rivers are only recently being explored in depth. Plucking, the fracture and extraction of jointed blocks, is observationally an order of magnitude more efficient than abrasion, but if a river cannot provide the force necessary to move the plucked block, erosion by plucking cannot proceed. Therefore, incipient motion of blocks starting at rest on a solid surface is an important factor in erosion by plucking. Calculations of forces necessary for incipient motion require values of drag coefficients, which do not exist for bedrock contact geometry. We discovered from experiments on a flume that drag coefficients (CD) are inversely proportional to aspect ratios (RA), defined as the frontal block height to width. We used the relationship with field data from plucked blocks at a stream at Montgomery Bell State Park in Burns, TN, a mixed-alluvial bedrock channel with an actively incising knick zone, to support our theory and experimental data. Sizes of plucked blocks were compared to the velocities needed to move them, and then calculations done for bankfull velocities at the stream at Montgomery Bell to determine if it could attain these velocities. It was discovered that this stream has a bankfull depth-averaged velocity of 1.26 m s-1 and is capable of moving a large range of plucked block sizes. Therefore, erosion of this particular stream is plucking-limited, not transport-limited.

  11. Improved detection of incipient anomalies via multivariate memory monitoring charts: Application to an air flow heating system

    KAUST Repository

    Harrou, Fouzi

    2016-08-11

    Detecting anomalies is important for reliable operation of several engineering systems. Multivariate statistical monitoring charts are an efficient tool for checking the quality of a process by identifying abnormalities. Principal component analysis (PCA) was shown effective in monitoring processes with highly correlated data. Traditional PCA-based methods, nevertheless, often are relatively inefficient at detecting incipient anomalies. Here, we propose a statistical approach that exploits the advantages of PCA and those of multivariate memory monitoring schemes, like the multivariate cumulative sum (MCUSUM) and multivariate exponentially weighted moving average (MEWMA) monitoring schemes to better detect incipient anomalies. Memory monitoring charts are sensitive to incipient anomalies in process mean, which significantly improve the performance of PCA method and enlarge its profitability, and to utilize these improvements in various applications. The performance of PCA-based MEWMA and MCUSUM control techniques are demonstrated and compared with traditional PCA-based monitoring methods. Using practical data gathered from a heating air-flow system, we demonstrate the greater sensitivity and efficiency of the developed method over the traditional PCA-based methods. Results indicate that the proposed techniques have potential for detecting incipient anomalies in multivariate data. © 2016 Elsevier Ltd

  12. Incipient-signature identification of mechanical anomalies in a ship-borne satellite antenna system using an ensemble multiwavelet

    International Nuclear Information System (INIS)

    He, Shuilong; Zi, Yanyang; Chen, Jinglong; Chen, Binqiang; He, Zhengjia; Zhao, Chenlu; Yuan, Jing

    2014-01-01

    The instrumented tracking and telemetry ship with a ship-borne satellite antenna (SSA) is the critical device to ensure high quality of space exploration work. To effectively detect mechanical anomalies that can lead to unexpected downtime of the SSA, an ensemble multiwavelet (EM) is presented for identifying the anomaly related incipient-signatures within the measured dynamic signals. Rather than using a predetermined basis as in a conventional multiwavelet, an EM optimizes the matching basis which satisfactorily adapts to the anomaly related incipient-signatures. The construction technique of an EM is based on the conjunction of a two-scale similarity transform (TST) and lifting scheme (LS). For the technique above, the TST improves the regularity by increasing the approximation order of multiscaling functions, while subsequently the LS enhances the smoothness and localizability via utilizing the vanishing moment of multiwavelet functions. Moreover, combining the Hilbert transform with EM decomposition, we identify the incipient-signatures induced by the mechanical anomalies from the measured dynamic signals. A numerical simulation and two successful applications of diagnosis cases (a planetary gearbox and a roller bearing) demonstrate that the proposed technique is capable of dealing with the challenging incipient-signature identification task even though spectral complexity, as well as the strong amplitude/frequency modulation effect, is present in the dynamic signals. (paper)

  13. source apportionment and distribution of polycyclic aromatic

    African Journals Online (AJOL)

    PTDFSA11_Laptop

    pyrogenic-derived from incomplete combustion of recent. (e.g., biomass .... aromatic hydrocarbons (PAHs) used as internal standards and surrogates: ..... w ood. Combustion petroleum petroleum petroleum. (a). SOURCE APPORTIONMENT AND DISTRIBUTION OF POLYCYCLIC AROMATIC HYDROCARBONS. 141 ...

  14. Geochemical Consequence of Extraction of Incipient CO2-rich melts from Earth's Deep Upper Mantle

    Science.gov (United States)

    Dasgupta, R.; Withers, A. C.; McDonough, W. F.; Hirschmann, M. M.

    2007-12-01

    The initiation of partial melting beneath mid-oceanic ridges and ocean islands likely produces incipient carbonatitic melts. These highly mobile melts generated at great depth may not only affect geophysical properties of deep upper mantle but can also influence Earth's geochemical evolution by releasing incompatible parent and/or daughter elements, heat producing elements, and volatiles. But constraints on the fractionation of the key trace elements between the peridotitic residue and carbonatitic melts are lacking at conditions of initiation of partial melting beneath ridges.Experiments at 6.6-8.6 GPa and 1265-1470 °C on carbonated peridotite doped with a blend of trace elements produced cpx + garnet + magnesite ± opx ± olivine + carbonatitic melt (cbL) similar in composition to that expected at the solidus of carbonated peridotite (Ca# = 0.52 at 6.6 GPa and 0.45 at 8.6 GPa; Na2O = ~4 wt.% at 6.6 GPa and ~2.5 wt.% at 8.6 GPa). Compared to previous studies at lower pressures (2.0-4.6 GPa), Dcpx/cbL from the present study are smaller for elements substituting into the cpx M2 site, especially trivalent cations ( DLu = 0.17, DLa = 0.006). Dcpx/cbL for U (0.001) and Th (0.002) are also noticeably lower than the previous estimates. In contrast, Dgarnet/cbL values are higher for REEs ( DLu = 4.6, DLa = 0.039) and HFSEs, U (0.023) and Th (0.017).Our estimate of Dperidotite/cbL indicates that incipient carbonatite extraction from the deep upper mantle will produce a residue with a more depleted Rb/Sr, U/Pb, Th/U, and enriched Sm/Nd, which may evolve to produce the most common of the mantle end member components, PREMA. Metasomatic implantation of deep carbonatitic melt into the lithosphere can generate a high-μ (238U/204Pb) signature, whereas mixing of carbonatite with elevated Th/U can contribute to the observed 230Th-excesses in MORBs. However, carbonatites derived by incipient melting of depleted (DMM) mantle have limited trace element enrichments, ~10-100

  15. Formyl-d aromatic aldehydes

    International Nuclear Information System (INIS)

    Chancellor, T.; Quill, M.; Bergbreiter, D.E.; Newcomb, M.

    1978-01-01

    A simple exchange reaction for preparation of aldehydes labeled with deuterium at the formyl carbon is described. It can be successfully accomplished with several aromatic aldehydes, a catalytic or stoichiometric amount of either potassium cyanide or a thiazolium salt, a weak Lewis base, and deuterium oxide as the deuterium source

  16. Converting lignin to aromatics: step by step

    NARCIS (Netherlands)

    Strassberger, Z.I.

    2014-01-01

    Lignin, the glue that holds trees together, is the most abundant natural resource of aromatics. In that respect, it is a far more advanced resource than crude oil. This is because lignin already contains the aromatic functional groups. Thus, catalytic conversion of lignin to high-value aromatics is

  17. Incipient mantle plume evolution: Constraints from ancient landscapes buried beneath the North Sea

    Science.gov (United States)

    Stucky de Quay, G.; Roberts, G. G.; Watson, J. S.; Jackson, C. A.-L.

    2017-03-01

    Geological observations that constrain the history of mantle convection are sparse despite its importance in determining vertical and horizontal plate motions, plate rheology, and magmatism. We use a suite of geological and geophysical observations from the northern North Sea to constrain evolution of the incipient Paleocene-Eocene Icelandic plume. Well data and a three-dimensional seismic survey are used to reconstruct a 58-55 Ma landscape now buried ˜1.5 km beneath the seabed in the Bressay region. Geochemical analyses of cuttings from wells that intersect the landscape indicate the presence of angiosperm debris. These observations, combined with presence of coarse clastic material, interpreted beach ridges, and a large dendritic drainage network, indicate that this landscape formed subaerially. Longitudinal profiles of paleo-rivers were extracted and inverted for an uplift rate history, indicating three distinct phases of uplift and total cumulative uplift of ˜350 m. Dinoflagellate cysts in the surrounding marine stratigraphy indicate that this terrestrial landscape formed in ˜150 km/Ma.

  18. Incipient microphase separation in short chain perfluoropolyether-block-poly(ethylene oxide) copolymers.

    Science.gov (United States)

    Chintapalli, Mahati; Timachova, Ksenia; Olson, Kevin R; Banaszak, Michał; Thelen, Jacob L; Mecham, Sue J; DeSimone, Joseph M; Balsara, Nitash P

    2017-06-07

    Incipient microphase separation is observed by wide angle X-ray scattering (WAXS) in short chain multiblock copolymers consisting of perfluoropolyether (PFPE) and poly(ethylene oxide) (PEO) segments. Two PFPE-PEO block copolymers were studied; one with dihydroxyl end groups and one with dimethyl carbonate end groups. Despite having a low degree of polymerization (N ∼ 10), these materials exhibited significant scattering intensity, due to disordered concentration fluctuations between their PFPE-rich and PEO-rich domains. The disordered scattering intensity was fit to a model based on a multicomponent random phase approximation to determine the value of the interaction parameter, χ, and the radius of gyration, R g . Over the temperature range 30-90 °C, the values of χ were determined to be very large (∼2-2.5), indicating a high degree of immiscibility between the PFPE and PEO blocks. In PFPE-PEO, due to the large electron density contrast between the fluorinated and non-fluorinated block and the high value of χ, disordered scattering was detected at intermediate scattering angles, (q ∼ 2 nm -1 ) for relatively small polymer chains. Our ability to detect concentration fluctuations was enabled by both a relatively large value of χ and significant scattering contrast.

  19. Transcriptome analysis of synaptoneurosomes identifies neuroplasticity genes overexpressed in incipient Alzheimer's disease.

    Directory of Open Access Journals (Sweden)

    Celia Williams

    Full Text Available In Alzheimer's disease (AD, early deficits in learning and memory are a consequence of synaptic modification induced by toxic beta-amyloid oligomers (oAbeta. To identify immediate molecular targets downstream of oAbeta binding, we prepared synaptoneurosomes from prefrontal cortex of control and incipient AD (IAD patients, and isolated mRNAs for comparison of gene expression. This novel approach concentrates synaptic mRNA, thereby increasing the ratio of synaptic to somal mRNA and allowing discrimination of expression changes in synaptically localized genes. In IAD patients, global measures of cognition declined with increasing levels of dimeric Abeta (dAbeta. These patients also showed increased expression of neuroplasticity related genes, many encoding 3'UTR consensus sequences that regulate translation in the synapse. An increase in mRNA encoding the GluR2 subunit of the alpha-amino-3-hydroxy-5-methyl-4-isoxazole propionic acid receptor (AMPAR was paralleled by elevated expression of the corresponding protein in IAD. These results imply a functional impact on synaptic transmission as GluR2, if inserted, maintains the receptors in a low conductance state. Some overexpressed genes may induce early deficits in cognition and others compensatory mechanisms, providing targets for intervention to moderate the response to dAbeta.

  20. Evidence of incipient speciation in Astyanax scabripinnis species complex (Teleostei: Characidae

    Directory of Open Access Journals (Sweden)

    Jonathan P. Castro

    Full Text Available Two populations of the Astyanax scabripinniscomplex, isolated by a waterfall with over 100 meters depth and inhabiting different altitudes of the same river (1850 m a.s.l. and 662 m a.s.l. were compared in reproductive data, geometric morphometry, tooth morphology, anal-fin rays counts, and karyotype, in order to test the hypothesis of speciation between the two populations. The results in the geometric morphometry analysis showed differences between the populations. Discriminant function analysis (DFA and canonical variance analysis revealed sexual dimorphism. Secondary sexual characters, such as hooks in the anal fin rays of the males are absent in the lower altitude population. Both populations had the same macro karyotype structure, except for the absence of B chromosomes in the lower altitude population. The fluorescence in situ hybridization showed differences for both markers (18S rDNA and 5S rDNA, and reproductive data suggests pre-zygotic reproductive isolation among the two populations. The data showed the absence of gene flow, indicating that an incipient speciation process has occurred, which leads the two populations to follow independent evolutionary pathways.

  1. Threshold Criteria for Incipient Grain Motion with Turbulent Fluctuations on a Horizontal Bed

    International Nuclear Information System (INIS)

    Wan, M.W.H.M.

    2015-01-01

    The effect of turbulent fluctuations on the threshold criteria for incipient grain motion over a wide range of sediment size is investigated. In this work, attention is paid to the comparison of the critical Shields parameter θ c profile obtained when the near-bed fluid forces induced sediment motion are oscillating-grid turbulence and a single idealised eddy of vortex ring. For experimental work, near-spherical monodisperse sediments were used throughout with relative densities of 1.2 and 2.5 and mean diameters d ranging between 80 and 1087 μm. The measured values of θ c on a horizontal bed α = 0 (hence denoted as θ c0 ), were compared to the θ c0 profiles obtained by grid turbulence and vortex ring experiments. Although different in magnitude, the θ c0 profiles were comparable, that is the θ c0 were seen to increase monotonically for hydraulically smooth bed forms and to be approximately constant for hydraulically rough bed forms. However the limit of hydraulically smooth region was found to vary between the oscillating-grid turbulence experiments, where wider smooth region was found when the turbulent fluctuations used to calculate θ c0 is not the near-bed velocity. (author)

  2. Advanced power system protection and incipient fault detection and protection of spaceborne power systems

    Science.gov (United States)

    Russell, B. Don

    1989-01-01

    This research concentrated on the application of advanced signal processing, expert system, and digital technologies for the detection and control of low grade, incipient faults on spaceborne power systems. The researchers have considerable experience in the application of advanced digital technologies and the protection of terrestrial power systems. This experience was used in the current contracts to develop new approaches for protecting the electrical distribution system in spaceborne applications. The project was divided into three distinct areas: (1) investigate the applicability of fault detection algorithms developed for terrestrial power systems to the detection of faults in spaceborne systems; (2) investigate the digital hardware and architectures required to monitor and control spaceborne power systems with full capability to implement new detection and diagnostic algorithms; and (3) develop a real-time expert operating system for implementing diagnostic and protection algorithms. Significant progress has been made in each of the above areas. Several terrestrial fault detection algorithms were modified to better adapt to spaceborne power system environments. Several digital architectures were developed and evaluated in light of the fault detection algorithms.

  3. On the Shape of the Crest of Short Wavelength Water Waves at Incipient Breaking

    Science.gov (United States)

    Diorio, J. D.; Liu, X.; Duncan, J. H.

    2007-11-01

    Breaking waves with wavelengths ranging from about 0.1 to 1.2 m are studied experimentally in a wind wave tank that is 11.8 m long, 1.15 m wide and 1.8 m high (1.0 m of water). The tank includes a wind tunnel with speeds up to 10 m/s and a programmable wave maker that resides at the upwind end of the tank. The shortest waves are generated by wind with speeds ranging from about 4 to 7 m/s. The longest waves are generated mechanically from focused wave packets with average frequencies ranging from 1.15 to 1.42 Hz. Waves with intermediate lengths are formed either by wind or by a nonlinear wave train with unstable sidebands generated by the wave maker. At incipient breaking, all the waves have a capillary-ripple pattern at the crest rather than a plunging jet. It is found that in spite of the wide range of wavelengths and major differences in the generation methods, the shapes of the capillary-ripple pattern are remarkably similar. Various geometrical parameters including the length of the first capillary wave and the length and thickness of the bulge that forms at the crest are extracted from the data. The variation of these parameters with gravity wavelength and slope of the front face of the wave is examined.

  4. Abnormal albuminuria and blood pressure rise in incipient diabetic nephropathy induced by exercise

    DEFF Research Database (Denmark)

    Christensen, Cramer

    1984-01-01

    The aim of the study was to evaluate the influence of light to moderate dynamic work (450 kpm/min followed by 600 kpm/min during 20 min each) on the blood pressure and renal protein handling in insulin-dependent diabetic patients with incipient nephropathy (D3) (elevated baseline albumin excretion...... but without clinical proteinuria). Fifteen male diabetic patients (D3) with a mean age of 26.5 +/- 4.8 years (SD) and a diabetes duration of 15.6 +/- 3.4 years (SD), 11 comparable diabetic patients with normal urinary albumin excretion (D2), and ten non-diabetic subjects (C) were studied. In D3 baseline....../min in D3 (193.0 mm Hg +/- 23.0) compared to D2 (170.5 +/- 17.3, 2P = 1.2%) and C (157.5 mm Hg +/- 20.9, 2P = 0.07%). Baseline albumin excretion in D3 was 82.6 micrograms/min X/ divided by 2.5 (geometric mean X/ divided by tolerance factor) and during exercise the maximal albumin excretion rose to 195...

  5. Comparison of nano-hydroxyapatite and sodium fluoride mouthrinse for remineralization of incipient carious lesions.

    Directory of Open Access Journals (Sweden)

    Roza Haghgoo

    2014-08-01

    Full Text Available Dental caries is an infectious disease that can be prevented in several ways. The aim of this study was to compare the efficacy of sodium fluoride mouthrinse and nano- hydroxyapatite (nano-HA for the remineralization of incipient caries.After obtaining different concentrations of nano-HA (0-2-5-10%, 60 sound premolars fixed in acrylic blocks were coated with nail polish except for one surface. Ten teeth (control group were stored in distilled water and the remaining 50 samples were demineralized by immersion in 13 ml of 0.1 M lactic acid and 0.2% poly acrylic acid for 48 hours. Their microhardness was then measured and compared to that of the control group. Next, the 50 test teeth were randomly divided into 5 groups of group1 (negative, group 2 (2% nano-HA, group 3 (5% nano-HA, group 4(10% nano-HA and group 5 (0.2 NAF mouthrinse. The microhardness of the teeth was measured after 12 hours of immersion in the above-mentioned solutions. Data were analyzed using repeated measures analysis of variance (ANOVA.Microhardness of all samples decreased significantly after immersion in the demineralization solution and increased following immersion in nano-HA and NAF mouthrinses; however, this increase was not statistically significant (P=0.711.Nano-HA and NAF mouthrinses can greatly enhance remineralization and increase tooth microhardness.

  6. Incipient Fault Detection and Isolation of Field Devices in Nuclear Power Systems Using Principal Component Analysis

    International Nuclear Information System (INIS)

    Kaistha, Nitin; Upadhyaya, Belle R.

    2001-01-01

    An integrated method for the detection and isolation of incipient faults in common field devices, such as sensors and actuators, using plant operational data is presented. The approach is based on the premise that data for normal operation lie on a surface and abnormal situations lead to deviations from the surface in a particular way. Statistically significant deviations from the surface result in the detection of faults, and the characteristic directions of deviations are used for isolation of one or more faults from the set of typical faults. Principal component analysis (PCA), a multivariate data-driven technique, is used to capture the relationships in the data and fit a hyperplane to the data. The fault direction for each of the scenarios is obtained using the singular value decomposition on the state and control function prediction errors, and fault isolation is then accomplished from projections on the fault directions. This approach is demonstrated for a simulated pressurized water reactor steam generator system and for a laboratory process control system under single device fault conditions. Enhanced fault isolation capability is also illustrated by incorporating realistic nonlinear terms in the PCA data matrix

  7. Alkylation of organic aromatic compounds

    Science.gov (United States)

    Smith, L.A. Jr.

    1989-07-18

    Aromatic compounds are alkylated in a catalytic distillation, wherein the catalyst structure also serves as a distillation component by contacting the aromatic compound with a C[sub 2] to C[sub 10] olefin in the catalyst bed under 0.25 to 50 atmospheres of pressure and at temperatures in the range of 80 C to 500 C, using as the catalyst a mole sieve characterized as acidic or an acidic cation exchange resin. For example, ethyl benzene is produced by feeding ethylene below the catalyst bed while benzene is conveniently added through the reflux in molar excess to that required to react with ethylene, thereby reacting substantially all of the ethylene and recovering benzene as the principal overhead and ethyl benzene in the bottoms. 1 fig.

  8. Alkylation of organic aromatic compounds

    Science.gov (United States)

    Smith, Jr., Lawrence A.

    1989-01-01

    Aromatic compounds are alkylated in a catalytic distillation, wherein the catalyst structure also serves as a distillation component by contacting the aromatic compound with a C.sub.2 to C.sub.10 olefin in the catalyst bed under 0.25 to 50 atmospheres of pressure and at temperatures in the range of 80.degree. C. to 500.degree. C., using as the catalyst a mole sieve characterized as acidic or an acidic cation exchange resin. For example, ethyl benzene is produced by feeding ethylene below the catalyst bed while benzene is conveniently added through the reflux in molar excess to that required to react with ethylene, thereby reacting substantially all of the ethylene and recovering benzene as the principal overhead and ethyl benzene in the bottoms.

  9. The direct aromatization of methane

    Energy Technology Data Exchange (ETDEWEB)

    Marcelin, G.; Oukaci, R.; Migone, R.A.; Kazi, A.M. [Altamira Instruments, Pittsburgh, PA (United States)

    1995-12-31

    The thermal decomposition of methane shows significant potential as a process for the production of higher unsaturated and aromatic hydrocarbons when the extent of the reaction is limited. Thermodynamic calculations have shown that when the reaction is limited to the formation of C{sub 2} to C{sub 10} products, yields of aromatics can exceed 40% at temperatures of 1200{degrees}C. Preliminary experiments have shown that when the reaction is limited to the formation of C{sub 2} to C{sub 10} products, yields of aromatics can exceed 40% at temperatures of 1200{degrees}C. Preliminary experiments have shown that cooling the product and reacting gases as the reaction proceeds can significantly reduce or eliminate the formation of solid carbon and heavier (C{sub 10+}) materials. Much work remains to be done in optimizing the quenching process and this is one of the goals of this program. Means to lower the temperature of the reaction are being studied as this result in a more feasible commercial process due to savings realized in energy and material of construction costs. The use of free-radical generators and catalysts will be investigated as a means of lowering the reaction temperature thus allowing faster quenching. It is highly likely that such studies will lead to a successful direct methane to higher hydrocarbon process.

  10. Dehalogenation of halogenated aromatic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Griller, D.; Hawari, J.A.; McPhee, D.J.

    1992-03-03

    A process is disclosed for dehalogenating aromatic halogenated compounds, comprising reacting an alkali metal with the halogenated aromatic material in the presence of a liquid hydrosiloxane until substantially all of the halogen has reacted, leaving the aromatic moiety in non-halogenated form. Preferably a non-halogenated non-aqueous polar solvent or diluent is present during the reaction. The excess alkali metal can be reacted with added termination agent, and excess hydrosiloxane can be precipitated and the solids separated. According to a further aspect of the invention, a kit is provided for carrying out the above dehalogenation process. The kit comprises a container containing alkali metal, a container containing liquid hydrosiloxane, or one container containing both the alkali metal and the hydrosiloxane. The starting material to be dehalogenated, in most applications of the process, will be polychlorinated biphenyls alone or as mixtures with various oils such as transformer oils. The alkali metal may be Li, Na, or K, and the hydrosiloxane should be a liquid miscible with the starting material, preferably a polyorganohydrosiloxane of relatively low molecular weight. Experiments are described to illustrate the process of the invention. It is shown that the process of the invention provides significantly improved dehalogenations at ambient temperatures and may be used for destruction of polychlorinated biphenyls to the point where they can no longer be detected by gas chromatography.

  11. Stress intensity factor at the tip of cladding incipient crack in RIA-simulating experiments for high-burnup PWR fuels

    International Nuclear Information System (INIS)

    Udagawa, Yutaka; Suzuki, Motoe; Sugiyama, Tomoyuki; Fuketa, Toyoshi

    2009-01-01

    RIA-simulating experiments for high-burnup PWR fuels have been performed in the NSRR, and the stress intensity factor K 1 at the tip of cladding incipient crack has been evaluated in order to investigate its validity as a PCMI failure threshold under RIA conditions. An incipient crack depth was determined by observation of metallographs. The maximum hydride-rim thickness in the cladding of the test fuel rod was regarded as the incipient crack depth in each test case. Hoop stress in the cladding periphery during the pulse power transient was calculated by the RANNS code. K 1 was calculated based on crack depth and hoop stress. According to the RANNS calculation, PCMI failure cases can be divided into two groups: failure in the elastic phase and failure in the plastic phase. In the former case, elastic deformation was predominant around the incipient crack at failure time. K 1 is available only in this case. In the latter, plastic deformation was predominant around the incipient crack at failure time. Failure in the elastic phase never occurred when K 1 was less than 17 MPa m 1/2 . For failure in the plastic phase, the plastic hoop strain of the cladding periphery at failure time clearly showed a tendency to decrease with incipient crack depth. The combination of K 1 , for failure in the elastic phase, and plastic hoop strain at failure, for failure in the plastic phase, can be an effective index of PCMI failure under RIA conditions. (author)

  12. Kullback-Leibler distance-based enhanced detection of incipient anomalies

    KAUST Repository

    Harrou, Fouzi

    2016-09-09

    Accurate and effective anomaly detection and diagnosis of modern engineering systems by monitoring processes ensure reliability and safety of a product while maintaining desired quality. In this paper, an innovative method based on Kullback-Leibler divergence for detecting incipient anomalies in highly correlated multivariate data is presented. We use a partial least square (PLS) method as a modeling framework and a symmetrized Kullback-Leibler distance (KLD) as an anomaly indicator, where it is used to quantify the dissimilarity between current PLS-based residual and reference probability distributions obtained using fault-free data. Furthermore, this paper reports the development of two monitoring charts based on the KLD. The first approach is a KLD-Shewhart chart, where the Shewhart monitoring chart with a three sigma rule is used to monitor the KLD of the response variables residuals from the PLS model. The second approach integrates the KLD statistic into the exponentially weighted moving average monitoring chart. The performance of the PLS-based KLD anomaly-detection methods is illustrated and compared to that of conventional PLS-based anomaly detection methods. Using synthetic data and simulated distillation column data, we demonstrate the greater sensitivity and effectiveness of the developed method over the conventional PLS-based methods, especially when data are highly correlated and small anomalies are of interest. Results indicate that the proposed chart is a very promising KLD-based method because KLD-based charts are, in practice, designed to detect small shifts in process parameters. © 2016 Elsevier Ltd

  13. Incipiently drowned platform deposit in cyclic Ordovician shelf sequence: Lower Ordovician Chepultepec Formation, Virginia

    Energy Technology Data Exchange (ETDEWEB)

    Bova, J.A.; Read, J.F.

    1983-03-01

    The Chepultepec interval, 145 to 260 m (476 to 853 ft) thick, in Virginia contains the Lower Member up to 150 m (492 ft) thick, and the Upper Member, up to 85 m (279 ft) thick, of peritidal cyclic limestone and dolomite, and a Middle Member, up to 110 m (360 ft) thick, of subtidal limestone and bioherms, passing northwestward into cyclic facies. Calculated long term subsidence rates were 4 to 5 cm/1000 yr (mature passive margin rates), shelf gradients were 6 cm/km, and average duration of cycles was 140,00 years. Peritidal cyclic sequences are upward shallowing sequences of pellet-skeletal limestone, thrombolites, rippled calcisiltites and intraclast grainstone, and laminite caps. They formed by rapid transgression with apparent submergence increments averaging approximately 2 m (6.5 ft) in Lower Member and 3.5 m (11.4 ft), Upper Member. Deposition during Middle Member time was dominated by skeletal limestone-mudstone, calcisiltite with storm generated fining-upward sequences, and burrow-mixed units that were formed near fair-weather wave base, along with thrombolite bioherms. Locally, there are upward shallowing sequences, of basal wackestone/mudstone to calcisiltite to bioherm complexes (locally with erosional scalloped tops). Following each submergence, carbonate sedimentation was able to build to sea level prior to renewed submergence. Large submergence events caused tidal flats to be shifted far to the west, and they were unable to prograde out onto the open shelf because of insufficient time before subsidence was renewed, and because the open shelf setting inhibited tidal flat deposition. The Middle Member represents an incipiently drowned sequence that developed by repeated submergence events.

  14. Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients

    Science.gov (United States)

    Tuttle, William D.; Thorington, Rebecca L.; Viehland, Larry A.; Breckenridge, W. H.; Wright, Timothy G.

    2018-03-01

    Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C+, with a single rare gas atom, RG (RG = Ne-Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy was counterpoise corrected and extrapolated to the basis set limit. The lowest C+(2P) electronic term of the carbon cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2Π and 2Σ+. Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. In doing this, anomalously large spin-orbit splittings for RG = Ar-Xe were found, and this was investigated using multi-reference configuration interaction calculations. The latter indicated a small amount of RG → C+ electron transfer and this was used to rationalize the observations. This is taken as evidence of an incipient chemical interaction, which was also examined via contour plots, Birge-Sponer plots and various population analyses across the C+-RG series (RG = He-Xe), with the latter showing unexpected results. Trends in several spectroscopic parameters were examined as a function of the increasing atomic number of the RG atom. Finally, each set of RCCSD(T) potentials was employed, including spin-orbit coupling to calculate the transport coefficients for C+ in RG, and the results were compared with the limited available data. This article is part of the theme issue `Modern theoretical chemistry'.

  15. Incipient balancing selection through adaptive loss of aquaporins in natural Saccharomyces cerevisiae populations.

    Science.gov (United States)

    Will, Jessica L; Kim, Hyun Seok; Clarke, Jessica; Painter, John C; Fay, Justin C; Gasch, Audrey P

    2010-04-01

    A major goal in evolutionary biology is to understand how adaptive evolution has influenced natural variation, but identifying loci subject to positive selection has been a challenge. Here we present the adaptive loss of a pair of paralogous genes in specific Saccharomyces cerevisiae subpopulations. We mapped natural variation in freeze-thaw tolerance to two water transporters, AQY1 and AQY2, previously implicated in freeze-thaw survival. However, whereas freeze-thaw-tolerant strains harbor functional aquaporin genes, the set of sensitive strains lost aquaporin function at least 6 independent times. Several genomic signatures at AQY1 and/or AQY2 reveal low variation surrounding these loci within strains of the same haplotype, but high variation between strain groups. This is consistent with recent adaptive loss of aquaporins in subgroups of strains, leading to incipient balancing selection. We show that, although aquaporins are critical for surviving freeze-thaw stress, loss of both genes provides a major fitness advantage on high-sugar substrates common to many strains' natural niche. Strikingly, strains with non-functional alleles have also lost the ancestral requirement for aquaporins during spore formation. Thus, the antagonistic effect of aquaporin function-providing an advantage in freeze-thaw tolerance but a fitness defect for growth in high-sugar environments-contributes to the maintenance of both functional and nonfunctional alleles in S. cerevisiae. This work also shows that gene loss through multiple missense and nonsense mutations, hallmarks of pseudogenization presumed to emerge after loss of constraint, can arise through positive selection.

  16. Interactions of C+(2 PJ ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients.

    Science.gov (United States)

    Tuttle, William D; Thorington, Rebecca L; Viehland, Larry A; Breckenridge, W H; Wright, Timothy G

    2018-03-13

    Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C + , with a single rare gas atom, RG (RG = Ne-Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy was counterpoise corrected and extrapolated to the basis set limit. The lowest C + ( 2 P ) electronic term of the carbon cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2 Π and 2 Σ + Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. In doing this, anomalously large spin-orbit splittings for RG = Ar-Xe were found, and this was investigated using multi-reference configuration interaction calculations. The latter indicated a small amount of RG → C + electron transfer and this was used to rationalize the observations. This is taken as evidence of an incipient chemical interaction, which was also examined via contour plots, Birge-Sponer plots and various population analyses across the C + -RG series (RG = He-Xe), with the latter showing unexpected results. Trends in several spectroscopic parameters were examined as a function of the increasing atomic number of the RG atom. Finally, each set of RCCSD(T) potentials was employed, including spin-orbit coupling to calculate the transport coefficients for C + in RG, and the results were compared with the limited available data.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

  17. Persistently elevated right ventricular index of myocardial performance in preterm infants with incipient bronchopulmonary dysplasia.

    Directory of Open Access Journals (Sweden)

    Christoph Czernik

    Full Text Available OBJECTIVES: Elevated pulmonary vascular resistance occurs during the first days after birth in all newborn infants and persists in infants at risk for bronchopulmonary dysplasia (BPD. It is difficult to measure in a non-invasive fashion. We assessed the usefulness of the right ventricular index of myocardial performance (RIMP to estimate pulmonary vascular resistance in very low birth weight infants. STUDY DESIGN: Prospective echocardiography on day of life (DOL 2, 7, 14, and 28 in 121 preterm infants (median [quartiles] gestational age 28 [26]-[29] weeks, birth weight 998 [743-1225] g of whom 36 developed BPD (oxygen supplementation at 36 postmenstrual weeks. RESULTS: RIMP derived by conventional pulsed Doppler technique was unrelated to heart rate or mean blood pressure. RIMP on DOL 2 was similar in infants who subsequently did (0.39 [0.33-0.55] and did not develop BPD (0.39 [0.28-0.51], p = 0.467. RIMP declined steadily in non-BPD infants but not in BPD infants (DOL 7: 0.31[0.22-0.39] vs. 0.35[0.29-0.48], p = 0.014; DOL 14: 0.23[0.17-0.30] vs. 0.35[0.25-0.43], p<0.001; DOL 28: 0.21[0.15-0.28] vs. 0.31 [0.21-0.35], p = 0.015. CONCLUSIONS: In preterm infants, a decline in RIMP after birth was not observed in those with incipient BPD. The pattern of RIMP measured in preterm infants is commensurate with that of pulmonary vascular resistance.

  18. History of the incipient Icelandic plume: Observations from ancient buried landscapes

    Science.gov (United States)

    Stucky de Quay, Gaia; Roberts, Gareth G.; Watson, Jonathan S.; Jackson, Christopher A.-L.

    2017-04-01

    Ancient buried terrestrial landscapes contain records of vertical motions which can be used to probe histories of geodynamical processes. In the North Atlantic Ocean, sedimentary basins contain excellent evidence that the continental shelf experienced staged subaerial exposure. For example, now buried landscapes were uplifted, rapidly eroded, and drowned close to the Paleocene-Eocene boundary. We use commercial wells and three-dimensional seismic data to reconstruct a 57-55 Ma landscape now buried 1.5 km beneath the seabed in the Bressay area of the northern North Sea. Geochemical analyses of organic matter from core samples intersecting the erosional landscape indicate the presence of angiosperm (flowering plant) debris. Combined with the presence of coarse clastic material, mapped beach ridges, and dendritic drainage patterns, these observations indicate that this landscape was of terrestrial origin. Longitudinal profiles of ancient rivers were extracted and inverted for an uplift rate history. The best-fitting uplift rate history has three phases and total cumulative uplift of 350 m. Biostratigraphic data from surrounding marine stratigraphy indicate that this landscape formed within 1-1.5 Ma. This uplift history is similar to that of a slightly older buried landscape in the Faeroe-Shetland basin 400 km to the west. These records of vertical motion can explained by pulses of anomalously hot asthenosphere spreading out from the incipient Icelandic plume. Using simple isostatic calculations we estimate that the maximum thermal anomaly beneath Bressay was 50˚. Our observations suggest that a thermal anomaly departed the Icelandic plume as early as 58.5 Ma and had highest average temperatures at 55.6 Ma.

  19. Fluid flow and mud volcanism in the Eastern Mediterranean incipient collision zones

    Science.gov (United States)

    Zitter, T. A. C.; Woodside, J. M.; Mascle, J.

    2003-04-01

    Fluid venting activity, either coupled with mud volcanism or along deep active faults or both, has been investigated in the Eastern Mediterranean Sea, mainly in two areas associated with the incipient collision process between Africa and Eurasia. Mud volcanoes are abundant on the crestal part of the Mediterranean Ridge accretionary prism, in association with thrusts, back-thrusts and transcurrent features. They are also found in the Anaximander Mountains/Florence Rise area, to the west of Cyprus, where a wrench system accommodates the pre-collisional deformation. Combined swath multibeam bathymetry and imagery, seismic profiling (ANAXIPROBE survey, 1995 and PRISMED II survey, 1998) and O.R.E.Tech sidescan sonar data (MEDINETH survey, 1999) indicate the genetic relationship between mud volcanoes and tectonics, particularly potential influence of strike-slip faulting. The in situ observations of mud volcanoes (MEDINAUT survey, 1998) have revealed common characteristics at cold seeps, such as carbonate crust constructions and specific chemosynthetic-based fauna. Ground-truth of the sonar data shows that the geophysical signature of mud volcanoes may be related to spatial and temporal evolution of mud volcanism activity, because the seafloor characteristics (surface of the mud flows, distribution and nature of the crusts) and the degree of colonization by benthic fauna vary with the intensity and age of the fluid seepage. Moreover, clay mineralogy studies on the mud matrix samples give insights into the depositional environment, age, and depth of the lithological unit from which the mud breccia is extruded. The shallow signature of the mud reservoir tends to indicate that the overpressured fluids originate from deeper strata than the solid phase of the expelled material.

  20. Spectroscopic Diagnosis of Excited-State Aromaticity: Capturing Electronic Structures and Conformations upon Aromaticity Reversal.

    Science.gov (United States)

    Oh, Juwon; Sung, Young Mo; Hong, Yongseok; Kim, Dongho

    2018-03-06

    Aromaticity, the special energetic stability derived from cyclic [4 n + 2]π-conjugated electronic structures, has been the topic of intense interest in chemistry because it plays a critical role in rationalizing molecular stability, reactivity, and physical/chemical properties. Recently, the pioneering work by Colin Baird on aromaticity reversal, postulating that aromatic (antiaromatic) character in the ground state reverses to antiaromatic (aromatic) character in the lowest excited triplet state, has attracted much scientific attention. The completely reversed aromaticity in the excited state provides direct insight into understanding the photophysical/chemical properties of photoactive materials. In turn, the application of aromatic molecules to photoactive materials has led to numerous studies revealing this aromaticity reversal. However, most studies of excited-state aromaticity have been based on the theoretical point of view. The experimental evaluation of aromaticity in the excited state is still challenging and strenuous because the assessment of (anti)aromaticity with conventional magnetic, energetic, and geometric indices is difficult in the excited state, which practically restricts the extension and application of the concept of excited-state aromaticity. Time-resolved optical spectroscopies can provide a new and alternative avenue to evaluate excited-state aromaticity experimentally while observing changes in the molecular features in the excited states. Time-resolved optical spectroscopies take advantage of ultrafast laser pulses to achieve high time resolution, making them suitable for monitoring ultrafast changes in the excited states of molecular systems. This can provide valuable information for understanding the aromaticity reversal. This Account presents recent breakthroughs in the experimental assessment of excited-state aromaticity and the verification of aromaticity reversal with time-resolved optical spectroscopic measurements. To

  1. Noncomparative scaling of aromaticity through electron itinerancy

    International Nuclear Information System (INIS)

    Paul, Satadal; Goswami, Tamal; Misra, Anirban

    2015-01-01

    Aromaticity is a multidimensional concept and not a directly observable. These facts have always stood in the way of developing an appropriate theoretical framework for scaling of aromaticity. In the present work, a quantitative account of aromaticity is developed on the basis of cyclic delocalization of π-electrons, which is the phenomenon leading to unique features of aromatic molecules. The stabilization in molecular energy, caused by delocalization of π-electrons is obtained as a second order perturbation energy for archetypal aromatic systems. The final expression parameterizes the aromatic stabilization energy in terms of atom to atom charge transfer integral, onsite repulsion energy and the population of spin orbitals at each site in the delocalized π-electrons. An appropriate computational platform is framed to compute each and individual parameter in the derived equation. The numerical values of aromatic stabilization energies obtained for various aromatic molecules are found to be in close agreement with available theoretical and experimental reports. Thus the reliable estimate of aromaticity through the proposed formalism renders it as a useful tool for the direct assessment of aromaticity, which has been a long standing problem in chemistry

  2. Aromaticity of distorted benzene rings: exploring the validity of different indicators of aromaticity.

    Science.gov (United States)

    Feixas, Ferran; Matito, Eduard; Poater, Jordi; Solà, Miquel

    2007-05-24

    The effect of three in-plane (bond length alternation, bond length elongation, and clamping) and three out-of-plane deformations (boatlike, chairlike, and pyramidalization) on the aromaticity of the benzene molecule has been analyzed employing seven widely used indicators of aromaticity. It is shown that only the aromatic fluctuation index (FLU) is able to indicate the expected loss of aromaticity because of distortion from the equilibrium geometry in all deformations analyzed. As FLU has been shown previously to fail in other particular situations, we conclude that there is not yet a single indicator of aromaticity that works properly for all cases. Therefore, to reach safer conclusions, aromaticity analyses should be carried out employing a set of aromaticity descriptors on the basis of different physical manifestations of aromaticity.

  3. AROMATIC AND POLYCYCLIC AROMATIC HYDROCARBON FORMATION IN A LAMINAR PREMIXED N-BUTANE FLAME. (R825412)

    Science.gov (United States)

    AbstractExperimental and detailed chemical kinetic modeling work has been performed to investigate aromatic and polycyclic aromatic hydrocarbon (PAH) formation pathways in a premixed, rich, sooting, n-butane¯oxygen¯argon burner s...

  4. Substrate specific hydrolysis of aromatic and aromatic-aliphatic esters in orchid tissue cultures

    Directory of Open Access Journals (Sweden)

    Agnieszka Mironowicz

    2014-01-01

    Full Text Available We found that tissue cultures of higher plants were able, similarly as microorganisms, to transform low-molecular-weight chemical compounds. In tissue cultures of orchids (Cymbidium 'Saint Pierre' and Dendrobium phalaenopsis acetates of phenols and aromatic-aliphatic alcohols were hydrolyzed, whereas methyl esters of aromatic and aromatic-aliphatic acids did not undergo this reaction. Acetates of racemic aromatic-aliphatic alcohols were hydrolyzed with distinct enantiospecificity.

  5. Quantum transport through aromatic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Ojeda, J. H., E-mail: judith.ojeda@uptc.edu.co [Instituto de Alta investigación, Universidad de Tarapaca, Casilla 7D Arica (Chile); Grupo de Física de Materiales, Escuela de Física, Universidad Pedagógica y Tecnológica de Colombia, Tunja (Colombia); Rey-González, R. R. [Departamento de Física, Universidad Nacional de Colombia, Bogotá D. C. (Colombia); Laroze, D. [Instituto de Alta investigación, Universidad de Tarapaca, Casilla 7D Arica (Chile)

    2013-12-07

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

  6. Population structure of guppies in north-eastern Venezuela, the area of putative incipient speciation.

    Science.gov (United States)

    Herdegen, Magdalena; Alexander, Heather J; Babik, Wiesław; Mavárez, Jesús; Breden, Felix; Radwan, Jacek

    2014-02-17

    Geographic barriers to gene flow and divergence among populations in sexual traits are two important causes of genetic isolation which may lead to speciation. Genetic isolation may be facilitated if these two mechanisms act synergistically. The guppy from the Cumaná region (within the Cariaco drainage) of eastern Venezuela has been previously described as a case of incipient speciation driven by sexual selection, significantly differentiated in sexual colouration and body shape from the common guppy, Poecilia reticulata. The latter occurs widely in northern Venezuela, including the south-eastern side of Cordillera de la Costa, where it inhabits streams belonging to the San Juan drainage. Here, we present molecular and morphological analyses of differentiation among guppy populations in the Cariaco and San Juan drainages. Our analyses are based on a 953 bp long mtDNA fragment, a set of 15 microsatellites (519 fish from 20 populations), and four phenotypic traits. Both microsatellite and mtDNA data showed that guppies inhabiting the two drainages are characterised by a significant genetic differentiation, but a higher proportion of the genetic variance was distributed among populations within regions. Most guppies in the Cariaco drainage had mtDNA from a distinct lineage, but we also found evidence for widespread introgression of mtDNA from the San Juan drainage into the Cariaco drainage. Phenotypically, populations in the two regions differed significantly only in the number of black crescents. Phenotypic clustering did not support existence of two distinct groupings, but indicated a degree of distinctiveness of Central Cumaná (CC) population. However, CC population showed little differentiation at the neutral markers from the proximate populations within the Cariaco drainage. Our findings are consistent with only partial genetic isolation between the two geographic regions and indicate that the geographic barrier of Cordillera de la Costa has not played an

  7. Petrogenesis of incipient charnockite in the Ikalamavony sub-domain, south-central Madagascar: New insights from phase equilibrium modeling

    Science.gov (United States)

    Endo, Takahiro; Tsunogae, Toshiaki; Santosh, M.; Shaji, E.; Rambeloson, Roger A.

    2017-06-01

    Incipient charnockites representing granulite formation on a mesoscopic scale occur in the Ambodin Ifandana area of Ikalamavony sub-domain in south-central Madagascar. Here we report new petrological data from these rocks, and discuss the process of granulite formation on the basis of petrography, mineral equilibrium modeling, and fluid inclusion studies. The incipient charnockites occur as brownish patches, lenses, and layers characterized by an assemblage of biotite + orthopyroxene + K-feldspar + plagioclase + quartz + magnetite + ilmenite within host orthopyroxene-free biotite gneiss with an assemblage of biotite + K-feldspar + plagioclase + quartz + magnetite + ilmenite. Lenses and layers of calc-silicate rock (clinopyroxene + garnet + plagioclase + quartz + titanite + calcite) are typically associated with the charnockite. Coarse-grained charnockite occurs along the contact between the layered charnockite and calc-silicate rock. The application of mineral equilibrium modeling on the mineral assemblages in charnockite and biotite gneiss employing the NCKFMASHTO system as well as fluid inclusion study on coarse-grained charnockite defines a P-T range of 8.5-10.5 kbar and 880-900 °C, which is nearly consistent with the inferred P-T condition of the Ikalamavony sub-domain (8.0-10.5 kbar and 820-880 °C). The result of T versus H2O activity (a(H2O)) modeling demonstrates that orthopyroxene-bearing assemblage in charnockite is stable under relatively low a(H2O) condition of 0.42-0.43, which is consistent with the popular models of incipient-charnockite formation related to the lowering of water activity and stabilization of orthopyroxene through dehydration of biotite. The occurrence of calc-silicate rocks adjacent to the charnockite suggests that the CO2-bearing fluid that caused dehydration and incipient-charnockite formation might have been derived through decarbonation of calc-silicate rocks during the initial stage of decompression slightly after the peak

  8. Birds and polycyclic aromatic hydrocarbons

    Science.gov (United States)

    Albers, P.H.

    2006-01-01

    Polycyclic aromatic hydrocarbons (PAH) are present throughout the global environment and are produced naturally and by activities of humans. Effects of PAH on birds have been determined by studies employing egg injection, egg immersion, egg shell application, single and multiple oral doses, subcutaneous injection, and chemical analysis of field-collected eggs and tissue. The four-to six-ring aromatic compounds are the most toxic to embryos, young birds, and adult birds. For embryos, effects include death, developmental abnormalities, and a variety of cellular and biochemical responses. For adult and young birds, effects include reduced egg production and hatching, increased clutch or brood abandonment, reduced growth, increased organweights, and a variety of biochemical responses. Trophic level accumulation is unlikely. Environmental exposure to PAH in areas of high human population or habitats affected by recent petroleum spills might be sufficient to adversely affect reproduction. Evidence of long-term effects of elevated concentrations of environmental PAH on bird populations is very limited and the mechanisms of effect are unclear.

  9. Theoretical studies of the structures and local aromaticity of conjugated polycyclic hydrocarbons using three aromatic indices

    Science.gov (United States)

    Sakai, Shogo; Kita, Yuki

    2013-07-01

    The structures and local aromaticity of some conjugated polycyclic hydrocarbons (from the butadienoid, acene, and phenylene series) are studied using ab initio MO and density functional methods. The aromaticities of the molecules are estimated using three indices: the nucleus-independent chemical shift (NICS), the harmonic oscillator model of aromaticity (HOMA), and the index of deviation from aromaticity (IDA). Assessment of the relationships between the structures and the aromatic indices shows that the IDA values correspond best to the characteristics of the conjugated polycyclic hydrocarbon structures.

  10. Composition and source diagnostics of polycyclic aromatic ...

    African Journals Online (AJOL)

    Composition and source diagnostics of polycyclic aromatic hydrocarbons in sediments from Elelenwo Creek, southern Nigeria. I Agbozu, K Opuene, O Benson. Abstract. The survey of polycyclic aromatic hydrocarbons (PAHs) and their relation to potential pollution sources was carried out in sediments from Elelenwo Creek, ...

  11. Aromatic saturation of distillates. An overview

    International Nuclear Information System (INIS)

    Cooper, Barry H.; Donnis, Bjoern B.L.

    1996-01-01

    The saturation of aromatic compounds in distillate fractions and in particular in diesel fuel has received considerable attention in recent years. A high aromatic content is associated with poor fuel quality, giving a low cetane number in diesel fuel and a high smoke point in jet fuel. There is also evidence that particulate emissions in diesel exhaust gases correlate with the aromatic content of the fuel. New legislation has been introduced to limit aromatics in diesel fuel and this has led to new catalyst and process developments for aromatic saturation. This paper gives an overview of these developments. The types of aromatic compounds found in distillate streams are described, and the kinetics of both single (model) compounds and groups of compounds as found in industrial feedstocks are discussed. Both supported metal sulfide and supported noble metal catalysts are used industrially and the paper outlines the role of the active species in these catalysts and compares reaction conditions used for each. The tolerance of different catalyst systems towards sulfur and nitrogen in the feed is dealt with in some detail. Commercial processes employ either single- or dual-stage catalyst systems depending on the nature of the aromatic saturation catalyst. The paper considers the merits of different process configurations. The paper concludes with a brief survey of possible future applications for distillate aromatic saturation catalysts

  12. Quantifying aromaticity with electron delocalisation measures.

    Science.gov (United States)

    Feixas, Ferran; Matito, Eduard; Poater, Jordi; Solà, Miquel

    2015-09-21

    Aromaticity cannot be measured directly by any physical or chemical experiment because it is not a well-defined magnitude. Its quantification is done indirectly from the measure of different properties that are usually found in aromatic compounds such as bond length equalisation, energetic stabilisation, and particular magnetic behaviour associated with induced ring currents. These properties have been used to set up the myriad of structural-, energetic-, and magnetic-based indices of aromaticity known to date. The cyclic delocalisation of mobile electrons in two or three dimensions is probably one of the key aspects that characterise aromatic compounds. However, it has not been until the last decade that electron delocalisation measures have been widely employed to quantify aromaticity. Some of these new indicators of aromaticity such as the PDI, FLU, ING, and INB were defined in our group. In this paper, we review the different existing descriptors of aromaticity that are based on electron delocalisation properties, we compare their performance with indices based on other properties, and we summarise a number of applications of electronic-based indices for the analysis of aromaticity in interesting chemical problems.

  13. Efficacy of 1.23% APF gel applications on incipient carious lesions: a double-blind randomized clinical trial

    Directory of Open Access Journals (Sweden)

    Maria Laura Menezes Bonow

    2013-06-01

    Full Text Available The aim of this double-blind randomized clinical trial was to evaluate the efficacy of 1.23% APF gel application on the arrest of active incipient carious lesions in children. Sixty 7- to 12-year-old children, with active incipient lesions were included in the study. Children were divided randomly into 2 groups: 1.23% APF gel and placebo gel applications. Each group received 8 weekly applications of treatment. The lesions were re-evaluated at the 4th and 8th appointments. Poisson regression analysis was used to estimate relative risks of the presence of active white spot lesions. Groups showed similar results (PR = 1.67; CI 95% 0.69–3.98. The persistence of at least 1 active lesion was associated with a higher number of lesions in the baseline (PR = 2.67; CI 95% 1.19–6.03, but not with sugar intake (PR = 1.06; CI 95% 0.56–2.86 and previous exposure to fluoride dentifrice (PR = 1.26; CI 95% 0.49–2.29. The trial demonstrates the equivalence of the treatments. The use of the APF gel showed no additional benefits in this sample of children exposed to fluoridated water and dentifrice. The professional dental plaque removal in both groups may also account for the resulting equivalence of the treatments.

  14. Aromatic claw: A new fold with high aromatic content that evades structural prediction: Aromatic Claw

    Energy Technology Data Exchange (ETDEWEB)

    Sachleben, Joseph R. [Biomolecular NMR Core Facility, University of Chicago, Chicago Illinois; Adhikari, Aashish N. [Department of Chemistry, University of Chicago, Chicago Illinois; Gawlak, Grzegorz [Department of Biochemistry and Molecular Biology, University of Chicago, Chicago Illinois; Hoey, Robert J. [Department of Biochemistry and Molecular Biology, University of Chicago, Chicago Illinois; Liu, Gaohua [Northeast Structural Genomics Consortium (NESG), Department of Molecular Biology and Biochemistry, School of Arts and Sciences, and Department of Biochemistry and Molecular Biology, Robert Wood Johnson Medical School, and Center for Advanced Biotechnology and Medicine, Rutgers, The State University of New Jersey, Piscataway New Jersey; Joachimiak, Andrzej [Department of Biochemistry and Molecular Biology, University of Chicago, Chicago Illinois; Biological Sciences Division, Argonne National Laboratory, Argonne Illinois; Montelione, Gaetano T. [Northeast Structural Genomics Consortium (NESG), Department of Molecular Biology and Biochemistry, School of Arts and Sciences, and Department of Biochemistry and Molecular Biology, Robert Wood Johnson Medical School, and Center for Advanced Biotechnology and Medicine, Rutgers, The State University of New Jersey, Piscataway New Jersey; Sosnick, Tobin R. [Department of Biochemistry and Molecular Biology, University of Chicago, Chicago Illinois; Koide, Shohei [Department of Biochemistry and Molecular Biology, University of Chicago, Chicago Illinois; Department of Biochemistry and Molecular Pharmacology and the Perlmutter Cancer Center, New York University School of Medicine, New York New York

    2016-11-10

    We determined the NMR structure of a highly aromatic (13%) protein of unknown function, Aq1974 from Aquifex aeolicus (PDB ID: 5SYQ). The unusual sequence of this protein has a tryptophan content five times the normal (six tryptophan residues of 114 or 5.2% while the average tryptophan content is 1.0%) with the tryptophans occurring in a WXW motif. It has no detectable sequence homology with known protein structures. Although its NMR spectrum suggested that the protein was rich in β-sheet, upon resonance assignment and solution structure determination, the protein was found to be primarily α-helical with a small two-stranded β-sheet with a novel fold that we have termed an Aromatic Claw. As this fold was previously unknown and the sequence unique, we submitted the sequence to CASP10 as a target for blind structural prediction. At the end of the competition, the sequence was classified a hard template based model; the structural relationship between the template and the experimental structure was small and the predictions all failed to predict the structure. CSRosetta was found to predict the secondary structure and its packing; however, it was found that there was little correlation between CSRosetta score and the RMSD between the CSRosetta structure and the NMR determined one. This work demonstrates that even in relatively small proteins, we do not yet have the capacity to accurately predict the fold for all primary sequences. The experimental discovery of new folds helps guide the improvement of structural prediction methods.

  15. Hexacoordinate bonding and aromaticity in silicon phthalocyanine.

    Science.gov (United States)

    Yang, Yang

    2010-12-23

    Si-E bondings in hexacoordinate silicon phthalocyanine were analyzed using bond order (BO), energy partition, atoms in molecules (AIM), electron localization function (ELF), and localized orbital locator (LOL). Bond models were proposed to explain differences between hexacoordinate and tetracoordinate Si-E bondings. Aromaticity of silicon phthalocyanine was investigated using nucleus-independent chemical shift (NICS), harmonic oscillator model of aromaticity (HOMA), conceptual density functional theory (DFT), ring critical point (RCP) descriptors, and delocalization index (DI). Structure, energy, bonding, and aromaticity of tetracoordinate silicon phthalocyanine were studied and compared with hexacoordinate one.

  16. Conservation of medicinal and aromatic plants

    Directory of Open Access Journals (Sweden)

    Šveistytė, Laima

    2016-07-01

    Full Text Available The conservation of medicinal and aromatic plants includes ex situ and in situ methods. The genetic recourses of medicinal and aromatic plants are stored, studied and constantly maintained in the field collections of the Institute of Botany of Nature Research Centre, Kaunas Botanical Garden of Vytautas Magnus University and Aleksandras Stulginskis University of Agriculture. Presently seeds of 214 accessions representing 38 species of medicinal and aromatic plants are stored in a long-term storage in the Plant Gene Bank. The data about national genetic resources are collected and stored in the Central Database of the Plant Gene Bank.

  17. Novel platinum/KL catalysts for the aromatization of N-hexane

    Science.gov (United States)

    Jacobs, Gary

    A number of studies were conducted to understand the underlying reasons for the uniqueness of Pt/KL for its high activity and selectivity for benzene production. Catalytic screening of basic supported Pt catalysts revealed that aromatization passes through dehydrogenated intermediates, including hexenes. Pt/KL was found to more efficiently convert hexenes to benzene than nonmicroporous basic supported Pt catalysts. The role of L-zeolite was found to protect the Pt clusters from bimolecular pathways leading to the deposition of coke on the surface of the Pt. Sulfur deactivates Pt/KL by agglomeration of Pt clusters and the formation of Pt-S, breaking up Pt ensembles required for aromatization. The role of morphology of Pt inside the L-zeolite channels was found to play an important role on catalytic stability. Series of catalysts were prepared by incipient wetness and vapor phase impregnation and characterized by a variety of techniques, including H2 chemisorption, EXAFS, FTIR of adsorbed CO, MCP ring opening, and TEM and tested by both pulse and flow mode n-hexane reaction. While both catalysts exhibited small Pt clusters inside the channels of the L-zeolite, the IWI had a fraction near the surface region large enough to block channels. Under reaction, the IWI catalysts deactivated to about half the initial activity. However, VPI had Pt clusters small enough to reside in the lobes of the ellipsoid cages of the channels; these catalysts were remarkably stable. Addition of a small amount of thulium to KL was found to aid in dispersing the Pt. Using TPO, thulium was found to act a sulfur getter. Electronic modification to Pt by exchanging the zeolite cation from potassium to lithium was studied by shape resonance XANES, microcalorimetry, and pulse neopentane hydrogenolysis. Addition of lithium resulted in a shift of the Fermi level of Pt away from the antibonding state of Pt-H, strengthening the chemisorption bond. Increased hydrogenolysis rates were observed for both

  18. The Lund University Checklist for Incipient Exhaustion: a prospective validation of the onset of sustained stress and exhaustion warnings

    Directory of Open Access Journals (Sweden)

    Kai Österberg

    2016-09-01

    Full Text Available Abstract Background The need for instruments that can assist in detecting the prodromal stages of stress-related exhaustion has been acknowledged. The aim of the present study was to evaluate whether the Lund University Checklist for Incipient Exhaustion (LUCIE could accurately and prospectively detect the onset of incipient exhaustion and to what extent work stressor exposure and private burdens were associated with increasing LUCIE scores. Methods Using surveys, 1355 employees were followed for 11 quarters. Participants with prospectively elevated LUCIE scores were targeted by three algorithms entailing 4 quarters: (1 abrupt onset to a sustained Stress Warning (n = 18, (2 gradual onset to a sustained Stress Warning (n = 42, and (3 sustained Exhaustion Warning (n = 36. The targeted participants’ survey reports on changes in work situation and private life during the fulfillment of any algorithm criteria were analyzed, together with the interview data. Participants untargeted by the algorithms constituted a control group (n = 745. Results Eighty-seven percent of participants fulfilling any LUCIE algorithm criteria (LUCIE indication cases rated a negative change in their work situation during the 4 quarters, compared to 48 % of controls. Ratings of negative changes in private life were also more common in the LUCIE indication groups than among controls (58 % vs. 29 %, but free-text commentaries revealed that almost half of the ratings in the LUCIE indication groups were due to work-to-family conflicts and health problems caused by excessive workload, assigned more properly to work-related negative changes. When excluding the themes related to work-stress-related private life compromises, negative private life changes in the LUCIE indication groups dropped from 58 to 32 %, while only a negligible drop from 29 to 26 % was observed among controls. In retrospective interviews, 79 % of the LUCIE indication participants

  19. The Lund University Checklist for Incipient Exhaustion: a prospective validation of the onset of sustained stress and exhaustion warnings.

    Science.gov (United States)

    Österberg, Kai; Persson, Roger; Viborg, Njördur; Jönsson, Peter; Tenenbaum, Artur

    2016-09-29

    The need for instruments that can assist in detecting the prodromal stages of stress-related exhaustion has been acknowledged. The aim of the present study was to evaluate whether the Lund University Checklist for Incipient Exhaustion (LUCIE) could accurately and prospectively detect the onset of incipient exhaustion and to what extent work stressor exposure and private burdens were associated with increasing LUCIE scores. Using surveys, 1355 employees were followed for 11 quarters. Participants with prospectively elevated LUCIE scores were targeted by three algorithms entailing 4 quarters: (1) abrupt onset to a sustained Stress Warning (n = 18), (2) gradual onset to a sustained Stress Warning (n = 42), and (3) sustained Exhaustion Warning (n = 36). The targeted participants' survey reports on changes in work situation and private life during the fulfillment of any algorithm criteria were analyzed, together with the interview data. Participants untargeted by the algorithms constituted a control group (n = 745). Eighty-seven percent of participants fulfilling any LUCIE algorithm criteria (LUCIE indication cases) rated a negative change in their work situation during the 4 quarters, compared to 48 % of controls. Ratings of negative changes in private life were also more common in the LUCIE indication groups than among controls (58 % vs. 29 %), but free-text commentaries revealed that almost half of the ratings in the LUCIE indication groups were due to work-to-family conflicts and health problems caused by excessive workload, assigned more properly to work-related negative changes. When excluding the themes related to work-stress-related private life compromises, negative private life changes in the LUCIE indication groups dropped from 58 to 32 %, while only a negligible drop from 29 to 26 % was observed among controls. In retrospective interviews, 79 % of the LUCIE indication participants confirmed exclusively/predominantly work stressors

  20. Synthesis and evaluation of aromaticity and tautomerization of ...

    Indian Academy of Sciences (India)

    Aromaticity of pyrazolopyridazin(on)es was investigated using NICS(0), NICS(1), NICSzz(1), FIPC-NICS and HOMA aromaticity indexes and it was observed that aromaticity of pyridazin(on)es was amenable to aromaticity of pyrazole and vice versa. Some tautomeric forms of pyridazinone were analyzedand the localized ...

  1. Activity relationships for aromatic crown ethers

    CERN Document Server

    Wilson, M J

    1998-01-01

    This thesis involves an investigation of aromatic crown ethers and a study of their binding constants for alkali metals. The study was motivated by the current needs of the semiconductor industry to improve the scavenging of mobile ions from fabricated circuits. A number of aromatic crown ethers have been sulphonated in an attempt to improve their water solubility and cation binding activity. These materials have been extensively studied and their binding activity determined. In collaboration with a molecular modelling study, the effect of ionisable sulphonate groups on the macrocycles' behaviour has been investigated. The broader issue of the effect of substituents in aromatic crown ethers has also been studied with the preparation of a wide range of substituted crown ethers. The cation binding activity of these materials has been found to bear a simple relationship to the electron withdrawing nature of the aromatic substituents. This relationship can be accurately monitored using electronic charge densities...

  2. Graphite Oxide and Aromatic Amines : Size Matters

    NARCIS (Netherlands)

    Spyrou, Konstantinos; Calvaresi, Matteo; Diamanti, Evmorfi A. K.; Tsoufis, Theodoros; Gournis, Dimitrios; Rudolf, Petra; Zerbetto, Francesco

    2015-01-01

    Experimental and theoretical studies are performed in order to illuminate, for first time, the intercalation mechanism of polycyclic aromatic molecules into graphite oxide. Two representative molecules of this family, aniline and naphthalene amine are investigated. After intercalation, aniline

  3. International congress on aromatic and medicinal plants

    International Nuclear Information System (INIS)

    2009-01-01

    Full Text : In Morocco, medicinal and aromatic plants occupy an important place in the traditional care system of a large number of local people. They are also economically strong potential, but unfortunately they are not valued enough. Indeed, Morocco by its privileged geographical position in the Mediterranean basin and its floristic diversity (with a total of over 4,200 species and subspecies of which over 500 are recognized as medicinal and aromatic plants), is a leading provider of traditional global market. In this context and given the back label of the natural global, group research and studies on Aromatic and Medicinal Plants (GREPAM), the Faculty of Semlalia and University Cadi Ayyad, organize: the International Congress on Medicinal and Aromatic Plants CIPAM 2009. The organization of this conference is part of scientific research developed by the GREPAM. [fr

  4. Microbial transformation of chlorinated aromatics in sediments

    NARCIS (Netherlands)

    Beurskens, J.E.M.

    1995-01-01

    Numerous contaminants like heavy metals, polycyclic aromatic hydrocarbons (PAHs), chlorinated benzenes (CBs), polychlorinated biphenyls (PCBs), polychlorinated dibenzo- p -dioxins (PCDDs) and polychlorinated furans (PCDFs) are detected in the major rivers in the

  5. Medicinally important aromatic plants with radioprotective activity.

    Science.gov (United States)

    Samarth, Ravindra M; Samarth, Meenakshi; Matsumoto, Yoshihisa

    2017-11-01

    Aromatic plants are often used as natural medicines because of their remedial and inherent pharmacological properties. Looking into natural resources, particularly products of plant origin, has become an exciting area of research in drug discovery and development. Aromatic plants are mainly exploited for essential oil extraction for applications in industries, for example, in cosmetics, flavoring and fragrance, spices, pesticides, repellents and herbal beverages. Although several medicinal plants have been studied to treat various conventional ailments only a handful studies are available on aromatic plants, especially for radioprotection. Many plant extracts have been reported to contain antioxidants that scavenge free radicals produced due to radiation exposure, thus imparting radioprotective efficacy. The present review focuses on a subset of medicinally important aromatic plants with radioprotective activity.

  6. Determination of carcinogenic polycyclic aromatic hydrocarbons ...

    African Journals Online (AJOL)

    Determination of carcinogenic polycyclic aromatic hydrocarbons (pahs), anthracene in different variety of fish samples in the Bangsai river of Bangladesh. F Yeasmin, SMM Rahman, S Rana, KJ Fatema, MA Hossain ...

  7. Incipient crystallization of transition-metal tungstates under microwaves probed by Raman scattering and transmission electron microscopy

    International Nuclear Information System (INIS)

    Siqueira, Kisla P. F.; Dias, Anderson

    2011-01-01

    Microwave synthesis was used to produce nanosized transition-metal tungstates in environmentally friendly conditions not yet reported by the literature: 110 and 150 °C, for times of 10 and 20 min. X-ray diffraction evidenced incipient crystallized materials, while transmission electron microscopy indicates nanostructured regions of about 2–5 nm inside an amorphous matrix. Raman spectroscopy was used to probe short-range ordering in the achieved samples and also to obtain a reliable set of spectra containing all the Raman-active bands predicted by group-theory calculations. The vibrational spectra showed no extra feature, indicating that the microwave processing was able to produce short-range ordered materials without tetrahedral distortions. These distortions are frequently reported when commercially modified kitchen microwave units are employed. In this work, the syntheses were conducted in a commercial apparatus especially designed for fully controlled temperature–time–pressure conditions.

  8. Incipient colonisation of Lutzomyia longipalpis in the city of Resistencia, province of Chaco, Argentina (2010-2012).

    Science.gov (United States)

    Szelag, Enrique Alejandro; Parras, Matías Ariel; Fabiani, Mariela; Rosa, Juan Ramón; Salomón, Oscar Daniel

    2014-07-01

    Lutzomyia longipalpis was recorded for the first time in Argentina in 2004, in the province of Formosa. In the following years, the vector spread to the south and west in the country and was recorded in the province of Chaco in 2010. From November 2010-May 2012, captures of Phlebotominae were made in the city of Resistencia and its surroundings, to monitor the spread and possible colonisation of Lu. longipalpis in the province of Chaco. In this monitoring, Lu. longipalpis was absent in urban sampling sites and its presence was restricted to Barrio de los Pescadores. This suggests that the incipient colonisation observed in 2010 was not followed by continuous installation of vector populations and expansion of their spatial distribution as in other urban centres of Argentina.

  9. Aromaticity and relative stabilities of azines.

    Science.gov (United States)

    Wang, Yan; Wu, Judy I-Chia; Li, Qianshu; Schleyer, Paul von Ragué

    2010-11-05

    The most refined nucleus-independent chemical shift index (NICS(0)(πzz)) and the extra cyclic resonance energies (ECREs), based on the block localized wave function (BLW) method, show that the aromaticity of all azines is like that of benzene. The same is true for aza-naphthalenes relative to naphthalene. The lower relative energies of isomers with vicinal N's are due to the weakness of NN bonds rather than to reduced aromaticity.

  10. Aromatic Medicinal Plants from Tajikistan (Central Asia).

    Science.gov (United States)

    Sharopov, Farukh S; Zhang, Hanjing; Wink, Michael; Setzer, William N

    2015-02-17

    Tajikistan is a small country located in Central Asia. The mostly mountainous terrain with a continental, subtropical, and semiarid climate, is characterized by diverse flora. Many people in Tajikistan rely on medicinal plants as their traditional form of medicine to prevent and cure health disorders. Aromatic medicinal plants, in particular, have played an important role for the local people. In this review, we present a summary of the uses of 18 aromatic medicinal plants from Tajikistan and their compositions of secondary metabolites.

  11. Carbohydrate-Aromatic Interactions in Proteins.

    Science.gov (United States)

    Hudson, Kieran L; Bartlett, Gail J; Diehl, Roger C; Agirre, Jon; Gallagher, Timothy; Kiessling, Laura L; Woolfson, Derek N

    2015-12-09

    Protein-carbohydrate interactions play pivotal roles in health and disease. However, defining and manipulating these interactions has been hindered by an incomplete understanding of the underlying fundamental forces. To elucidate common and discriminating features in carbohydrate recognition, we have analyzed quantitatively X-ray crystal structures of proteins with noncovalently bound carbohydrates. Within the carbohydrate-binding pockets, aliphatic hydrophobic residues are disfavored, whereas aromatic side chains are enriched. The greatest preference is for tryptophan with an increased prevalence of 9-fold. Variations in the spatial orientation of amino acids around different monosaccharides indicate specific carbohydrate C-H bonds interact preferentially with aromatic residues. These preferences are consistent with the electronic properties of both the carbohydrate C-H bonds and the aromatic residues. Those carbohydrates that present patches of electropositive saccharide C-H bonds engage more often in CH-π interactions involving electron-rich aromatic partners. These electronic effects are also manifested when carbohydrate-aromatic interactions are monitored in solution: NMR analysis indicates that indole favorably binds to electron-poor C-H bonds of model carbohydrates, and a clear linear free energy relationships with substituted indoles supports the importance of complementary electronic effects in driving protein-carbohydrate interactions. Together, our data indicate that electrostatic and electronic complementarity between carbohydrates and aromatic residues play key roles in driving protein-carbohydrate complexation. Moreover, these weak noncovalent interactions influence which saccharide residues bind to proteins, and how they are positioned within carbohydrate-binding sites.

  12. Carbohydrate–Aromatic Interactions in Proteins

    Science.gov (United States)

    2015-01-01

    Protein–carbohydrate interactions play pivotal roles in health and disease. However, defining and manipulating these interactions has been hindered by an incomplete understanding of the underlying fundamental forces. To elucidate common and discriminating features in carbohydrate recognition, we have analyzed quantitatively X-ray crystal structures of proteins with noncovalently bound carbohydrates. Within the carbohydrate-binding pockets, aliphatic hydrophobic residues are disfavored, whereas aromatic side chains are enriched. The greatest preference is for tryptophan with an increased prevalence of 9-fold. Variations in the spatial orientation of amino acids around different monosaccharides indicate specific carbohydrate C–H bonds interact preferentially with aromatic residues. These preferences are consistent with the electronic properties of both the carbohydrate C–H bonds and the aromatic residues. Those carbohydrates that present patches of electropositive saccharide C–H bonds engage more often in CH−π interactions involving electron-rich aromatic partners. These electronic effects are also manifested when carbohydrate–aromatic interactions are monitored in solution: NMR analysis indicates that indole favorably binds to electron-poor C–H bonds of model carbohydrates, and a clear linear free energy relationships with substituted indoles supports the importance of complementary electronic effects in driving protein–carbohydrate interactions. Together, our data indicate that electrostatic and electronic complementarity between carbohydrates and aromatic residues play key roles in driving protein–carbohydrate complexation. Moreover, these weak noncovalent interactions influence which saccharide residues bind to proteins, and how they are positioned within carbohydrate-binding sites. PMID:26561965

  13. Synthesis and properties of optically active nanostructured polymers bearing amino acid moieties by direct polycondensation of 4,4'-thiobis(2-tert-butyl-5-methylphenol) with chiral diacids.

    Science.gov (United States)

    Mallakpour, Shadpour; Soltanian, Samaneh

    2012-06-01

    Four derivatives of N-trimellitylimido-L-amino acid (4a-4d) were prepared by the reaction of trimellitic anhydride (1) with the L-amino acids (2a-2d) in acetic acid as diacid monomers and were used with the aim to obtain a new family of amino acid based poly(ester-imide)s (PEI)s. The polymerization was performed by direct polycondensation of chiral diacids (4a-4d) with 4,4'-thiobis(2-tert-butyl-5-methylphenol) (5) in the presence of tosyl chloride (TsCl), pyridine and N,N-dimethyl formamide (DMF). Step-growth polymerization was carried out by varying the time of heating and the molar ratio of TsCl/diacid and the optimum conditions were achieved. The synthesized polymers were characterized by means of specific rotation experiments, FT-IR, 1H-NMR, X-ray diffraction techniques and elemental analysis. The surface morphology of the obtained polymers was studied by field emission scanning electron microscopy. The result showed nanostructure morphology of the resulting polymers. The obtained PEIs were soluble in polar aprotic solvents such as DMF, N,N-dimethyl acetamide, dimethyl sulfoxide, N-methyl-2-pyrrolidone and protic solvents such as sulfuric acid. Thermal stability and the weight-loss behavior of the PEIs were studied by thermal gravimetric analysis (TGA) techniques. TGA showed that the 10% weight loss temperature in a nitrogen atmosphere was more than 402°C, therefore they had useful levels of thermal stability associated with excellent solubility.

  14. Chemotaxis of Azospirillum species to aromatic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-de-Victoria, G.; Lovell, C.R. (Univ. of South Carolina, Columbia, SC (United States))

    1993-09-01

    Azospirillum sspeciesare free-living nitrogen fixing bacteria commonly found in soils and in association with plant roots, including important agricultural crops. Rhizosphere colonization my Azospirillum species has been shown to stimulate growth of a variety of plant species. Chemotaxis is one of the properties which may contribute to survival, rhizosphere colonization and the initiation of mutualistic interactions by Azospirillum species. This study evaluates the chemotactic responses of three Azospirillum stains to a variety of aromatic compounds:benzoate, catechol, 4-HB, and PCA. Results indicate that the same aromatic substance can elicit different chemotactic responses from different Azospirillum species, and that Azospirillum can detect aromatic substrates at concentrations similar to those they encounter naturally. 36 refs., 1 fig., 6 tabs.

  15. Ion beam irradiation effects on aromatic polymers

    International Nuclear Information System (INIS)

    Shukushima, Satoshi; Ueno, Keiji

    1995-01-01

    We studied the optical and thermal properties of aromatic polymer films which had been irradiated with 1 MeV H + , H 2 + and He + ions. The examined aromatic polymers were polyetherether ketone(PEEK), polyetherimide(PEI), polyether sulfon(PES), polysulfon(PSF), and polyphenylene sulfide(PPS). The optical densities at 300nm of PES and PSF greatly increased after the irradiation. The optical densities at 400nm of all the examined polymer lineally increased with the irradiation dose. The PEEK film which had been irradiated with 1 MeV H + was not deformed above melting point. This demonstrates that cross-linking occurs in PEEK films by ion beam irradiation. As for the effects, depending on the mass of the irradiated ions, it was found that the ions with a high mass induced larger effects on the aromatic polymers for the same absorption energy. (author)

  16. Mycobacterium tuberculosis thymidylate kinase antigen assays for designating incipient, high-risk latent M.tb infection.

    Science.gov (United States)

    Wayengera, Misaki; Kateete, David P; Asiimwe, Benon; Joloba, Moses L

    2018-03-16

    Precise designation of high risk forms of latent Mycobacterium tuberculosis-M.tb infections (LTBI) is impossible. Delineation of high-risk LTBI can, however, allow for chemoprophylaxis and curtail majority cases of active tuberculosis (ATB). There is epidemiological evidence to support the view that LTBI in context of HIV-1 co-infection is high-risk for progression to ATB relative to LTBI among HIV-ve persons. We recently showed that assays of M.tb thymidylate kinase (TMKmt) antigen and host specific IgG can differentiate ATB from LTBI and or no TB (NTB, or healthy controls). In this study, we aimed to expose the differential levels of TMKmt Ag among HIV+ve co-infected LTBI relative to HIV-ve LTBI as a strategy to advance these assays for designating incipient LTBI. TMKmt host specific IgM and IgG detection Enzyme Immuno-Assays (EIA) were conducted on 40 TB exposed house-hold contacts (22 LTBI vs. 18 no TB (NTB) by QunatiFERON-TB GOLD®); and TMKmt Ag detection EIA done on 82 LTBI (46 HIV+ve vs 36 HIV-ve) and 9 NTB (American donors). Purified recombinant TMKmt protein was used as positive control for the Ag assays. IgM levels were found to be equally low across QuantiFERON-TB GOLD® prequalified NTB and TB exposed house-hold contacts. Higher TMKmt host specific IgG trends were found among TB house-hold contacts relative to NTB controls. TMKmt Ag levels among HIV+ve LTBI were 0.2676 ± 0.0197 (95% CI: 0.2279 to 0.3073) relative to 0.1069 ± 0.01628 (95% CI: 0.07385 to 0.14) for HIV-ve LTBI (supporting incipient nature of LTBI in context of HIV-1 co-infection). NTB had TMKmt Ag levels of 0.1013 ± 0.02505 (5% CI: 0.0421 to 0.1606) (intimating that some were indeed LTBI). TMKmt Ag levels represent a novel surrogate biomarker for high-risk LTBI, while host-specific IgG can be used to designate NTB from LTBI.

  17. The interaction of a vortex ring with a sloped sediment layer: Critical criteria for incipient grain motion

    Science.gov (United States)

    Munro, R. J.

    2012-02-01

    Experiments were performed to analyse the interaction between a vortex ring and a sloped sediment layer. Attention focussed on interactions under "critical" conditions, in which sediment motion was only just induced by the ring's flow field. Both hydraulically smooth and hydraulically rough bedforms were analysed, using near-spherical monodisperse sediments with relative densities of 1.2 and 2.5 and mean diameters (dp) ranging between 80 and 1087 μm. Measurements of the vortex-ring flow field were obtained, during the interaction, using two-dimensional particle imaging velocimetry. The threshold conditions for incipient sediment motion were analysed in terms of the critical Shields parameter (Nc), defined in terms of the peak tangential velocity measured adjacent to the bed surface. Bed-slope effects were investigated by tilting the sediment layer at various angles between the horizontal and the repose limit for the sediment. In all cases, the propagation axis of the vortex ring was aligned normal to the bed surface. The measured values of Nc were compared with a force-balance model based on the conditions for incipient grain motion on a sloping bed. For hydraulically smooth bedforms, where the bed roughness is small compared to the boundary-layer depth, the model was derived to account for how viscous stresses affect the drag and lift forces acting on the near surface sediment. For hydraulically rough bedforms, where this viscous-damping effect is not present, the model assumes the drag and lift forces scale with the square of the near-bed (inviscid) velocity scale. In both cases, the model predicts that bedforms become more mobile as the bed slope is increased. However, the damping effect of the viscous sublayer acts as a stabilizing influence for hydraulically smooth bedforms, to reduce the rate at which the bed mobility increases with bed slope. The measured values of Nc were in agreement with the trends predicted by this model, and exhibit a transition in

  18. Mitochondrial DNA evidences reflect an incipient population structure in Atlantic goliath grouper (Epinephelus itajara, Epinephelidae in Brazil

    Directory of Open Access Journals (Sweden)

    Júnio S. Damasceno

    2015-12-01

    Full Text Available The Atlantic goliath grouper is a critically endangered species that inhabits estuarine and reef environments and is threatened primarily by fishing activities and habitat destruction. Despite the urgent need for protection, its genetic conservation status remains unknown. The aim of the present study was to evaluate the gene flow among the populations of the species along the coast of Brazil based on the control region of the mitochondrial DNA. The results indicate low haplotype diversity (0.40-0.86 and very low nucleotide diversity (0.1-0.5%. They also show that the genetic diversity of the species varies considerably along the coast and that this finding may be especially important for the identification of priority areas for its conservation. The population analyses indicate a low but significant degree of genetic structuring (ΦST =0.111, probably due to the occurrence of rare haplotypes at some locations, although the genetic differentiation between sites was not correlated with geographic distance (r=0.0501; p=0.7719, and the shared haplotypes indicate that gene flow occurs among all locations along the Brazilian coast. The results of the pairwise FST indicate a high degree of genetic differentiation between locations. The incipient population structuring detected in the present study is not related systematically to the geological or physical features of the Brazilian coast. The complex interaction of fluctuations in sea level, marine currents, and the reproductive characteristics of the species hampers the identification of the specific role of each of these processes in the gene flow dynamics of the population units of the Atlantic goliath grouper. The low overall levels of genetic diversity, the pairwise FST values and the significant population structuring among groups (ΦCT identified in the present study all reinforce the critically endangered status of the species and are inconsistent with the presence of a single, panmictic

  19. Global aromatics supply. Today and tomorrow

    Energy Technology Data Exchange (ETDEWEB)

    Bender, M. [BASF SE, Ludwigshafen (Germany)

    2013-11-01

    Aromatics are the essential building blocks for some of the largest petrochemical products in today's use. To the vast majority they are consumed to produce intermediates for polymer products and, hence, contribute to our modern lifestyle. Their growth rates are expected to be in line with GDP growth in future. This contrasts the significantly lower growth rates of the primary sources for aromatics - fuel processing and steam cracking of naphtha fractions. A supply gap can be expected to open up in future for which creative solutions will be required. (orig.)

  20. Three-dimensional aromaticity of polyhedral boranes

    International Nuclear Information System (INIS)

    Aihara, J.

    1978-01-01

    Resonance energies of typical polyhedral boranes with a general formula of B/sub n/H/sub n/ 2- have been calculated by means of a graph-theoretical theory of aromaticity previously reported by Aihara. Huckel-type molecular orbitals employed are those of Kettle and Tomlinson with three-center BBB localized orbitals as basis functions. Most polyhedral boranes investigated are predicted to be aromatic with positive resonance energies, in general agreement with their chemistry. The present resonance energy is fairly proportional to the logarithm of the number of valence structures allowed for the polyhedral borane

  1. Methods for the nitration of aromatic compounds

    OpenAIRE

    Smith, Keith; Alotaibi, Mohammad Hayal; El-Hiti, Gamal A.

    2012-01-01

    According to the invention there is provided a method for the nitration of an aromatic compound including the step of reacting the aromatic compound with nitric acid in the presence of an acid anhydride and an aluminosilicate catalyst, in which the acid anhydride is at least one of: ((CnH2n+1)CO)20, where n is 1 to 4 and the moiety CnH2n+1 can be straight or branched chain; ((CHpClq)CO)20, where p is 0 to 2, q is 1 to 3, and p+q = 3; and oxoiane -2, 5-dione, with the proviso that when the aci...

  2. Production of aromatics from di- and polyoxygenates

    Energy Technology Data Exchange (ETDEWEB)

    Beck, Taylor; Blank, Brian; Jones, Casey; Woods, Elizabeth; Cortright, Randy

    2016-08-02

    Methods, catalysts, and reactor systems for producing in high yield aromatic chemicals and liquid fuels from a mixture of oxygenates comprising di- and polyoxygenates are disclosed. Also disclosed are methods, catalysts, and reactor systems for producing aromatic chemicals and liquid fuels from oxygenated hydrocarbons such as carbohydrates, sugars, sugar alcohols, sugar degradation products, and the like; and methods, catalysts, and reactor systems for producing the mixture of oxygenates from oxygenated hydrocarbons such as carbohydrates, sugars, sugar alcohols, sugar degradation products, and the like. The disclosed catalysts for preparing the mixture of oxygenates comprise a Ni.sub.nSn.sub.m alloy and a crystalline alumina support.

  3. Production of aromatics from di- and polyoxygenates

    Energy Technology Data Exchange (ETDEWEB)

    Beck, Taylor; Blank, Brian; Jones, Casey; Woods, Elizabeth; Cortright, Randy

    2016-09-13

    Methods, catalysts, and reactor systems for producing in high yield aromatic chemicals and liquid fuels from a mixture of oxygenates comprising di- and polyoxygenates are disclosed. Also disclosed are methods, catalysts, and reactor systems for producing aromatic chemicals and liquid fuels from oxygenated hydrocarbons such as carbohydrates, sugars, sugar alcohols, sugar degradation products, and the like; and methods, catalysts, and reactor systems for producing the mixture of oxygenates from oxygenated hydrocarbons such as carbohydrates, sugars, sugar alcohols, sugar degradation products, and the like. The disclosed catalysts for preparing the mixture of oxygenates comprise a Group VIII metal and a crystalline alumina support.

  4. Production of aromatics from di- and polyoxygenates

    Energy Technology Data Exchange (ETDEWEB)

    Beck, Taylor; Blank, Brian; Jones, Casey; Woods, Elizabeth; Cortright, Randy

    2017-07-04

    Methods, catalysts, and reactor systems for producing in high yield aromatic chemicals and liquid fuels from a mixture of oxygenates comprising di- and polyoxygenates are disclosed. Also disclosed are methods, catalysts, and reactor systems for producing aromatic chemicals and liquid fuels from oxygenated hydrocarbons such as carbohydrates, sugars, sugar alcohols, sugar degradation products, and the like; and methods, catalysts, and reactor systems for producing the mixture of oxygenates from oxygenated hydrocarbons such as carbohydrates, sugars, sugar alcohols, sugar degradation products, and the like. The disclosed catalysts for preparing the mixture of oxygenates comprise a Ni.sub.nSn.sub.m alloy and a crystalline alumina support.

  5. Fluorescence method for enzyme analysis which couples aromatic amines with aromatic aldehydes

    Science.gov (United States)

    Smith, R.E.; Dolbeare, F.A.

    1980-10-21

    Analysis of proteinases is accomplished using conventional amino acid containing aromatic amine substrates. Aromatic amines such as 4-methoxy-2-naphthylamine (4M2NA), 2-naphthylamine, aminoisophthalic acid dimethyl ester, p-nitroaniline, 4-methoxy-1-aminofluorene and coumarin derivatives resulting from enzymatic hydrolysis of the substrate couples with aromatic aldehydes such as 5-nitrosalicylaldehyde (5-NSA), benzaldehyde and p-nitrobenzaldehyde to produce Schiff-base complexes which are water insoluble. Certain Schiff-base complexes produce a shift from blue to orange-red (visible) fluorescence. Such complexes are useful in the assay of enzymes. No Drawings

  6. Evaluation of Alternative Atomistic Models for the Incipient Growth of ZnO by Atomic Layer Deposition

    Energy Technology Data Exchange (ETDEWEB)

    Chu, Manh-Hung; Tian, Liang; Chaker, Ahmad; Skopin, Evgenii; Cantelli, Valentina; Ouled, Toufik; Boichot, Raphaël; Crisci, Alexandre; Lay, Sabine; Richard, Marie-Ingrid; Thomas, Olivier; Deschanvres, Jean-Luc; Renevier, Hubert; Fong, Dillon; Ciatto, Gianluca

    2017-03-20

    ZnO thin films are interesting for applications in several technological fields, including optoelectronics and renewable energies. Nanodevice applications require controlled synthesis of ZnO structures at nanometer scale, which can be achieved via atomic layer deposition (ALD). However, the mechanisms governing the initial stages of ALD had not been addressed until very recently. Investigations into the initial nucleation and growth as well as the atomic structure of the heterointerface are crucial to optimize the ALD process and understand the structure-property relationships for ZnO. We have used a complementary suite of in situ synchrotron x-ray techniques to investigate both the structural and chemical evolution during ZnO growth by ALD on two different substrates, i.e., SiO2 and Al2O3, which led us to formulate an atomistic model of the incipient growth of ZnO. The model relies on the formation of nanoscale islands of different size and aspect ratio and consequent disorder induced in the Zn neighbors' distribution. However, endorsement of our model requires testing and discussion of possible alternative models which could account for the experimental results. In this work, we review, test, and rule out several alternative models; the results confirm our view of the atomistic mechanisms at play, which influence the overall microstructure and resulting properties of the final thin film.

  7. Remediation of soil contaminated with polycyclic aromatic ...

    African Journals Online (AJOL)

    user

    2011-02-14

    Feb 14, 2011 ... adverse situations not only affect the ecosystem adver- sely as plant and animals may not survive, the crude may also contain varying levels of polycyclic aromatic hydrocarbons ..... Mechanism of phytoremediation: Biochemical and ecological interaction between plants and bacteria. Environ. Rev. 6: 65- 79.

  8. Toxic Potential of Carcinogenic Polycyclic Aromatic Hydrocarbons ...

    African Journals Online (AJOL)

    DR. GODSON

    Toxic Potential of Carcinogenic Polycyclic Aromatic Hydrocarbons (cPAHs) and Heavy. Metal in Crude Oil from Gokana Area, Rivers ... Exploration and production activities of petroleum in the Niger delta, Nigeria has led to the accidental ..... Chemical and bio-geophysical impact of four- dimensional seismic exploration.

  9. Polycyclic aromatic hydrocarbons (PAHs) contamination in coastal ...

    African Journals Online (AJOL)

    The objective of this study was to determine the levels of polycyclic aromatic hydrocarbons (PAHs) in sediments and crabs in the mangrove ecosystems of Zanzibar. Sediments and crabs from eight sampling sites were analysed for eleven selected PAHs. Samples were extracted with dichloromethane by ultrasonication, ...

  10. Determination of carcinogenic polycyclic aromatic hydrocarbons in ...

    African Journals Online (AJOL)

    Determination of carcinogenic polycyclic aromatic hydrocarbons in air samples in Irbid, north Jordan. A Al-Gawadreh Sat, M.B. Gasim, A.R. Hassan, A Azid. Abstract. Air samples were collected at an urban site and a rural (BERQESH) site during February (2017) until March (2017) to determine concentrations of polycyclic ...

  11. Measurements of Polycyclic Aromatic Hydrocarbons and ...

    African Journals Online (AJOL)

    ... with both fluorescence and ultraviolet detection. The genotoxicity was investigated by means of two bacterial assays: the Ames test and the SOS Chromotest. A number of PAHs were identified and genotoxic activity was observed in both of the assays. Keywords: Polycyclic aromatic hydrocarbons, toll plaza, genotoxicity.

  12. Fate and biodegradability of sulfonated aromatic amines

    NARCIS (Netherlands)

    Tan, N.C.G.; Leeuwen, van A.; Voorthuizen, van E.M.; Slenders, P.; Prenafeta, F.X.; Temmink, H.; Lettinga, G.; Field, J.A.

    2005-01-01

    Ten sulfonated aromatic amines were tested for their aerobic and anaerobic biodegradability and toxicity potential in a variety of environmental inocula. Of all the compounds tested, only two aminobenzenesulfonic acid (ABS) isomers, 2- and 4-ABS, were degraded. The observed degradation occurred only

  13. arene derivatives containing multiple aromatic groups

    Indian Academy of Sciences (India)

    ... two novel thiacalix[4]arene derivatives containing multiple aromatic groups in yields of 86% and 90%. Their complexation properties for four organic dyes were investigated by liquid-liquid extraction experiments, complexation UV-Vis spectra and mass spectrum. The highest extraction percentage was 97% for Neutral red.

  14. Determination of polynuclear aromatic hydrocarbons (PAHs) in ...

    African Journals Online (AJOL)

    Several water bodies in the Niger Delta region of Nigeria where extensive crude oil production activities take place were analyzed for the presence of 16 US EPA priority polynuclear aromatic hydrocarbons (PAHs) namely: naphthalene, acenaphthylene, acenaphthene, fluorine, phenanthrene, anthracene, fluoranthene, ...

  15. Adsorption of polynuclear aromatic hydrocarbons from aqueous

    African Journals Online (AJOL)

    ABSTRACT. The adsorption efficiency of a new hybrid clay adsorbent for polynuclear aromatic hydrocarbons. (PAHs) is compared with known modified clay adsorbents. The new hybrid clay adsorbent (HYCA) showed far higher adsorption capacities for the adsorption of various PAH molecules compared with sodium ...

  16. Predicting the Biodegradation of Polycyclic Aromatic Hydrocarbons ...

    African Journals Online (AJOL)

    ... the concentrations of the polycyclic aromatic hydrocarbons, and this was followed by a 'plateau' concentration signifying the attainment of endpoint of the degradation process. Keywords: Model, Neuron, Feed forward, Training, Input, Hidden and Output layers. Journal of the Nigerian Association of Mathematical Physics, ...

  17. Aromatic cytokinins in micropropagated potato plants

    Czech Academy of Sciences Publication Activity Database

    Baroja, F. E.; Aguirreolea, J.; Martínková, Hana; Hanuš, Jan; Strnad, Miroslav

    2002-01-01

    Roč. 40, č. 3 (2002), s. 217-224 ISSN 0981-9428 R&D Projects: GA MŠk OC 844.10; GA ČR GA301/02/0475 Institutional research plan: CEZ:AV0Z5038910 Keywords : Acclimatization * Aromatic cytokinins * Micropropagation Subject RIV: CE - Biochemistry Impact factor: 1.582, year: 2002

  18. Remediation of soil contaminated with polycyclic aromatic ...

    African Journals Online (AJOL)

    The aim of this study was to determine ways of remediating soils contaminated with polycyclic aromatic hydrocarbons (PAHs) associated with crude oil. The study involves the use of planted cowpeas, mushrooms, algae, dead vegetable and live earthworm, and fire-heating of the contaminated garden soil collected from the ...

  19. (Tpec) of Carcinogenic Polycyclic Aromatic Hydrocarbons (Cpahs)

    African Journals Online (AJOL)

    The aim of this paper is to report the determination of Total potency equivalent concentration (TPEC) of Carcinogenic polycyclic aromatic hydrocarbons (cPAHs) in soil samples from Bodo area in Ogoniland using the Toxicity Equivalent Factor (TEF) model. Gas Chromatography GC HP 5870 with FID was used for analysis.

  20. short communication aliphatic and polycyclic aromatic hydrocarbons ...

    African Journals Online (AJOL)

    Preferred Customer

    ABSTRACT. The impact of sunlight on aliphatic and polycyclic aromatic hydrocarbons profiles of Agbabu natural bitumen in Nigeria was investigated. The raw flow type of the bitumen was purified and exposed to sunlight for six consecutive months. Different portions of the bitumen were withdrawn at an interval of one.

  1. Polycyclic aromatic hydrocarbons (PAHs) degradation by laccase ...

    African Journals Online (AJOL)

    Laccase enzyme was produced from an isolate of the white rot fungus, Ganoderma lucidum Chaaim-001 BCU. The enzyme was subsequently evaluated for its degradative ability towards sixteen types of polycyclic aromatic hydrocarbons (PAHs). The G. lucidum laccase degraded antracene completely with or without a ...

  2. Fused aromatic thienopyrazines: structure, properties and function

    KAUST Repository

    Mondal, Rajib

    2010-01-01

    Recent development of a fused aromatic thieno[3.4-b]pyrazine system and their application in optoelectronic devices are reviewed. Introduction of a fused aromatic unit followed by side chain engineering, dramatically enhanced the charge carrier mobility in thin film transistor devices and mobilities up to 0.2 cm2/Vs were achieved. The optoelectronic properties of these fused aromatic thienopyrazine polymers (Eg = 1.3 to 1.6 eV, HOMO = -4.9 to -5.2 V) were tuned by introduction of various fused aromatic rings within thienopyrazine. By balancing the fundamental properties of these polymers, both high charge carrier mobilities and moderate PCEs in solar cells were achieved. Further, effects of copolymerizing units are discussed. Low band gap semiconducting polymer (Eg ∼ 1 eV) with high field effect mobility (0.044 cm2/Vs) was obtained using cyclopentadithiophene as copolymerizing unit. Finally, a molecular design approach to enhance the absorption coefficients is discussed, which resulted in improved power conversion efficiency in bulk heterojunction solar cells. © 2010 The Royal Society of Chemistry.

  3. Bioremediation of Polycyclic Aromatic Hydrocarbon contaminated ...

    African Journals Online (AJOL)

    This study investigates the effect of lead and chromium on the rate of bioremediation of polycyclic aromatic hydrocarbon (PAH) contaminated clay soil. Naphthalene was used as a target PAH. The soil was sterilized by heating at 120oC for one hour. 100g of the soil was contaminated with lead, chromium, nickel and mercury ...

  4. Synthesis and evaluation of aromaticity and tautomerization of ...

    Indian Academy of Sciences (India)

    Nurettin Menges

    FIPC-NICS and HOMA aromaticity indexes and it was observed that aromaticity of pyridazin(on)es was amenable to aromaticity of pyrazole and vice versa. Some tautomeric forms of pyridazinone were analyzed and the localized orbital locator maps, electron density maps, Fuzzy, Laplacian, and Mayer bond order methods.

  5. Aromatic oligoamides with a rare ortho-connectivity

    DEFF Research Database (Denmark)

    Hjelmgaard, T.; Nielsen, John

    2013-01-01

    Even though aromatic oligoamides composed of aromatic amino acids in a "one-way sequence" attract ever increasing research interest, backbones connected through ortho-linked aromatics remain rare. Herein, we present the first synthesis and study of N-alkylated ortho-aminomethyl- benzamides termed...

  6. Genetic diversity in grain quality and nutrition of aromatic rices

    African Journals Online (AJOL)

    STORAGESEVER

    2009-04-06

    Apr 6, 2009 ... The study was conducted at Bangladesh Rice Research Institute (BRRI), Gazipur in 2005 to assess the genetic divergence of aromatic rices for ... aromatic rices, requires its collection and evaluation of existing cultivars of ...... (2002). Genetic divergence in aromatic rice (Oryza sativa L). Nat. J. Plant Improv.

  7. 40 CFR 721.2673 - Aromatic epoxide resin (generic).

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Aromatic epoxide resin (generic). 721... Substances § 721.2673 Aromatic epoxide resin (generic). (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified generically as aromatic epoxide resin (PMN P...

  8. 40 CFR 721.5762 - Aromatic aldehyde phenolic resin (generic).

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Aromatic aldehyde phenolic resin... Specific Chemical Substances § 721.5762 Aromatic aldehyde phenolic resin (generic). (a) Chemical substance... aromatic aldehyde phenolic resin (PMN P-01-573) is subject to reporting under this section for the...

  9. Prenatal exposure to polycyclic aromatic hydrocarbons/aromatics, BDNF and child development.

    Science.gov (United States)

    Perera, Frederica; Phillips, David H; Wang, Ya; Roen, Emily; Herbstman, Julie; Rauh, Virginia; Wang, Shuang; Tang, Deliang

    2015-10-01

    Within a New York City (NYC) birth cohort, we assessed the associations between polycyclic aromatic hydrocarbon (PAH) and other aromatic DNA adducts and brain derived neurotrophic factor (BDNF) concentrations in umbilical cord blood, and neurodevelopment at age 2 years and whether BDNF is a mediator of the associations between PAH/aromatic-DNA adducts and neurodevelopment. PAH/aromatic-DNA adduct concentrations in cord blood were measured in 505 children born to nonsmoking African-American and Dominican women residing in NYC, and a subset was assessed for neurodevelopment at 2 years using the Bayley Scales of Infant Development Mental Development Index (MDI). A spectrum of PAH/aromatic-DNA adducts was measured using the (32)P-postlabeling assay; DNA adducts formed by benzo[a]pyrene (B[a]P), a representative PAH, were measured by High Performance Liquid Chromatography (HPLC)/fluorescence. BDNF mature protein in cord blood plasma was quantified by an ELISA. Multivariate regression analysis, adjusting for potential confounders, was conducted. PAH/aromatic-DNA adduct concentration measured by postlabeling was inversely associated with BDNF concentration (p=0.02) and with MDI scores at 2 years (p=0.04). BDNF level was positively associated with MDI scores (p=0.003). Restricting to subjects having all three measures (PAH/aromatic-DNA adducts by postlabeling, MDI, and BDNF), results were similar but attenuated (p=0.13, p=0.05, p=0.01, respectively). Associations between B[a]P-DNA adducts and BDNF and B[a]P-DNA adducts and MDI at age 2 years were not significant. At age 3 years, the positive association of BDNF with MDI was not observed. The results at age 2 suggest that prenatal exposure to a spectrum of PAH/aromatic pollutants may adversely affect early neurodevelopment, in part by reducing BDNF levels during the fetal period. However, the same relationship was not seen at age 3. Copyright © 2015 Elsevier Inc. All rights reserved.

  10. Push-pull vs captodative aromaticity.

    Science.gov (United States)

    Shainyan, Bagrat A; Fettke, Anja; Kleinpeter, Erich

    2008-10-30

    Vinylogs of fulvalenes with cyclopropenyl and cyclopentadienyl moieties attached either to different carbon atoms ( c-C 3H 2CHCHC 5H 4- c, 7) or to the same carbon atom [XC( c-C 3H 2)( c-C 5H 4), 10] [X = CH 2; C(CN) 2; C(NH 2) 2; C(OCH 2) 2; O; c-C 3H 2; c-C 5H 4; SiH 2; CCl 2] of the double bond inserted between the two rings are examined theoretically at the B3LYP/6-311G(d,p) level. Both types of compounds are shown to possess aromaticity, which was called "push-pull" and "captodative" aromaticity, respectively. For the captodative mesoionic structures XC( c-C 3H 2)( c-C 5H 4), the presence of both the two aromatic moieties and the CC double bond is the necessary and sufficient condition for their existence as energetic minima on the potential energy surface. Aromatic stabilization energy (ASE) was assessed by the use of homodesmotic reactions and heats of hydrogenation. Spatial magnetic criteria (through space NMR shieldings, TSNMRS) of the two types of vinylogous fulvalenes 7 and 10 have been calculated by the GIAO perturbation method employing the nucleus independent chemical shift (NICS) concept of Paul von Rague Schleyer, and visualized as iso-chemical-shielding surfaces (ICSS) of various sizes and directions. TSNMRS values can be successfully employed to visualize and quantify the partial push-pull and captodative aromaticity of both the three- and five-membered ring moieties. In addition, the push -pull effect in compounds 7 and 10 could be quantified by the occupation quotient pi* CC/pi CC of the double bond inserted between the two rings.

  11. Parsing of the free energy of aromatic-aromatic stacking interactions in solution

    Energy Technology Data Exchange (ETDEWEB)

    Kostjukov, Viktor V.; Khomytova, Nina M. [Department of Physics, Sevastopol National Technical University, Sevastopol 99053, Crimea (Ukraine); Hernandez Santiago, Adrian A.; Tavera, Anna-Maria Cervantes; Alvarado, Julieta Salas [Faculty of Chemical Sciences, Autonomous University of Puebla, Puebla (Mexico); Evstigneev, Maxim P., E-mail: max_evstigneev@mail.ru [Department of Physics, Sevastopol National Technical University, Sevastopol 99053, Crimea (Ukraine)

    2011-10-15

    Graphical abstract: Highlights: > A protocol for decomposition of the free energy of aromatic stacking is developed. > The factors stabilizing/destabilizing stacking of aromatic molecules are defined. > Hydrophobic contribution is found to be dominant. - Abstract: We report an analysis of the energetics of aromatic-aromatic stacking interactions for 39 non-covalent reactions of self- and hetero-association of 12 aromatic molecules with different structures and charge states. A protocol for computation of the contributions to the total energy from various energetic terms has been developed and the results are consistent with experiment in 92% of all the systems studied. It is found that the contributions from hydrogen bonds and entropic factors are always unfavorable, whereas contributions from van-der-Waals, electrostatic and/or hydrophobic effects may lead to stabilizing or destabilizing factors depending on the system studied. The analysis carried out in this work provides an answer to the questions 'What forces stabilize/destabilize the stacking of aromatic molecules in aqueous-salt solution and what are their relative importance?'

  12. Parsing of the free energy of aromatic-aromatic stacking interactions in solution

    International Nuclear Information System (INIS)

    Kostjukov, Viktor V.; Khomytova, Nina M.; Hernandez Santiago, Adrian A.; Tavera, Anna-Maria Cervantes; Alvarado, Julieta Salas; Evstigneev, Maxim P.

    2011-01-01

    Graphical abstract: Highlights: → A protocol for decomposition of the free energy of aromatic stacking is developed. → The factors stabilizing/destabilizing stacking of aromatic molecules are defined. → Hydrophobic contribution is found to be dominant. - Abstract: We report an analysis of the energetics of aromatic-aromatic stacking interactions for 39 non-covalent reactions of self- and hetero-association of 12 aromatic molecules with different structures and charge states. A protocol for computation of the contributions to the total energy from various energetic terms has been developed and the results are consistent with experiment in 92% of all the systems studied. It is found that the contributions from hydrogen bonds and entropic factors are always unfavorable, whereas contributions from van-der-Waals, electrostatic and/or hydrophobic effects may lead to stabilizing or destabilizing factors depending on the system studied. The analysis carried out in this work provides an answer to the questions 'What forces stabilize/destabilize the stacking of aromatic molecules in aqueous-salt solution and what are their relative importance?'

  13. Hypertension and hyperglycemia synergize to cause incipient renal tubular alterations resulting in increased NGAL urinary excretion in rats.

    Directory of Open Access Journals (Sweden)

    Ana M Blázquez-Medela

    Full Text Available Hypertension and diabetes are the two leading causes of chronic kidney disease (CKD eventually leading to end stage renal disease (ESRD and the need of renal replacement therapy. Mortality among CKD and ESRD patients is high, mostly due to cardiovascular events. New early markers of risk are necessary to better anticipate the course of the disease, to detect the renal affection of additive risk factors, and to appropriately handle patients in a pre-emptive and personalized manner.Renal function and NGAL urinary excretion was monitored in rats with spontaneous (SHR or L-NAME induced hypertension rendered hyperglycemic (or not as controls.Combination of hypertension and hyperglycemia (but not each of these factors independently causes an increased urinary excretion of neutrophil gelatinase-associated lipocalin (NGAL in the rat, in the absence of signs of renal damage. Increased NGAL excretion is observed in diabetic animals with two independent models of hypertension. Elevated urinary NGAL results from a specific alteration in its tubular handling, rather than from an increase in its renal expression. In fact, when kidneys of hyperglycaemic-hypertensive rats are perfused in situ with Krebs-dextran solution containing exogenous NGAL, they excrete more NGAL in the urine than hypertensive rats. We also show that albuminuria is not capable of detecting the additive effect posed by the coexistence of these two risk factors.Our results suggest that accumulation of hypertension and hyperglycemia induces an incipient and quite specific alteration in the tubular handling of NGAL resulting in its increased urinary excretion.

  14. In situ measurement of soil moisture and pore-water pressures in an 'incipient' landslide: Lake Tutira, New Zealand.

    Science.gov (United States)

    Hawke, Richard; McConchie, Jack

    2011-02-01

    The immediate cost of shallow regolith landslides in New Zealand has been estimated to exceed US$33M annually. Since the majority of these landslides occur during prolonged wet conditions, or intense rainstorms, moisture conditions are a critical control. The nature, dynamics, and character of soil moisture conditions, and the piezometric response to rainfall, have been recorded within an 'incipient' landslide for more than 5 years. The study site, on pastoral hill country within the Lake Tutira catchment in northern Hawkes Bay, is typical of large areas of New Zealand episodically affected by extensive landsliding. Detailed continuous measurements show that both the soil moisture and piezometric response within the regolith are highly storm- and site-specific. The development of positive pore pressures is infrequent; they form only during intense rainstorms, and persist for a short time. The hydraulic response of the soil is primarily a function of storm characteristics, but this response can be modified by antecedent moisture conditions, topographic position, and heterogeneity of soil properties. Stability analysis shows that most slopes in the study area are significantly steeper than can be explained by the frictional strength of the regolith. Measured hydraulic conditions also show that positive pore-water pressures alone do not trigger slope instability. A recent slope failure followed a period of extremely high antecedent moisture conditions, and occurred when maximum soil moisture conditions, though not pore-water pressures, were recorded. Increased moisture content of the regolith reduces matric tension, and therefore effective cohesion of the soil. This cohesion is critical to maintaining stability of the regolith on these slopes. Copyright © 2009 Elsevier Ltd. All rights reserved.

  15. Fault Growth and Propagation and its Effect on Surficial Processes within the Incipient Okavango Rift Zone, Northwest Botswana, Africa (Invited)

    Science.gov (United States)

    Atekwana, E. A.

    2010-12-01

    The Okavango Rift Zone (ORZ) is suggested to be a zone of incipient continental rifting occuring at the distal end of the southwestern branch of the East African Rift System (EARS), therefore providing a unique opportunity to investigate neotectonic processes during the early stages of rifting. We used geophysical (aeromagnetic, magnetotelluric), Shuttle Radar Tomography Mission, Digital Elevation Model (SRTM-DEM), and sedimentological data to characterize the growth and propagation of faults associated with continental extension in the ORZ, and to elucidate the interplay between neotectonics and surficial processes. The results suggest that: (1) fault growth occurs by along axis linkage of fault segments, (2) an immature border fault is developing through the process of “Fault Piracy” by fault-linkages between major fault systems, (3) significant discrepancies exits between the height of fault scarps and the throws across the faults compared to their lengths in the basement, (4) utilization of preexisting zones of weakness allowed the development of very long faults (> 25-100 km) at a very early stage of continental rifting, explaining the apparent paradox between the fault length versus throw for this young rift, (5) active faults are characterized by conductive anomalies resulting from fluids, whereas, inactive faults show no conductivity anomaly; and 6) sedimentlogical data reveal a major perturbation in lake sedimentation between 41 ka and 27 ka. The sedimentation perturbation is attributed to faulting associated with the rifting and may have resulted in the alteration of hydrology forming the modern day Okavango delta. We infer that this time period may represent the age of the latest rift reactivation and fault growth and propagation within the ORZ.

  16. Incipient Domestication Processes in Multicultural Contexts: A Case Study of Urban Parks in San Carlos de Bariloche (Argentina

    Directory of Open Access Journals (Sweden)

    Romina Betancurt

    2017-12-01

    urban parks are constructed cultural niches which, as in an agroforestry system, are scenarios which reveal processes of incipient domestication that reflect different cosmovisions and drivers typical of multicultural contexts.

  17. An underdamped stochastic resonance method with stable-state matching for incipient fault diagnosis of rolling element bearings

    Science.gov (United States)

    Lei, Yaguo; Qiao, Zijian; Xu, Xuefang; Lin, Jing; Niu, Shantao

    2017-09-01

    Most traditional overdamped monostable, bistable and even tristable stochastic resonance (SR) methods have three shortcomings in weak characteristic extraction: (1) their potential structures characterized by single stable-state type are insufficient to match with the complicated and diverse mechanical vibration signals; (2) they vulnerably suffer the interference from multiscale noise and largely depend on the help of highpass filters whose parameters are selected subjectively, probably resulting in false detection; and (3) their rescaling factors are fixed as constants generally, thereby ignoring the synergistic effect among vibration signals, potential structures and rescaling factors. These three shortcomings have limited the enhancement ability of SR. To explore the SR potential, this paper initially investigates the SR in a multistable system by calculating its output spectral amplification, further analyzes its output frequency response numerically, then examines the effect of both damping and rescaling factors on output responses and finally presents a promising underdamped SR method with stable-state matching for incipient bearing fault diagnosis. This method has three advantages: (1) the diversity of stable-state types in a multistable potential makes it easy to match with various vibration signals; (2) the underdamped multistable SR, equivalent to a moving nonlinear bandpass filter that is dependent on the rescaling factors, is able to suppress the multiscale noise; and (3) the synergistic effect among vibration signals, potential structures and rescaling and damping factors is achieved using quantum genetic algorithms whose fitness functions are new weighted signal-to-noise ratio (WSNR) instead of SNR. Therefore, the proposed method is expected to possess good enhancement ability. Simulated and experimental data of rolling element bearings demonstrate its effectiveness. The comparison results show that the proposed method is able to obtain higher

  18. Pattern of genetic differentiation of an incipient speciation process: The case of the high Andean killifish Orestias.

    Science.gov (United States)

    Guerrero-Jiménez, Claudia Jimena; Peña, Fabiola; Morales, Pamela; Méndez, Marco; Sallaberry, Michel; Vila, Irma; Poulin, Elie

    2017-01-01

    During the Pleistocene and Holocene, the southwest Andean Altiplano (17°-22°S) was affected by repeated fluctuations in water levels, high volcanic activity and major tectonic movements. In the early Holocene the humid Tauca phase shifted to the arid conditions that have lasted until the present, producing endorheic rivers, lakes, lagoons and wetlands. The endemic fish Orestias (Cyprinodontidae) represents a good model to observe the genetic differentiation that characterizes an incipient speciation process in allopatry since the morphospecies described inhabit a restricted geographic area, with present habitat fragmentation. The genetic diversity and population structure of four endemic morphospecies of Orestias (Cyprinodontidae) found in the Lauca National Park (LNP) analyzed with mitochondrial markers (Control Region) and eight microsatellites, revealed the existence of genetic groups that matches the fragmentation of these systems. High values of genetic and phylogeographic differentiation indices were observed between Chungará Lake and Piacota lagoon. The group composed of the Lauca River, Copapujo and Chuviri wetlands sampling sites showed a clear signal of expansion, with a star-like haplotype network. Levels of genetic differentiation were lower than in Chungará and Piacota, suggesting that these localities would have differentiated after the bottlenecks linked to the collapse of Parinacota volcano. The Parinacota sample showed a population signal that differed from the other localities revealing greater genetic diversity and a disperse network, presenting haplotypes shared with other LNP localities. A mixing pattern of the different genetic groups was evident using the microsatellite markers. The chronology of the vicariance events in LNP may indicate that the partition process of the Orestias populations was gradual. Considering this, and in view of the genetic results, we may conclude that the morphospecies from LNP are populations in ongoing

  19. Thermal hydraulic conditions inducing incipient cracking in the 900 MWe unit 93 D reactor coolant pump shafts

    International Nuclear Information System (INIS)

    Bore, C.

    1995-01-01

    From 1987, 900 MWe plant operating feedback revealed cracking in the lower part of the reactor coolant pump shafts, beneath the thermal ring. Metallurgical examinations established that this was due to a thermal fatigue phenomenon known as thermal crazing, occurring after a large number of cycles. Analysis of thermal hydraulic conditions initiating the cracks does not allow exact quantification of the thermal load inducing cracking. Only qualitative analyses are thus possible, the first of which, undertaken by the pump manufacturer, Jeumont Industrie, showed that the cracks could not be due to the major transients (stop-start, injection cut-off), which were too few in number. Another explanation was then put forward: the thermal ring, shrunk onto the shaft it is required to protect against thermal shocks, loosens to allow an alternating downflow of cold water from the shaft seals and an upflow of hot water from the primary system. However, approximate calculations showed that the flow involved would be too slight to initiate the cracking observed. A more stringent analysis undertaken with the 2D flow analysis code MELODIE subsequently refuted the possibility of alternating flows beneath the ring establishing that only a hot water upflow occurred due to a 'viscosity pump' phenomenon. Crack initiation was finally considered to be due to flowrate variations beneath the ring, with the associated temperature fluctuations. This flowrate fluctuation could be due to an unidentified transient phenomenon or to a variation in pump operating conditions. This analysis of the hydraulic conditions initiating the cracks disregards shaft surface residual stresses. These are tensile stresses and show that loads less penalizing than those initially retained could cause incipient cracking. Thermal ring modifications to reduce these risks were proposed and implemented. In addition, final metallurgical treatment of the shafts was altered and implemented. In addition, final metallurgical

  20. Experimental-theoretical approach to carbon monoxide density calculation at the incipient stage of the fire indoors

    Science.gov (United States)

    Puzach, S. V.; Suleykin, E. V.; Akperov, R. G.; Nguyen, T. D.

    2017-11-01

    A new experimental-theoretical approach to the toxic gases concentrations assessment in case of fire indoors is offered. The analytical formulas for calculation of CO average volume density are received. These formulas do not contain the geometrical sizes of the room and surfaces dimensions of combustible materials and, therefore, are valid under conditions of as a small-scale fire as a large-scale fire. A small-scale experimental installation for modeling fire thermal and gas dynamics in the closed or open thermodynamic system has been designed. The results of the experiments on determining dependencies of CO average volume density from average volume temperature and oxygen average volume density as well as dependencies of specific coefficients of CO emission and specific mass rates of the combustible material gasification from the time of tests during the burning of wood, transformer oil and PVC cables shield are presented. The results of numerical experiments on CO density calculation in small and large scale rooms using the proposed analytical solutions, integral, zone and field models for calculation of fire thermal and gas dynamics are presented. The comparison with the experimental data obtained by the authors and given in the literature has been performed. It is shown that CO density calculation in the full-scale room at the incipient stage of the fire can be carried out taking into account only the experimental dependences of CO from temperature or O2 density, that have been obtained from small-scale experiments. Therefore the solution of the equation of carbon monoxide mass conservation law is not necessary.

  1. Comparison between RVG UI sensor and Kodak InSight film for detection of incipient proximal caries

    Energy Technology Data Exchange (ETDEWEB)

    Matsuda, Yukiko; Hanazawa, Tomomi; Seki, Kenji; Araki, Kazuyuki; Okano, Tomohiro [Showa Univ., Tokyo (Japan). School of Dentistry

    2002-12-01

    The purpose of this study was to compare the efficacy of the four combination modes of Trophy Radio Visio Graphy (RVG) UI sensor (Trex-Trophy Radiology Inc., Marne-la-Valee, France) and Kodak InSight film (Eastman Kodak Co., Rochester, NY) for detecting proximal dental caries. Thirty extracted human upper premolars were selected. Of 60 surfaces, 25 had carious lesions in the form of small cavities, and the rest showed no evidence of caries as verified by a micro computed tomogram (micro CT; XCT Research SA+, Stratec Medizintechnik GmbH, Pforzheim, Germany). All teeth were radiographed with the paralleling technique (60 kV, 40 cm focus-to-sensor distance). Four combination modes (high-resolution caries mode-HRC; high-sensitivity caries mode-HSC; high-resolution periodontal mode-HRP; and high-resolution endo mode-HRE) were used. Exposure was set at 0.12 sec for HRC, 0.08 sec for HSC, 0.16 sec for HRP, 0.12 sec for HRE, and 0.16 sec for the Kodak InSight film. The resulting images were evaluated by three oral radiologists. The same three observers evaluated the digital images, and were allowed to use the contrast and brightness controls in doing so. Possible differences in receiver operating characteristic (ROC) curve areas among image modalities were assessed by the Friedman test. The mean ROC curve areas were 0.66{+-}0.11 for HRC, 0.78{+-}0.02 for HSC, 0.76{+-}0.04 for HRE, 0.77{+-}0.04 for HRP, and 0.71{+-}0.09 for the Kodak InSight film. There were no statistically significant differences between HRC, HSC, HRE, HRP and the Kodak InSight film in terms of proximal caries detection. The four modes of RVG UI system are each a viable alternative to intraoral film for the detection of incipient dental caries. (author)

  2. Pattern of genetic differentiation of an incipient speciation process: The case of the high Andean killifish Orestias

    Science.gov (United States)

    Guerrero-Jiménez, Claudia Jimena; Peña, Fabiola; Morales, Pamela; Méndez, Marco; Sallaberry, Michel; Vila, Irma; Poulin, Elie

    2017-01-01

    During the Pleistocene and Holocene, the southwest Andean Altiplano (17°-22°S) was affected by repeated fluctuations in water levels, high volcanic activity and major tectonic movements. In the early Holocene the humid Tauca phase shifted to the arid conditions that have lasted until the present, producing endorheic rivers, lakes, lagoons and wetlands. The endemic fish Orestias (Cyprinodontidae) represents a good model to observe the genetic differentiation that characterizes an incipient speciation process in allopatry since the morphospecies described inhabit a restricted geographic area, with present habitat fragmentation. The genetic diversity and population structure of four endemic morphospecies of Orestias (Cyprinodontidae) found in the Lauca National Park (LNP) analyzed with mitochondrial markers (Control Region) and eight microsatellites, revealed the existence of genetic groups that matches the fragmentation of these systems. High values of genetic and phylogeographic differentiation indices were observed between Chungará Lake and Piacota lagoon. The group composed of the Lauca River, Copapujo and Chuviri wetlands sampling sites showed a clear signal of expansion, with a star-like haplotype network. Levels of genetic differentiation were lower than in Chungará and Piacota, suggesting that these localities would have differentiated after the bottlenecks linked to the collapse of Parinacota volcano. The Parinacota sample showed a population signal that differed from the other localities revealing greater genetic diversity and a disperse network, presenting haplotypes shared with other LNP localities. A mixing pattern of the different genetic groups was evident using the microsatellite markers. The chronology of the vicariance events in LNP may indicate that the partition process of the Orestias populations was gradual. Considering this, and in view of the genetic results, we may conclude that the morphospecies from LNP are populations in ongoing

  3. Entre signo e significante: a esquizofrenia incipiente segundo Conrad Between sign and signifier: the incipient schizophrenia according to Conrad

    Directory of Open Access Journals (Sweden)

    Antônio Teixeira

    2006-06-01

    Full Text Available Ao tratar da pesquisa empreendida por J. Conrad sobre a esquizofrenia incipiente, esse artigo demonstra a atualidade desse estudo: destaca-se a abordagem estrutural do desencadeamento psicótico ali inaugurada antes mesmo de Lacan estender a perspectiva estruturalista à fenomenologia da clínica. Enfatiza-se a estratégia utilizada por Conrad, que propõe pensar o desencadeamento psicótico nos termos da estrutura formal da percepção delirante. Demonstra-se em que sentido a perspectiva de Conrad resgata a inteligibilidade do fenômeno psicótico, opondo-se à estratégia da fenomenologia compreensiva fundada por Jaspers, a qual relegava ao plano somático da causalidade física os fenômenos mentais destituídos de compreensão.By dealing with Conrad's research on incipient schizophrenia, this article demonstrates the actual relevance of the study: it highlights the structural approach of psychotic crisis inaugurated by him, even before Lacan expands the structuralist perspective to the clinic's phenomenology. The author emphasizes the strategy employed by Conrad, who proposes to discuss the origins of psychotic crisis in terms of the formal structure of the delirious perception. He shows therefore the way Conrad's perspective is able to recover the intelligibility of the psychotic phenomenon, in opposition to the strategy of comprehensive phenomenology founded by Jaspers, which relegates to the somatic plan of physical causality the mental occurrences deprived of comprehension.

  4. Short range order in amorphous polycondensates

    Energy Technology Data Exchange (ETDEWEB)

    Lamers, C.; Richter, D.; Schweika, W. [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Festkoerperforschung; Batoulis, J.; Sommer, K. [Bayer AG, Leverkusen (Germany); Cable, J.W. [Oak Ridge National Lab., TN (United States); Shapiro, S.M. [Brookhaven National Lab., Upton, NY (United States)

    1992-12-01

    The static coherent structure factors S(Q) of the polymer glass Bisphenol-A-Polycarbonate and its chemical variation Bisphenol-A- Polyctherkctone- both in differently deuterated versions- have been measured by spin polarized neutron scattering. The method of spin polarization analysis provided an experimental separation of coherent and incoherent scattering and a reliable intensity calibration. Results are compared to structure factors calculated for model structures which were obtained by ``amorphous cell`` computer simulations. In general reasonable agreement is found between experiment and simulation; however, certain discrepancies hint at an insufficient structural relaxation in the amorphous cell method. 15 refs, 1 fig, 1 tab.

  5. Aromatic Structure in Simulates Titan Aerosol

    Science.gov (United States)

    Trainer, Melissa G.; Loeffler, M. J.; Anderson, C. M.; Hudson, R. L.; Samuelson, R. E.; Moore, M. A.

    2011-01-01

    Observations of Titan by the Cassini Composite Infrared Spectrometer (CIRS) between 560 and 20 per centimeter (approximately 18 to 500 micrometers) have been used to infer the vertical variations of Titan's ice abundances, as well as those of the aerosol from the surface to an altitude of 300 km [1]. The aerosol has a broad emission feature centered approximately at 140 per centimeter (71 micrometers). As seen in Figure 1, this feature cannot be reproduced using currently available optical constants from laboratory-generated Titan aerosol analogs [2]. The far-IR is uniquely qualified for investigating low-energy vibrational motions within the lattice structures of COITIDlex aerosol. The feature observed by CIRS is broad, and does not likely arise from individual molecules, but rather is representative of the skeletal movements of macromolecules. Since Cassini's arrival at Titan, benzene (C6H6) has been detected in the atmosphere at ppm levels as well as ions that may be polycyclic aromatic hydrocarbons (PAHs) [3]. We speculate that the feature may be a blended composite that can be identified with low-energy vibrations of two-dimensional lattice structures of large molecules, such as PAHs or nitrogenated aromatics. Such structures do not dominate the composition of analog materials generated from CH4 and N2 irradiation. We are performing studies forming aerosol analog via UV irradiation of aromatic precursors - specifically C6H6 - to understand how the unique chemical architecture of the products will influence the observable aerosol characteristics. The optical and chemical properties of the aromatic analog will be compared to those formed from CH4/N2 mixtures, with a focus on the as-yet unidentified far-IR absorbance feature. Preliminary results indicate that the photochemically-formed aromatic aerosol has distinct chemical composition, and may incorporate nitrogen either into the ring structure or adjoined chemical groups. These compositional differences are

  6. Silicone elastomers with aromatic voltage stabilizers

    DEFF Research Database (Denmark)

    A Razak, Aliff Hisyam; Skov, Anne Ladegaard

    A method to synthesise a polydimethylsiloxane-polyphenylmethylsiloxane (PDMS-PPMS) copolymer with electron-trapping effects has been developed utilising a quickhydrosilylation reaction at ambient temperature and crosslinking via hydrosilylation by a vinyl-functional crosslinker. The mechanism...... of electron-trapping by aromatic compounds grafted to silicone backbones in a crosslinked PDMS is illustrated in Fig. 1. The electrical breakdown strength, the storage modulus and the loss modulus of the elastomer were investigated, as well as the excitation energy from the collision between electron carriers...... and benzene rings in PDMS-PPMS copolymer was measured by UV-vis spectroscopy. The developed elastomers were inherently soft with enhanced electrical breakdown strength due to delocalized pi-electrons of aromatic rings attached to the silicone backbone. The dielectric relative permittivity of PDMS...

  7. Detecting the building blocks of aromatics

    Science.gov (United States)

    Joblin, Christine; Cernicharo, José

    2018-01-01

    Interstellar clouds are sites of active organic chemistry (1). Many small, gasphase molecules are found in the dark parts of the clouds that are protected from ultraviolet (UV) photons, but these molecules photodissociate in the external layers of the cloud that are exposed to stellar radiation (see the photo). These irradiated regions are populated by large polycyclic aromatic hydrocarbons (PAHs) with characteristic infrared (IR) emission features. These large aromatics are expected to form from benzene (C6H6), which is, however, difficult to detect because it does not have a permanent dipole moment and can only be detected via its IR absorption transitions against a strong background source (2). On page 202 of this issue, McGuire et al. (3) report the detection of benzonitrile (c-C6H5CN) with radio telescopes. Benzonitrile likely forms in the reaction of CN with benzene; from its observation, it is therefore possible to estimate the abundance of benzene itself.

  8. Hydrocarbon fractions. Aromatic determination by mass spectrometry

    International Nuclear Information System (INIS)

    Anon.

    Analysis of hydrocarbon fractions by mass spectrometry using low energy electrons, for determination of aromatic hydrocarbons repartition, suitable for fraction with the following properties: boiling point up to 320 0 C, whithout olefine, sulfur content up to 0.1 per cent, boiling range up to 100 0 C, if the final temperature is 200 0 C, and up to 50 0 C, if over 200 0 C [fr

  9. Aromatic compounds from three Brazilian Lauraceae species

    Energy Technology Data Exchange (ETDEWEB)

    Batista, Andrea Nastri de Luca; Batista Junior, Joao Marcos; Lopez, Silvia Noeli; Furlan, Maysa; Cavalheiro, Alberto Jose; Silva, Dulce Helena Siqueira; Bolzani, Vanderlan da Silva [UNESP, Araraquara, SP (Brazil). Inst. de Quimica. Dept. de Quimica Organica; Nunomura, Sergio Massayoshi [Instituto Nacional de Pesquisa da Amazonia (INPA), Manaus, AM (Brazil). Dept. de Produtos Naturais; Yoshida, Massayoshi [Centro de Biotecnologia da Amazonia, Manaus, AM (Brazil)

    2010-07-01

    Phytochemical investigations on three Brazilian Lauraceae species from the Cerrado region of Sao Paulo State, Ocotea corymbosa (Meins) Mez., O. elegans Mez. and Persea pyrifolia Nees and Mart. ex Nees resulted in the isolation of flavonoids, an ester of the 4-O-E-caffeoylquinic acid, an aromatic sesquiterpene besides furofuran lignans. This is the first chemical study on the leaves of Ocotea elegans and O. corymbosa as well as the first report of non-volatile compounds from Persea pyrifolia. (author)

  10. Aromatic compounds from three Brazilian Lauraceae species

    International Nuclear Information System (INIS)

    Batista, Andrea Nastri de Luca; Batista Junior, Joao Marcos; Lopez, Silvia Noeli; Furlan, Maysa; Cavalheiro, Alberto Jose; Silva, Dulce Helena Siqueira; Bolzani, Vanderlan da Silva

    2010-01-01

    Phytochemical investigations on three Brazilian Lauraceae species from the Cerrado region of Sao Paulo State, Ocotea corymbosa (Meins) Mez., O. elegans Mez. and Persea pyrifolia Nees and Mart. ex Nees resulted in the isolation of flavonoids, an ester of the 4-O-E-caffeoylquinic acid, an aromatic sesquiterpene besides furofuran lignans. This is the first chemical study on the leaves of Ocotea elegans and O. corymbosa as well as the first report of non-volatile compounds from Persea pyrifolia. (author)

  11. Transformations of aromatic hydrocarbons over zeolites

    Czech Academy of Sciences Publication Activity Database

    Voláková, Martina; Žilková, Naděžda; Čejka, Jiří

    2008-01-01

    Roč. 34, 5-7 (2008), s. 439-454 ISSN 0922-6168 R&D Projects: GA ČR GA203/05/0197; GA AV ČR 1QS400400560; GA AV ČR KJB4040402 Institutional research plan: CEZ:AV0Z40400503 Keywords : aromatic hydrocarbons * zeolites * alkylation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.514, year: 2008

  12. Aromatics Oxidation and Soot Formation in Flames

    Energy Technology Data Exchange (ETDEWEB)

    Howard, J. B.; Richter, H.

    2005-03-29

    This project is concerned with the kinetics and mechanisms of aromatics oxidation and the growth process to polycyclic aromatic hydrocarbons (PAH) of increasing size, soot and fullerenes formation in flames. The overall objective of the experimental aromatics oxidation work is to extend the set of available data by measuring concentration profiles for decomposition intermediates such as phenyl, cyclopentadienyl, phenoxy or indenyl radicals which could not be measured with molecular-beam mass spectrometry to permit further refinement and testing of benzene oxidation mechanisms. The focus includes PAH radicals which are thought to play a major role in the soot formation process while their concentrations are in many cases too low to permit measurement with conventional mass spectrometry. The radical species measurements are used in critical testing and improvement of a kinetic model describing benzene oxidation and PAH growth. Thermodynamic property data of selected species are determined computationally, for instance using density functional theory (DFT). Potential energy surfaces are explored in order to identify additional reaction pathways. The ultimate goal is to understand the conversion of high molecular weight compounds to nascent soot particles, to assess the roles of planar and curved PAH and relationships between soot and fullerenes formation. The specific aims are to characterize both the high molecular weight compounds involved in the nucleation of soot particles and the structure of soot including internal nanoscale features indicative of contributions of planar and/or curved PAH to particle inception.

  13. The unique aromatic catabolic genes in sphingomonads degrading polycyclic aromatic hydrocarbons (PAHs).

    Science.gov (United States)

    Pinyakong, Onruthai; Habe, Hiroshi; Omori, Toshio

    2003-02-01

    Many members of the sphingomonad genus isolated from different geological areas can degrade a wide variety of polycyclic aromatic hydrocarbons (PAHs) and related compounds. These sphingomonads such as Sphingobium yanoikuyae strain B1, Novosphingobium aromaticivorans strain F199, and Sphingobium sp. strain P2 have been found to possess a unique group of genes for aromatic degradation, which are distantly related with those in pseudomonads and other genera reported so far both in sequence homology and gene organization. Genes for aromatics degradation in these sphingomonads are complexly arranged; the genes necessary for one degradation pathway are scattered through several clusters. These aromatic catabolic gene clusters seem to be conserved among many other sphingomonads such as Sphingobium yanoikuyae strain Q1, Sphingomonas paucimobilis strain TNE12, S. paucimobilis strain EPA505, Sphingobium agrestis strain HV3, and Sphingomonas chungbukensis strain DJ77. Furthermore, some genes for naphthalenesulfonate degradation found in Sphingomonas xenophaga strain BN6 also share a high sequence homology with their homologues found in these sphingomonads. On the other hand, protocatechuic catabolic gene clusters found in fluorene-degrading Sphingomonas sp. strain LB126 appear to be more closely related with those previously found in lignin-degrading S. paucimobilis SYK-6 than the genes in this group of sphingomonads. This review summarizes the information on the distribution of these strains and relationships among their aromatic catabolic genes.

  14. Strong CH/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size.

    Science.gov (United States)

    Veljković, Dušan Ž

    2018-03-01

    Energies of CH/O interactions between water molecule and polycyclic aromatic hydrocarbons with a different number of aromatic rings were calculated using ab initio calculations at MP2/cc-PVTZ level. Results show that an additional aromatic ring in structure of polycyclic aromatic hydrocarbons significantly strengthens CH/O interactions. Calculated interaction energies in optimized structures of the most stable tetracene/water complex is -2.27 kcal/mol, anthracene/water is -2.13 kcal/mol and naphthalene/water is -1.97 kcal/mol. These interactions are stronger than CH/O contacts in benzene/water complex (-1.44 kcal/mol) while CH/O contacts in tetracene/water complex are even stronger than CH/O contacts in pyridine/water complexes (-2.21 kcal/mol). Electrostatic potential maps for different polycyclic aromatic hydrocarbons were calculated and used to explain trends in the energies of interactions. Copyright © 2017 Elsevier Inc. All rights reserved.

  15. Can Monitoring Fetal Intestinal Inflammation Using Heart Rate Variability Analysis Signal Incipient Necrotizing Enterocolitis of the Neonate?

    Science.gov (United States)

    Liu, Hai Lun; Garzoni, Luca; Herry, Christophe; Durosier, Lucien Daniel; Cao, Mingju; Burns, Patrick; Fecteau, Gilles; Desrochers, André; Patey, Natalie; Seely, Andrew J E; Faure, Christophe; Frasch, Martin G

    2016-04-01

    Necrotizing enterocolitis of the neonate is an acute inflammatory intestinal disease that can cause necrosis and sepsis. Chorioamnionitis is a risk factor of necrotizing enterocolitis. The gut represents the biggest vagus-innervated organ. Vagal activity can be measured via fetal heart rate variability. We hypothesized that fetal heart rate variability can detect fetuses with incipient gut inflammation. Prospective animal study. University research laboratory. Chronically instrumented near-term fetal sheep (n = 21). Animals were surgically instrumented with vascular catheters and electrocardiogram to allow manipulation and recording from nonanesthetized animals. In 14 fetal sheep, inflammation was induced with lipopolysaccharide (IV) to mimic chorioamnionitis. Fetal arterial blood samples were drawn at selected time points over 54 hours post lipopolysaccharide for blood gas and cytokines (interleukin-6 and tumor necrosis factor-α enzymelinked immunosorbent assay). Fetal heart rateV was quantified throughout the experiment. The time-matched fetal heart rate variability measures were correlated to the levels of interleukin-6 and tumor necrosis factor-α. Upon necropsy, ionized calcium binding adaptor molecule 1+ (Iba1+), CD11c+ (M1), CD206+ (M2 macrophages), and occludin (leakiness marker) immunofluorescence in the terminal ileum was quantified along with regional Iba1+ signal in the brain (microglia). Interleukin-6 peaked at 3 hours post lipopolysaccharide accompanied by mild cardiovascular signs of sepsis. At 54 hours, we identified an increase in Iba1+ and, specifically, M1 macrophages in the ileum accompanied by increased leakiness, with no change in Iba1 signal in the brain. Preceding this change on tissue level, at 24 hours, a subset of nine fetal heart rate variability measures correlated exclusively to the Iba+ markers of ileal, but not brain, inflammation. An additional fetal heart rate variability measure, mean of the differences of R-R intervals

  16. Comparison between RVG UI sensor and Kodak InSight film for detection of incipient proximal caries

    International Nuclear Information System (INIS)

    Matsuda, Yukiko; Hanazawa, Tomomi; Seki, Kenji; Araki, Kazuyuki; Okano, Tomohiro

    2002-01-01

    The purpose of this study was to compare the efficacy of the four combination modes of Trophy Radio Visio Graphy (RVG) UI sensor (Trex-Trophy Radiology Inc., Marne-la-Valee, France) and Kodak InSight film (Eastman Kodak Co., Rochester, NY) for detecting proximal dental caries. Thirty extracted human upper premolars were selected. Of 60 surfaces, 25 had carious lesions in the form of small cavities, and the rest showed no evidence of caries as verified by a micro computed tomogram (micro CT; XCT Research SA+, Stratec Medizintechnik GmbH, Pforzheim, Germany). All teeth were radiographed with the paralleling technique (60 kV, 40 cm focus-to-sensor distance). Four combination modes (high-resolution caries mode-HRC; high-sensitivity caries mode-HSC; high-resolution periodontal mode-HRP; and high-resolution endo mode-HRE) were used. Exposure was set at 0.12 sec for HRC, 0.08 sec for HSC, 0.16 sec for HRP, 0.12 sec for HRE, and 0.16 sec for the Kodak InSight film. The resulting images were evaluated by three oral radiologists. The same three observers evaluated the digital images, and were allowed to use the contrast and brightness controls in doing so. Possible differences in receiver operating characteristic (ROC) curve areas among image modalities were assessed by the Friedman test. The mean ROC curve areas were 0.66±0.11 for HRC, 0.78±0.02 for HSC, 0.76±0.04 for HRE, 0.77±0.04 for HRP, and 0.71±0.09 for the Kodak InSight film. There were no statistically significant differences between HRC, HSC, HRE, HRP and the Kodak InSight film in terms of proximal caries detection. The four modes of RVG UI system are each a viable alternative to intraoral film for the detection of incipient dental caries. (author)

  17. Metabolism and Biomarkers of Heterocyclic Aromatic Amines in Molecular Epidemiology Studies: Lessons Learned from Aromatic Amines

    Science.gov (United States)

    2011-01-01

    Aromatic amines and heterocyclic aromatic amines (HAAs) are structurally related classes of carcinogens that are formed during the combustion of tobacco or during the high-temperature cooking of meats. Both classes of procarcinogens undergo metabolic activation by N-hydroxylation of the exocyclic amine group, to produce a common proposed intermediate, the arylnitrenium ion, which is the critical metabolite implicated in toxicity and DNA damage. However, the biochemistry and chemical properties of these compounds are distinct and different biomarkers of aromatic amines and HAAs have been developed for human biomonitoring studies. Hemoglobin adducts have been extensively used as biomarkers to monitor occupational and environmental exposures to a number of aromatic amines; however, HAAs do not form hemoglobin adducts at appreciable levels and other biomarkers have been sought. A number of epidemiologic studies that have investigated dietary consumption of well-done meat in relation to various tumor sites reported a positive association between cancer risk and well-done meat consumption, although some studies have shown no associations between well-done meat and cancer risk. A major limiting factor in most epidemiological studies is the uncertainty in quantitative estimates of chronic exposure to HAAs and, thus, the association of HAAs formed in cooked meat and cancer risk has been difficult to establish. There is a critical need to establish long-term biomarkers of HAAs that can be implemented in molecular epidemioIogy studies. In this review article, we highlight and contrast the biochemistry of several prototypical carcinogenic aromatic amines and HAAs to which humans are chronically exposed. The biochemical properties and the impact of polymorphisms of the major xenobiotic-metabolizing enzymes on the biological effects of these chemicals are examined. Lastly, the analytical approaches that have been successfully employed to biomonitor aromatic amines and HAAs, and

  18. Individual-Based Modeling Approach to Assessment of the Impacts of Landscape Complexity and Climate on Dispersion, Detectability and Fate of Incipient Medfly Populations

    Directory of Open Access Journals (Sweden)

    Slawomir A. Lux

    2018-01-01

    Full Text Available The objective of the presented study was to demonstrate the potential of a bottom-up “ethological” approach and individual-based model of Markov-like stochastic processes, employed to gain insights into the factors driving behavior and fate of the invasive propagule, which determine the initial stages of pest invasion and “cryptic” existence of the localized, ultra-low density incipient pest populations. The applied model, PESTonFARM, is driven by the parameters derived directly from the behavior and biology of the target insect species, and spatiotemporal traits of the local terrain and climate. The model projections are actively generated by behavior of the primary causative actors of the invasion processes—individual “virtual” insects—members of the initial propagules or incipient populations. Algorithms of the model were adjusted to reflect behavior and ecology of the Mediterranean fruit fly, Ceratitis capitata, used as a case-example in the presented study. The model was parametrized based on compiled published experimental information about C. capitata behavior and development, and validated using published data from dispersion and trapping studies. The model reliably simulated behavior, development and dispersion of individual members of an invasive cohort, and allowed to quantify pest establishment and detection chances in landscapes of varying spatiotemporal complexity, host availability and climates. The results support the common view that, under optimal conditions (farmland with continuous fruit availability and suitable climate, even a single propagule of medium size (100 females usually results in pest establishment and detection within the first year post-invasion. The results demonstrate, however, that under specific sub-optimal conditions determined by the local climate, weather fluctuations and landscape topography (e.g., sub-urban, the incipient cryptic populations may occasionally continue for several

  19. Prevalencia de lesiones incipientes de caries dental en niños escolares Prevalence of incipient lesions of dental caries in school children

    Directory of Open Access Journals (Sweden)

    Nayda Nasco Hidalgo

    2008-06-01

    Full Text Available OBJETIVOS: determinar la prevalencia de lesiones incipientes de caries dental en los niños de 6-11 años de la escuela primaria "José A Echeverría," municipio Plaza de la Revolución en el período de enero a diciembre del 2006, identificar en el grupo estudiado, la frecuencia de niños según número de lesiones incipientes y la frecuencia de lesiones incipientes por ubicación del diente en la arcada y por superficie dentaria. MÉTODOS: se realizó un estudio observacional descriptivo de corte transversal, el universo estuvo integrado por todos los niños que estuvieran en esas edades y que cumplieran con los criterios de inclusión, para un total de 236, los cuales fueron examinados al aire libre y con luz natural, utilizando el método visual- táctil suave. Los dientes se limpiaron con algodón y se secaron con peras de aire para detectar la presencia de lesiones incipientes de caries, las cuales fueron señalizadas en un modelo de dentigrama, en el lugar correspondiente a la superficie afectada. RESULTADOS: se halló que el 22,5 % de los escolares examinados presentaba estas lesiones, de ellos el 60,1 % correspondió al sexo femenino; el 19,5 % del total de niños presentó una lesión y sólo el 3% tenia dos lesiones incipientes de caries dental; el 79,2 % de las mismas se encontraron en los dientes posteriores, fueron las superficies lisas las más afectadas con un 45,3 %. CONCLUSIONES: Alrededor de la cuarta parte de los niños estudiados presentaron lesiones incipientes de caries, siendo el sexo femenino el más afectado. Del total de niños que poseían lesiones incipientes, la mayor cifra correspondió a los que presentaban una lesión. Los dientes posteriores fueron los más afectados por lesiones incipientes. Las superficies lisas mostraron más lesiones incipientes que las oclusales y proximalesOBJECTIVES: to determine the prevalence of incipient lesions of dental caries in children aged 6-11 of "José A Echeverría" Primary

  20. A high sensibility technique to detect the incipient defects in high tension bushings; Una tecnica de alta sensibilidad para detectar defectos incipientes en boquillas de alta tension

    Energy Technology Data Exchange (ETDEWEB)

    Robles Pimentel, Edgar; Mestizo Rivera, Antolin; Romero Camberos, Ramon [Instituto de Investigaciones Electricas, Cuernavaca (Mexico)

    1995-12-31

    In this article a testing technique to locate incipient faults in transformer bushings is reported, specifically the one related to the internal disconnection of the capacitive tap, which is exemplified with a device having a problem of this kind. [Espanol] En el presente articulo se reporta una tecnica de prueba para localizar fallas incipientes en las boquillas de los transformadores, especificamente la relacionada con la desconexion interna del tap capacitivo, lo cual se ejemplifica con un dispositivo que padece un problema de ese tipo.

  1. Six-Membered Aromatic Polyazides: Synthesis and Application

    OpenAIRE

    Sergei V. Chapyshev

    2015-01-01

    Aromatic polyazides are widely used as starting materials in organic synthesis and photochemical studies, as well as photoresists in microelectronics and as cross-linking agents in polymer chemistry. Some aromatic polyazides possess high antitumor activity, while many others are of considerable interest as high-energy materials and precursors of high-spin nitrenes and C3N4 carbon nitride nanomaterials. The use of aromatic polyazides in click-reactions may be a new promising direction in the d...

  2. Mechanisms for polycyclic aromatic hydrocarbon degradation by ligninolytic fungi.

    OpenAIRE

    Hammel, K E

    1995-01-01

    Ligninolytic fungi accomplish the partial degradation of numerous aromatic organopollutants. Their ability to degrade polycyclic aromatic hydrocarbons (PAHs) is particularly interesting because eukaryotes were previously considered to be unable to cleave fused-ring aromatics. Recent results indicate that extracellular peroxidases of these fungi are responsible for the initial oxidation of PAHs. Fungal lignin peroxidases oxidize certain PAHs directly, whereas fungal manganese peroxidases co-ox...

  3. Aromatic plant production on metal contaminated soils

    International Nuclear Information System (INIS)

    Zheljazkov, Valtcho D.; Craker, Lyle E.; Xing Baoshan; Nielsen, Niels E.; Wilcox, Andrew

    2008-01-01

    Field and container experiments were conducted to assess the feasibility of growing aromatic crops in metal contaminated areas and the effect of metals on herbage and oil productivity. The field experiments were conducted in the vicinities of the Non-Ferrous Metals Combine (Zn-Cu smelter) near Plovdiv, Bulgaria using coriander, sage, dill, basil, hyssop, lemon balm, and chamomile grown at various distances from the smelter. Herbage essential oil yields of basil, chamomile, dill, and sage were reduced when they were grown closer to the smelter. Metal removal from the site with the harvestable plant parts was as high as 180 g ha -1 for Cd, 660 g ha -1 for Pb, 180 g ha -1 for Cu, 350 g ha -1 for Mn, and 205 g ha -1 for Zn. Sequential extraction of soil demonstrated that metal fractionation was affected by the distance to the smelter. With decreasing distance to the smelter, the transfer factor (TF) for Cu and Zn decreased but increased for Cd, while the bioavailability factor (BF) for Cd, Pb, Cu, Mn, and Zn decreased. Scanning electron microscopy and X-ray microanalyses of contaminated soil verified that most of the Pb, Cd, Mn, Cu, and Zn were in the form of small (< 1 μm) particles, although there were larger particles (1-5 μm) with high concentrations of individual metals. This study demonstrated that high concentrations of heavy metals in soil or growth medium did not result in metal transfer into the essential oil. Of the tested metals, only Cu at high concentrations may reduce oil content. Our results demonstrated that aromatic crops may not have significant phytoremediation potential, but growth of these crops in metal contaminated agricultural soils is a feasible alternative. Aromatic crops can provide economic return and metal-free final product, the essential oil

  4. Aromatic plant production on metal contaminated soils

    Energy Technology Data Exchange (ETDEWEB)

    Zheljazkov, Valtcho D. [Mississippi State, Department of Plant and Soil Sciences and North Mississippi Research and Extension Center, 5421 Highway 145 South, Verona, MS 38879 (United States)], E-mail: vj40@pss.msstate.edu; Craker, Lyle E.; Xing Baoshan [Department of Plant and Soil Sciences, 12 Stockbridge Hall, University of Massachusetts, Amherst, MA 01003 (United States); Nielsen, Niels E. [Plant Nutrition and Soil Fertility Lab, Department of Agricultural Sciences, Royal Veterinary and Agricultural University, Thorvaldsensvej 40, DK1871, Copenhagen (Denmark); Wilcox, Andrew [Harper Adams University College, Newport, Shropshire, TF10 8NB (United Kingdom)

    2008-06-01

    Field and container experiments were conducted to assess the feasibility of growing aromatic crops in metal contaminated areas and the effect of metals on herbage and oil productivity. The field experiments were conducted in the vicinities of the Non-Ferrous Metals Combine (Zn-Cu smelter) near Plovdiv, Bulgaria using coriander, sage, dill, basil, hyssop, lemon balm, and chamomile grown at various distances from the smelter. Herbage essential oil yields of basil, chamomile, dill, and sage were reduced when they were grown closer to the smelter. Metal removal from the site with the harvestable plant parts was as high as 180 g ha{sup -1} for Cd, 660 g ha{sup -1} for Pb, 180 g ha{sup -1} for Cu, 350 g ha{sup -1} for Mn, and 205 g ha{sup -1} for Zn. Sequential extraction of soil demonstrated that metal fractionation was affected by the distance to the smelter. With decreasing distance to the smelter, the transfer factor (TF) for Cu and Zn decreased but increased for Cd, while the bioavailability factor (BF) for Cd, Pb, Cu, Mn, and Zn decreased. Scanning electron microscopy and X-ray microanalyses of contaminated soil verified that most of the Pb, Cd, Mn, Cu, and Zn were in the form of small (< 1 {mu}m) particles, although there were larger particles (1-5 {mu}m) with high concentrations of individual metals. This study demonstrated that high concentrations of heavy metals in soil or growth medium did not result in metal transfer into the essential oil. Of the tested metals, only Cu at high concentrations may reduce oil content. Our results demonstrated that aromatic crops may not have significant phytoremediation potential, but growth of these crops in metal contaminated agricultural soils is a feasible alternative. Aromatic crops can provide economic return and metal-free final product, the essential oil.

  5. Aromatic plant production on metal contaminated soils.

    Science.gov (United States)

    Zheljazkov, Valtcho D; Craker, Lyle E; Xing, Baoshan; Nielsen, Niels E; Wilcox, Andrew

    2008-06-01

    Field and container experiments were conducted to assess the feasibility of growing aromatic crops in metal contaminated areas and the effect of metals on herbage and oil productivity. The field experiments were conducted in the vicinities of the Non-Ferrous Metals Combine (Zn-Cu smelter) near Plovdiv, Bulgaria using coriander, sage, dill, basil, hyssop, lemon balm, and chamomile grown at various distances from the smelter. Herbage essential oil yields of basil, chamomile, dill, and sage were reduced when they were grown closer to the smelter. Metal removal from the site with the harvestable plant parts was as high as 180 g ha(-1) for Cd, 660 g ha(-1) for Pb, 180 g ha(-1) for Cu, 350 g ha(-1) for Mn, and 205 g ha(-1) for Zn. Sequential extraction of soil demonstrated that metal fractionation was affected by the distance to the smelter. With decreasing distance to the smelter, the transfer factor (TF) for Cu and Zn decreased but increased for Cd, while the bioavailability factor (BF) for Cd, Pb, Cu, Mn, and Zn decreased. Scanning electron microscopy and X-ray microanalyses of contaminated soil verified that most of the Pb, Cd, Mn, Cu, and Zn were in the form of small (metals. This study demonstrated that high concentrations of heavy metals in soil or growth medium did not result in metal transfer into the essential oil. Of the tested metals, only Cu at high concentrations may reduce oil content. Our results demonstrated that aromatic crops may not have significant phytoremediation potential, but growth of these crops in metal contaminated agricultural soils is a feasible alternative. Aromatic crops can provide economic return and metal-free final product, the essential oil.

  6. Petroleum and individual polycyclic aromatic hydrocarbons

    Science.gov (United States)

    Albers, Peter H.; Hoffman, David J.; Rattner, Barnett A.; Burton, G. Allen; Cairns, John

    1995-01-01

    Crude petroleum, refined-petroleum products, and individual polycyclic aromatic hydrocarbons (PAHs) contained within petroleum are found throughout the world. their presence has been detected in living and nonliving components of ecosystems. Petroleum can be an environmental hazard for wild animals and plants. Individual PAHs are also hazardous to wildlife, but they are most commonly associated with human illnesses. Because petroleum is a major environmental source of these PAHs, petroleum and PAHs are jointly presented in this chapter. Composition, sources, environmental fate, and toxic effects on all living components of aquatic and terrestrial environments are addessed.

  7. Polycyclic aromatic hydrocarbons profile of kitchen dusts.

    Science.gov (United States)

    Iwegbue, Chukwujindu M A

    2011-03-01

    Concentrations and profiles of polycyclic aromatic hydrocarbons (PAHs) were determined in thirty dust samples collected from kitchens that use wood cook system (WCS), kerosene stove cook system (KSCS) and butane gas cook system (BGCS). The total PAHs concentrations ranged from 52 to 497, 39 to 96 and 37 to 155 μg kg(-1) for WCS, KSCS and BGCS respectively. The results indicate predominance of lower molecular weight (2-3 rings) over higher molecular weight PAHs and users of wood cook system are more exposed to higher levels of PAHs than the users of either kerosene cook system or butane gas cook system.

  8. Aromatics oxidation and soot formation in flames

    Energy Technology Data Exchange (ETDEWEB)

    Howard, J.B.; Pope, C.J.; Shandross, R.A.; Yadav, T. [Massachusetts Institute of Technology, Cambridge (United States)

    1993-12-01

    This project is concerned with the kinetics and mechanisms of aromatics oxidation and soot and fullerenes formation in flames. The scope includes detailed measurements of profiles of stable and radical species concentrations in low-pressure one-dimensional premixed flames. Intermediate species identifications and mole fractions, fluxes, and net reaction rates calculated from the measured profiles are used to test postulated reaction mechanisms. Particular objectives are to identify and to determine or confirm rate constants for the main benzene oxidation reactions in flames, and to characterize fullerenes and their formation mechanisms and kinetics.

  9. Microbial degradation of polycyclic aromatic hydrocarbons

    International Nuclear Information System (INIS)

    Volkering, F.; Breure, A.M.; Andel, J.G. van

    1992-01-01

    Polycyclic aromatic hydrocarbons (PAH) are hazardous compounds originating from oil, tar, creosote, or from incomplete combustion of fossil fuels. Application of biotechnological techniques for remediation of polluted soils from PAH demonstrated that the high molecular compounds are degraded very slowly, and that the residual concentration of PAH often is too high to permit application of the treated soil. Investigations were started to establish process parameters for optimal biodegradation of PAH. The aim is to achieve a relation between the physical properties of PAH and the biodegradation kinetics in different matrices, in order to identify applicability of biotechnological cleanup methods for waste streams and polluted soil. (orig.) [de

  10. Aromatic metabolism of filamentous fungi in relation to the presence of aromatic compounds in plant biomass

    NARCIS (Netherlands)

    Mäkelä, Miia R; Marinović, Mila; Nousiainen, Paula; Liwanag, April J M; Benoit, Isabelle; Sipilä, Jussi; Hatakka, Annele; de Vries, Ronald P; Hildén, Kristiina S

    2015-01-01

    The biological conversion of plant lignocellulose plays an essential role not only in carbon cycling in terrestrial ecosystems but also is an important part of the production of second generation biofuels and biochemicals. The presence of the recalcitrant aromatic polymer lignin is one of the major

  11. Combinations of Aromatic and Aliphatic Radiolysis.

    Science.gov (United States)

    LaVerne, Jay A; Dowling-Medley, Jennifer

    2015-10-08

    The production of H(2) in the radiolysis of benzene, methylbenzene (toluene), ethylbenzene, butylbenzene, and hexylbenzene with γ-rays, 2-10 MeV protons, 5-20 MeV helium ions, and 10-30 MeV carbon ions is used as a probe of the overall radiation sensitivity and to determine the relative contributions of aromatic and aliphatic entities in mixed hydrocarbons. The addition of an aliphatic side chain with progressively from one to six carbon lengths to benzene increases the H(2) yield with γ-rays, but the yield seems to reach a plateau far below that found from a simple aliphatic such as cyclohexane. There is a large increase in H(2) with LET (linear energy transfer) for all of the substituted benzenes, which indicates that the main process for H(2) formation is a second-order process and dominated by the aromatic entity. The addition of a small amount of benzene to cyclohexane can lower the H(2) yield from the value expected from a simple mixture law. A 50:50% volume mixture of benzene-cyclohexane has essentially the same H(2) yield as cyclohexylbenzene at a wide variation in LET, suggesting that intermolecular energy transfer is as efficient as intramolecular energy transfer.

  12. Zirconacyclopentadiene-annulated polycyclic aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Kiel, Gavin R.; Ziegler, Micah S.; Tilley, T. Don [Department of Chemistry, University of California, Berkeley, CA (United States)

    2017-04-18

    Syntheses of large polycyclic aromatic hydrocarbons (PAHs) and graphene nanostructures demand methods that are capable of selectively and efficiently fusing large numbers of aromatic rings, yet such methods remain scarce. Herein, we report a new approach that is based on the quantitative intramolecular reductive cyclization of an oligo(diyne) with a low-valent zirconocene reagent, which gives a PAH with one or more annulated zirconacyclopentadienes (ZrPAHs). The efficiency of this process is demonstrated by a high-yielding fivefold intramolecular coupling to form a helical ZrPAH with 16 fused rings (from a precursor with no fused rings). Several other PAH topologies are also reported. Protodemetalation of the ZrPAHs allowed full characterization (including by X-ray crystallography) of PAHs containing one or more appended dienes with the ortho-quinodimethane (o-QDM) structure, which are usually too reactive for isolation and are potentially valuable for the fusion of additional rings by Diels-Alder reactions. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. High atmosphere–ocean exchange of semivolatile aromatic hydrocarbons

    KAUST Repository

    González-Gaya, Belén

    2016-05-16

    Polycyclic aromatic hydrocarbons, and other semivolatile aromatic-like compounds, are an important and ubiquitous fraction of organic matter in the environment. The occurrence of semivolatile aromatic hydrocarbons is due to anthropogenic sources such as incomplete combustion of fossil fuels or oil spills, and other biogenic sources. However, their global transport, fate and relevance for the carbon cycle have been poorly assessed, especially in terms of fluxes. Here we report a global assessment of the occurrence and atmosphere-ocean fluxes of 64 polycyclic aromatic hydrocarbons analysed in paired atmospheric and seawater samples from the tropical and subtropical Atlantic, Pacific and Indian oceans. The global atmospheric input of polycyclic aromatic hydrocarbons to the global ocean is estimated at 0.09 Tg per month, four times greater than the input from the Deepwater Horizon spill. Moreover, the environmental concentrations of total semivolatile aromatic-like compounds were 10 2 -10 3 times higher than those of the targeted polycyclic aromatic hydrocarbons, with a relevant contribution of an aromatic unresolved complex mixture. These concentrations drive a large global deposition of carbon, estimated at 400 Tg C yr -1, around 15% of the oceanic CO2 uptake. © 2016 Macmillan Publishers Limited.

  14. Metal Triflates for the Production of Aromatics from Lignin

    NARCIS (Netherlands)

    Deuss, Peter J.; Lahive, Ciaran W.; Lancefield, Christopher S.; Westwood, Nicholas J.; Kamer, Paul C. J.; Barta, Katalin; de Vries, Johannes G.

    2016-01-01

    The depolymerization of lignin into valuable aromatic chemicals is one of the key goals towards establishing economically viable biorefineries. In this contribution we present a simple approach for converting lignin to aromatic monomers in high yields under mild reaction conditions. The methodology

  15. A Review of Polycyclic Aromatic Hydrocarbons and Heavy Metal ...

    African Journals Online (AJOL)

    A Review of Polycyclic Aromatic Hydrocarbons and Heavy Metal Contamination of Fish from Fish Farms. ... Journal of Applied Sciences and Environmental Management ... Polycyclic aromatic hydrocarbons (PAHs) and heavy metals contribute to pollutants in aquaculture facilities and thus need to be further investigated.

  16. Polycyclic Aromatic Hydrocarbons in Air and their Toxic Potency

    Indian Academy of Sciences (India)

    Among the urban air pollutants, polycyclic aromatic hydrocar- bons (P AHs) are a large group of over 100 different chemical compounds with 2 to 7 aromatic rings. Large quantities of such compounds are released into environment by various human activities. Recently PAHs in the environment have become.

  17. A feasibility study on identification of Basmati (aromatic) rice using ...

    Indian Academy of Sciences (India)

    The shift in transplantation in temporal domain and difference in canopy volume formed the basis of characterization of rice crop into two different varieties namely aromatic and non-aromatic. Multitemporal HH polarization data along with rate of change of cross polarization ratio (HH/HV) from July to September 2011 was ...

  18. Laboratory Investigation of Organic Aerosol Formation from Aromatic Hydrocarbons

    Science.gov (United States)

    Molina, Luisa T.; Molina, Mario J.; Zhang, Renyi

    2006-08-23

    Our work for this DOE funded project includes: (1) measurements of the kinetics and mechanism of the gas-phase oxidation reactions of the aromatic hydrocarbons initiated by OH; (2) measurements of aerosol formation from the aromatic hydrocarbons; and (3) theoretical studies to elucidate the OH-toluene reaction mechanism using quantum-chemical and rate theories.

  19. Continuous group and electron-count rules in aromaticity

    Indian Academy of Sciences (India)

    Pradeep Kumar

    2018-02-07

    Feb 7, 2018 ... ues of aromatic indexes, like rig current and resonance energy do differ for benzene and toluene. As soon as aromaticity in inorganic compounds had started to sur- face, a search for similar electron count rules like Hückel rule also started. For example, when fullerene was dis- covered and found to have ...

  20. C-Nucleosides Derived from Simple Aromatic Hydrocarbons

    OpenAIRE

    Chaudhuri, Narayan C.; Ren, Rex X.-F.; Kool, Eric T.

    1997-01-01

    We describe the synthesis, structure and DNA incorporation of a class of novel aromatic C-deoxynucleosides in which benzenes and larger polycyclic aromatics serve as DNA base analogs. Novel approaches have been developed for glycosidic bond formation and for epimenzation of the anomeric substitutents to β-configuration, and we describe some of the properties of such compounds in DNA.

  1. Delayed fluorescence from upper excited singlet states of aromatic ketones

    International Nuclear Information System (INIS)

    Nickel, B.; Roden, G.

    1980-01-01

    With liquid solutions of the aromatic ketones anthraquinone and xanthone, a P-type delayed fluorescence from upper excited singlet states, resulting from triplet-triplet annihilation, has been observed. Some peculiarities of the triplet-triplet annihilation of aromatic ketones are discussed. (orig.)

  2. Application of aromatization catalyst in synthesis of carbon nanotubes

    Indian Academy of Sciences (India)

    In a typical chemical vapour deposition (CVD) process for synthesizing carbon nanotubes (CNTs), it was found that the aromatization catalysts could promote effectively the formation of CNT. The essence of this phenomenon was attributed to the fact that the aromatization catalyst can accelerate the ...

  3. Proximate Composition, Mineral Content and Fatty Acids Analyses of Aromatic and Non-Aromatic Indian Rice

    Directory of Open Access Journals (Sweden)

    Deepak Kumar Verma

    2017-01-01

    Full Text Available Awareness on nutritive value and health benefits of rice is of vital importance in order to increase the consumption of rice in daily diet of the human beings. In this study, a total of six aromatic and two non-aromatic rice accessions grown in India were analysed for their nutritional quality attributes including proximate composition, mineral contents and fatty acids. Data with three replications were used to measure Pearson's simple correlation co-efficient in order to establish the relationship among various nutritional quality attributes. The result on proximate composition showed that Govind Bhog had the highest moisture (13.57% and fat (0.92% content, which signifies its tasty attribute. Badshah Bhog exhibited the highest fibre content (0.85%, carbohydrate content (82.70% and food energy (365.23 kCal per 100 g. Among the minerals, the higher Ca (98.75 mg/kg, Zn (17.00 mg/kg and Fe (31.50 mg/kg were in Gopal Bhog, whereas the highest Na (68.85 mg/kg was in Badshah Bhog, the highest K (500.00 mg/kg was in Swetganga, Khushboo and Sarbati. The highest contents of unsaturated fatty acids viz. oleic acid (49.14%, linoleic acid (46.99% and linolenic acid (1.27% were found in Sarbati, whereas the highest content of saturated fatty acids viz. myristic acid (4.60% and palmitic acid (31.91% were found in Govind Bhog and stearic acid (6.47% in Todal. The identified aromatic rice accessions Gopal Bhog, Govind Bhog and Badshah Bhog and non-aromatic rice accession Sarbati were found nutritionally superior among all eight tested accessions. The nutritional quality oriented attributes in this study were competent with recognized prominent aromatic and non-aromatic rice accessions as an index of their nutritional worth and recommend to farmers and consumers which may be graded as export quality rice with good unique nutritional values in international market.

  4. 4N electron aromatic cycles in polycyclic hydrocarbons.

    Science.gov (United States)

    Mauksch, Michael; Tsogoeva, Svetlana B

    2017-05-31

    Polycyclic fully conjugated hydrocarbons in which aromatics are fused to aromatics - or aromatics to antiaromatics - are important as potential organic semiconductors. Herein we explore the only remaining fusion pattern of antiaromatics to antiaromatics. It is shown computationally that the central antiaromatic unit (cyclobutadiene or pentalene) in such a three-unit polycyclic hydrocarbon, generated by fusion of three antiaromatic molecules, turns aromatic according to magnetic shielding (NICS) criteria. The resulting neutral 4N electron molecules possess a 4N π electron perimeter with pronounced CC bond length equalization (as indicated by the HOMA geometric index) and significant aromatic stabilization energies (computed using the isomerization-stabilization method) and could be promising synthetic targets with small HOMO-LUMO gaps.

  5. New Aromatic Polyamide with Azo and Phosphine Oxide Groups in the Main Chain

    OpenAIRE

    FAGHIHI, Khalil; HAGIBEYGI, Mohsen

    2007-01-01

    A new flame-retardant polyamide containing phosphine oxide and azobenzene moieties in the main chain was synthesized by the solution polycondensation reaction of 4,4`-azodibenzoic acid with bis(3-aminophenyl) phenyl phosphine oxide using thionyl chloride, N-methyl-2-pyrrolidone and pyridine. This new polymer was obtained in high yield (96%) and showed high inherent viscosity (0.55 dL/g) and was characterized by elemental analysis, FT-IR spectroscopy, thermal gravimetric analysis (TGA ...

  6. Pro-aromatic and anti-aromatic π-conjugated molecules: an irresistible wish to be diradicals

    KAUST Repository

    Zeng, Zebing

    2015-01-01

    © 2015 The Royal Society of Chemistry. Aromaticity is an important concept to understand the stability and physical properties of π-conjugated molecules. Recent studies on pro-aromatic and anti-aromatic molecules revealed their irresistible tendency to become diradicals in the ground state. Diradical character thus becomes another very important concept and it is fundamentally correlated to the physical (optical, electronic and magnetic) properties and chemical reactivity of most of the organic optoelectronic materials. Molecules with distinctive diradical character show unique properties which are very different from those of traditional closed-shell π-conjugated systems, and thus they have many potential applications in organic electronics, spintronics, non-linear optics and energy storage. This critical review first introduces the fundamental electronic structure of Kekulé diradicals within the concepts of anti-aromaticity and pro-aromaticity in the context of Hückel aromaticity and diradical character. Then recent research studies on various stable/persistent diradicaloids based on pro-aromatic and anti-aromatic compounds are summarized and discussed with regard to their synthetic chemistry, physical properties, structure-property relationships and potential material applications. A summary and personal perspective is given at the end.

  7. Polycyclic aromatic hydrocarbons (PAHs) in yogurt samples.

    Science.gov (United States)

    Battisti, Chiara; Girelli, Anna Maria; Tarola, Anna Maria

    2015-01-01

    The concentrations and distributions of major polycyclic aromatic hydrocarbons (PAHs) were determined in 20 kinds of yogurt specimens collected from Italian supermarkets using reversed phase high-performance liquid chromatography equipped with fluorescence detection. The method was validated by determination of recovery percentages, precision (repeatability) and sensitivity (limits of detection) with yogurt samples fortified at 0.25, 0.5 and 1 µg/kg concentration levels. The recovery of 13 PAHs, with the exception of naphthalene and acenaphthene, ranged from 61% to 130% and from 60% to 97% at all the levels for yogurts with low (0.1%) and high (3.9%) fat content, respectively. The method is repeatable with relative standard deviation values yogurts with low and high fats were compared.

  8. Interstellar Polycyclic Aromatic Compounds and Astrophysics

    Science.gov (United States)

    Hudgins, Douglas M.; DeVincenzi, Donald (Technical Monitor)

    2001-01-01

    Over the past fifteen years, thanks to significant, parallel advancements in observational, experimental, and theoretical techniques, tremendous strides have been made in our understanding of the role polycyclic aromatic compounds (PAC) in the interstellar medium (ISM). Twenty years ago, the notion of an abundant population of large, carbon rich molecules in the ISM was considered preposterous. Today, the unmistakable spectroscopic signatures of PAC - shockingly large molecules by previous interstellar chemistry standards - are recognized throughout the Universe. In this paper, we will examine the interstellar PAC model and its importance to astrophysics, including: (1) the evidence which led to inception of the model; (2) the ensuing laboratory and theoretical studies of the fundamental spectroscopic properties of PAC by which the model has been refined and extended; and (3) a few examples of how the model is being exploited to derive insight into the nature of the interstellar PAC population.

  9. Photochemically induced oscillations of aromatic pentazadienes

    Energy Technology Data Exchange (ETDEWEB)

    Kunz, T.; Hahn, C.; Wokaun, A. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-06-01

    Aromatic pentazadienes are used to enhance the laser induced ablation of standard polymers with low absorption in the UV. Therefore the photochemistry of substituted 1,5-diaryl-3-alkyl-1,4-pentazadiene monomers was studied with a pulsed excimer laser as irradiation source. The net photochemical reaction proceeds in an overall one-step pathway A{yields}B. Quantum yields for the laser decomposition were determined to be up to 10%. An oscillating behaviour of the absorption was found during the dark period following the irradiation. The temperature dependence of this dark reaction has been studied. An attempt to model this behaviour in terms of a non-linear coupling between heat released, heat transfer, and reaction kinetics will be described. (author) 4 figs., 4 refs.

  10. Naturally occurring antifungal aromatic esters and amides

    International Nuclear Information System (INIS)

    Ali, M.S.; Shahnaz; Tabassum, S.; Ogunwande, I.A.; Pervez, M.K.

    2010-01-01

    During the search of antifungal natural products from terrestrial plants, a new long chained aromatic ester named grandiflorate along with spatazoate from Portulaca grandiflora and N-[2-methoxy-2-(4-methoxyphenyl) ethyl]-trans-cinnamide and aegeline from Solanum erianthum of Nigeria were isolated and tested against six fungal species. The known constituents have not been reported so far from mentioned investigated plants. Structures of the isolated compounds were elucidated with the aid of spectroscopic techniques including two dimensional NMR experiments. Among the compounds, the esters found more potent than amides against Candida albicans and Aspergillus flavus. The new compound grandiflorate gave response against all tested fungal species while aegeline was found to give lowest inhibition during this study. (author)

  11. Environmental Remediation: Removal of polycyclic aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Nkansah, Marian Asantewah

    2012-11-15

    Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous persistent semi-volatile organic compounds. They are contaminants that are resistant to degradation and can remain in the environment for long periods due to their high degree of conjugation, and aromaticity. PAHs are present in industrial effluents as products of incomplete combustion processes of organic compounds. Petroleum, coal and shale oil contain extremely complex mixtures of these PAHs, and their transport and refining process can also result in the release of PAHs. It is therefore prudent that such effluents are treated before discharge into the environment. In this project, different approaches to the treatment of PAHs have been investigated. Hydrous pyrolysis has been explored as a potential technique for degrading PAHs in water using anthracene as a model compound. The experiments were performed under different conditions of temperature, substrate, redox systems and durations. The conditions include oxidising systems comprising pure water, hydrogen peroxide and Nafion-SiO2 solid catalyst in water; and reducing systems of formic acid and formic acid / Nafion-SiO2 / Pd-C catalysts to assess a range of reactivities. Products observed in GCMS analysis of the extract from the water phase include anthrone, anthraquinone, xanthone and multiple hydro-anthracene derivatives (Paper I). In addition a modified version of the Nafion-SiO2 solid catalyst in water oxidising system was tested; and reducing systems of formic acid and formic acid / Nafion-SiO2 / Pd-C catalysts were adopted for the conversion of a mixture of anthracene, fluorene and fluoranthene. The rate of conversion in the mixture was high as compared to that of only anthracene (Paper II). Also the use of LECA (Lightweight expanded clay aggregates) as an adsorbent (Paper III) for PAHs (phenanthrene, fluoranthene and pyrene) removal from water has been.(Author)

  12. [Aromatic trees and herbs that connect Heaven and earth].

    Science.gov (United States)

    Sugiyama, Shigeru

    2007-01-01

    It has been known for a long time that aromatic substances (essential oils) contained in plants often exert psychological effects ranging from sedative to excitatory actions. Medicinal effects have also been confirmed through numerous experiences. In ancient times, aromatic trees and herbs were offered to deities, mostly as incenses that were believed to carry people's wishes, such as requests to cure sick people, to Heaven. In the medieval periods, their deep and subtle aromas elevated aromatics to so-called "treasures of the world," while their various medicinal activities including the psychological effects made them useful as treatment measures. Demands for aromatics in our time as raw materials for cosmetics far outweigh those as medicines. The market for aromatics, however, has become virtually non-existent, as the popularity of synthetic aromatics for cosmetics grew. In West Asia, olibanum and myrrh were highly regarded both as incense and analgesics for tooth pain. In India, sandalwood was prized as incense, and sometimes as an antidote for poisonous snakebites. In China and Japan, agalloch (Kyara is agalloch of the highest quality) was considered the most significant of the aromatics. Agalloch and many other aromatics were in possession of the Emperor's family in 8th century Japan; some of which are kept in Nara to this day. Olfactory sense is ultimately identified in the olfactory area of the frontal lobe of the human brain. When stimuli reach the olfactory area, they also affect other cells such as those around the hypothalamus when they go through it. The hypothalamus is the center of instinctive behaviors with the centers for appetite, sexuality, blood pressure and thirst, and greatly affects the psychological side of the human behavior with its delicate connection to the autonomic nerve system. It therefore may not be surprising that aromatics were often used in medicine, which once had close ties with shamanism, animism and other religious activities

  13. Exploring aromatic chemical space with NEAT: novel and electronically equivalent aromatic template.

    Science.gov (United States)

    Tu, Meihua; Rai, Brajesh K; Mathiowetz, Alan M; Didiuk, Mary; Pfefferkorn, Jeffrey A; Guzman-Perez, Angel; Benbow, John; Guimarães, Cristiano R W; Mente, Scot; Hayward, Matthew M; Liras, Spiros

    2012-05-25

    In this paper, we describe a lead transformation tool, NEAT (Novel and Electronically equivalent Aromatic Template), which can help identify novel aromatic rings that are estimated to have similar electrostatic potentials, dipoles, and hydrogen bonding capabilities to a query template; hence, they may offer similar bioactivity profiles. In this work, we built a comprehensive heteroaryl database, and precalculated high-level quantum mechanical (QM) properties, including electrostatic potential charges, hydrogen bonding ability, dipole moments, chemical reactivity, and othe properties. NEAT bioisosteric similarities are based on the electrostatic potential surface calculated by Brood, using the precalculated QM ESP charges and other QM properties. Compared with existing commercial lead transformation software, (1) NEAT is the only one that covers the comprehensive heteroaryl chemical space, and (2) NEAT offers a better characterization of novel aryl cores by using high-evel QM properties that are relevant to molecular interactions. NEAT provides unique value to medicinal chemists quickly exploring the largely uncharted aromatic chemical space, and one successful example of its application is discussed herein.

  14. The future role of aromatics in refining and petrochemistry. Proceedings of the DGMK-Conference (Authors' manuscripts)

    Energy Technology Data Exchange (ETDEWEB)

    Emig, G.; Rupp, M.; Weitkamp, J. [eds.

    1999-07-01

    Topic of this conference has been the furure role of aromatics in the refinign industry. The articles deal with the following topics: Refining; legal aspects in the aromatics market; transportation fuels; dearomatization; catalytic reforming and aromatics; separation processes for aromatics; oxidation and ammoxidation of aromatics; electrophilic substitution of aromatics; hydrogenation of benzene; zeolites. (orig./sr)

  15. How non-conventional feedstocks will affect aromatics technologies

    Energy Technology Data Exchange (ETDEWEB)

    Koehler, E. [Clariant Produkte (Deutschland) GmbH, Muenchen (Germany)

    2013-11-01

    The abundance of non-conventional feedstocks such as coal and shale gas has begun to affect the availability of traditional base chemicals such as propylene and BTX aromatics. Although this trend is primarily fueled by the fast growing shale gas economy in the US and the abundance of coal in China, it will cause the global supply and demand situation to equilibrate across the regions. Lower demand for gasoline and consequently less aromatics rich reformate from refineries will further tighten the aromatics markets that are expected to grow at healthy rates, however. Refiners can benefit from this trend by abandoning their traditional fuel-oriented business model and becoming producers of petrochemical intermediates, with special focus on paraxylene (PX). Cheap gas from coal (via gasification) or shale reserves is an advantaged feedstock that offers a great platform to make aromatics in a cost-competitive manner, especially in regions where naphtha is in short supply. Gas condensates (LPG and naphtha) are good feedstocks for paraffin aromatization, and methanol from coal or (shale) gas can be directly converted to BTX aromatics (MTA) or alkylated with benzene or toluene to make paraxylene. Most of today's technologies for the production and upgrading of BTX aromatics and their derivatives make use of the unique properties of zeolites. (orig.)

  16. A 33,000-year-old incipient dog from the Altai Mountains of Siberia: evidence of the earliest domestication disrupted by the Last Glacial Maximum.

    Directory of Open Access Journals (Sweden)

    Nikolai D Ovodov

    Full Text Available BACKGROUND: Virtually all well-documented remains of early domestic dog (Canis familiaris come from the late Glacial and early Holocene periods (ca. 14,000-9000 calendar years ago, cal BP, with few putative dogs found prior to the Last Glacial Maximum (LGM, ca. 26,500-19,000 cal BP. The dearth of pre-LGM dog-like canids and incomplete state of their preservation has until now prevented an understanding of the morphological features of transitional forms between wild wolves and domesticated dogs in temporal perspective. METHODOLOGY/PRINCIPAL FINDING: We describe the well-preserved remains of a dog-like canid from the Razboinichya Cave (Altai Mountains of southern Siberia. Because of the extraordinary preservation of the material, including skull, mandibles (both sides and teeth, it was possible to conduct a complete morphological description and comparison with representative examples of pre-LGM wild wolves, modern wolves, prehistoric domesticated dogs, and early dog-like canids, using morphological criteria to distinguish between wolves and dogs. It was found that the Razboinichya Cave individual is most similar to fully domesticated dogs from Greenland (about 1000 years old, and unlike ancient and modern wolves, and putative dogs from Eliseevichi I site in central Russia. Direct AMS radiocarbon dating of the skull and mandible of the Razboinichya canid conducted in three independent laboratories resulted in highly compatible ages, with average value of ca. 33,000 cal BP. CONCLUSIONS/SIGNIFICANCE: The Razboinichya Cave specimen appears to be an incipient dog that did not give rise to late Glacial-early Holocene lineages and probably represents wolf domestication disrupted by the climatic and cultural changes associated with the LGM. The two earliest incipient dogs from Western Europe (Goyet, Belguim and Siberia (Razboinichya, separated by thousands of kilometers, show that dog domestication was multiregional, and thus had no single place of

  17. High- and low-Cr chromitite and dunite in a Tibetan ophiolite: evolution from mature subduction system to incipient forearc in the Neo-Tethyan Ocean

    Science.gov (United States)

    Xiong, Qing; Henry, Hadrien; Griffin, William L.; Zheng, Jian-Ping; Satsukawa, Takako; Pearson, Norman J.; O'Reilly, Suzanne Y.

    2017-06-01

    The microstructures, major- and trace-element compositions of minerals and electron backscattered diffraction (EBSD) maps of high- and low-Cr# [spinel Cr# = Cr3+/(Cr3+ + Al3+)] chromitites and dunites from the Zedang ophiolite in the Yarlung Zangbo Suture (South Tibet) have been used to reveal their genesis and the related geodynamic processes in the Neo-Tethyan Ocean. The high-Cr# (0.77-0.80) chromitites (with or without diopside exsolution) have chromite compositions consistent with initial crystallization by interaction between boninitic magmas, harzburgite and reaction-produced magmas in a shallow, mature mantle wedge. Some high-Cr# chromitites show crystal-plastic deformation and grain growth on previous chromite relics that have exsolved needles of diopside. These features are similar to those of the Luobusa high-Cr# chromitites, possibly recycled from the deep upper mantle in a mature subduction system. In contrast, mineralogical, chemical and EBSD features of the Zedang low-Cr# (0.49-0.67) chromitites and dunites and the silicate inclusions in chromite indicate that they formed by rapid interaction between forearc basaltic magmas (MORB-like but with rare subduction input) and the Zedang harzburgites in a dynamically extended, incipient forearc lithosphere. The evidence implies that the high-Cr# chromitites were produced or emplaced in an earlier mature arc (possibly Jurassic), while the low-Cr# associations formed in an incipient forearc during the initiation of a new episode of Neo-Tethyan subduction at 130-120 Ma. This two-episode subduction model can provide a new explanation for the coexistence of high- and low-Cr# chromitites in the same volume of ophiolitic mantle.

  18. Determination and content of polycyclic aromatic hydrocarbons in bitumen

    Energy Technology Data Exchange (ETDEWEB)

    Neumann, H.J.; Kaschani, D.T.

    1977-12-01

    The institut for Petrolium Research in Hanover has been engaged for some ten years on the analysis of bitumens. What is now known on the subject from the works of various authors is reviewed here. One of the points dealt with in the report is that, owing to its content of polycyclic aromatic hydrocarbons, bitumen is not a potential carcinogen. The analysis of the polycyclic aromatic hydrocarbons and their results, aromatic hydrocarbons in bitumen vapours and their solubility in water from bitumens are dealt with.

  19. Soft-mode behavior and incipient ferroelectricity in Na.sub.1/2./sub.Bi.sub.1/2./sub.Cu.sub.3./sub.Ti.sub.4./sub.O.sub.12./sub..

    Czech Academy of Sciences Publication Activity Database

    Ferrarelli, M.C.; Nuzhnyy, Dmitry; Sinclair, D.C.; Kamba, Stanislav

    2010-01-01

    Roč. 81, č. 22 (2010), 224112/1-224112/7 ISSN 1098-0121 R&D Projects: GA ČR(CZ) GA202/09/0682 Institutional research plan: CEZ:AV0Z10100520 Keywords : infrared and terahertz spectroscopy * soft mode * incipient ferroelectrics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.772, year: 2010

  20. Aromatization of 16alpha-hydroxyandrostenedione by human placental microsomes: effect of preincubation with suicide substrates of androstenedione aromatization.

    Science.gov (United States)

    Numazawa, Mitsuteru; Tachibana, Mii; Mutsumi, Ayako; Yoshimura, Akiko; Osawa, Yoshio

    2002-06-01

    Estrogen synthase (aromatase) catalyzes the aromatization of androstenedione (AD) as well as 16alpha-hydroxyandrostenedione (16alpha-OHAD) leading to estrone and estriol, respectively. We found that several steroid analogs including 4-hydroxyandrostenedione (1), 6-oxoandrostenedione (6-oxoAD, 2) and its 19-hydroxy analog (3), 10beta-acetoxyestr-5-ene-7,17-dione (4), androst-5-ene-4,7,17-trione (5), and 17alpha-ethynyl-19-norteststerone (6), which are known suicide inactivators of AD aromatization, are not effective in inactivating 16alpha-OHAD aromatization in a time-dependent manner. The compounds were tested with the use of human placental microsomes and 1beta-tritiated-16alpha-OHAD as the substrate. The results of the tritium water method of 16alpha-OHAD aromatization was confirmed by the gas chromatography-mass spectrometry (GC-MS) method of estriol formation. The 1beta-tritiated-AD was used to measure AD aromatization as a positive control for these experiments. The compounds were tested at concentrations up to 40-fold higher than the K(i)'s determined for inhibition of AD aromatization. These studies suggest that differences exist in the binding site structures responsible for aromatization of 16alpha-OHAD and AD.

  1. Six-Membered Aromatic Polyazides: Synthesis and Application

    Directory of Open Access Journals (Sweden)

    Sergei V. Chapyshev

    2015-10-01

    Full Text Available Aromatic polyazides are widely used as starting materials in organic synthesis and photochemical studies, as well as photoresists in microelectronics and as cross-linking agents in polymer chemistry. Some aromatic polyazides possess high antitumor activity, while many others are of considerable interest as high-energy materials and precursors of high-spin nitrenes and C3N4 carbon nitride nanomaterials. The use of aromatic polyazides in click-reactions may be a new promising direction in the design of various supramolecular systems possessing interesting chemical, physical and biological properties. This review is devoted to the synthesis, properties and applications of six-membered aromatic compounds containing three and more azido groups in the ring.

  2. Aromatic Plants as a Source of Bioactive Compounds

    Directory of Open Access Journals (Sweden)

    Panagiota Florou-Paneri

    2012-09-01

    Full Text Available Aromatic plants, also known as herbs and spices, have been used since antiquity as folk medicine and as preservatives in foods. The best known aromatic plants, such as oregano, rosemary, sage, anise, basil, etc., originate from the Mediterranean area. They contain many biologically active compounds, mainly polyphenolics, which have been found to possess antimicrobial, antioxidant, antiparasitic, antiprotozoal, antifungal, and anti-inflammatory properties. Currently, the demand for these plants and their derivatives has increased because they are natural, eco-friendly and generally recognized as safe products. Therefore, aromatic plants and their extracts have the potential to become new generation substances for human and animal nutrition and health. The purpose of this review is to provide an overview of the literature surrounding the in vivo and in vitro use of aromatic plants.

  3. Extraction of Aromatics from Heavy Naphtha Using Different Solvents

    International Nuclear Information System (INIS)

    EI-Bassuoni, A.A.; Esmael, K.K.

    2004-01-01

    Aromatic hydrocarbons are very important to the petrochemical industry. Among these are benzene, toluene and xylene (BTX), which are basic raw materials for the production of a number of important petrochemicals. There are many processes used to separate aromatic from non aromatic such as fractionation, azeotropic distillation and liquid I liquid extraction, etc. Liquid - liquid extraction is unique, efficiently used for heat sensitive, close boiling components and for separation of components not possible by other unit operations and it could be done at ambient temperature makes it more energy efficient. The choice of solvent depends on the properties and boiling range of the feedstock. Through the years, a lot of selective solvents has been proposed and selected for the physical separation of aromatics in liquid liquid extraction. Among the selection criteria are the stability,. chemical compatibility, availability, environmental hazards and price of the solvent. But the basic solvent properties that make it efficient are selectivity and capacity

  4. Strong Correlation Physics in Aromatic Hydrocarbon Superconductors

    Science.gov (United States)

    Capone, Massimo; Giovannetti, Gianluca

    2012-02-01

    We show, by means of ab-initio calculations, that electron-electron correlations play an important role in doped aromatic hydrocarbon superconductors, including potassium doped picene with Tc= 18K [1], coronene and phenanthrene [2]. For the case of picene the inclusion of exchange interactions by means of hybrid functionals reproduces the correct gap for the undoped compound and predicts an antiferromagnetic state for x=3, where superconductivity has been observed [3]. The latter finding is compatible with a sizable value of the correlation strength. The differences between the different compounds are analyzed and results of Dynamical Mean-Field Theory including both correlation effects and electron-phonon interactions are presented. Finally we discuss the consequences of strong correlations in an organic superconductor in relation to the properties of Cs3C60, in which electron correlations drive an antiferromagnetic state [4] but also lead to an enhancement of superconductivity [5]. 1. R. Mitsuhashi et al. Nature 464, 76 (2010)2. X.F. Wang et al, Nat. Comm. 2, 507 (2011)3. G. Giovannetti and M. Capone, Phys. Rev. B 83, 134508 (2011)4. Y. Takabayashi et al., Science 323, 1585 (2009)5. M. Capone et al. Rev. Mod. Phys. 81, 943 (2009

  5. Amphipathic helices from aromatic amino acid oligomers.

    Science.gov (United States)

    Gillies, Elizabeth R; Dolain, Christel; Léger, Jean-Michel; Huc, Ivan

    2006-10-13

    Synthetic helical foldamers are of significant interest for mimicking the conformations of naturally occurring molecules while at the same time introducing new structures and properties. In particular, oligoamides of aromatic amino acids are attractive targets, as their folding is highly predictable and stable. Here the design and synthesis of new amphipathic helical oligoamides based on quinoline-derived amino acids having either hydrophobic or cationic side chains are described. Their structures were characterized in the solid state by single-crystal X-ray diffraction and in solution by NMR. Results of these studies suggest that an oligomer as short as a pentamer folds into a stable helical conformation in protic solvents, including MeOH and H(2)O. The introduction of polar proteinogenic side chains to these foldamers, as described here for the first time, promises to provide possibilities for the biological applications of these molecules. In particular, amphipathic helices are versatile targets to explore due to their importance in a variety of biological processes, and the unique structure and properties of the quinoline-derived oligoamides may allow new structure-activity relationships to be developed.

  6. Polycyclic aromatic hydrocarbons in the bakery chain.

    Science.gov (United States)

    Ciecierska, M; Obiedziński, M W

    2013-11-01

    The level of polycyclic aromatic hydrocarbons occurrence and the possibility of their formation in the bakery chain, its raw materials and final products, were examined. Experimental bread baking, with different baking temperatures, was performed in the Warsaw bakery, using cyclothermic deck ovens. PAHs determination was performed by high-pressure liquid chromatography with fluorescent and diode array detectors (HPLC-FLD/DAD) and confirmed by gas chromatography coupled with mass spectrometry (GC/MS). Total content of 19 PAHs in the grain, flour and bran varied from 1.07 to 3.65 μg/kg and, in bread, from 1.59 to 13.6 μg/kg depending on the part of bread and baking temperature. Based on the dough's contamination level and the influence of the baking temperature on the bread's PAHs content, it was confirmed that PAHs are formed during baking. Considering the results of the average dietary exposure to PAHs and the MOE (Margin of Exposure) analysis, it could be concluded that analysed bread and cereal products constitute little concern for consumer health. Copyright © 2013 Elsevier Ltd. All rights reserved.

  7. Neutron Scattering of Aromatic and Aliphatic Liquids.

    Science.gov (United States)

    Falkowska, Marta; Bowron, Daniel T; Manyar, Haresh G; Hardacre, Christopher; Youngs, Tristan G A

    2016-07-04

    Organic solvents, such as cyclohexane, cyclohexene, methylcyclohexane, benzene and toluene, are widely used as both reagents and solvents in industrial processes. Despite the ubiquity of these liquids, the local structures that govern the chemical properties have not been studied extensively. Herein, we report neutron diffraction measurements on liquid cyclohexane, cyclohexene, methylcyclohexane, benzene and toluene at 298 K to obtain a detailed description of the local structure in these compounds. The radial distribution functions of the centres of the molecules, as well as the partial distribution functions for the double bond for cyclohexene and methyl group for methylcyclohexane and toluene have been calculated. Additionally, probability density functions and angular radial distribution functions were extracted to provide a full description of the local structure within the chosen liquids. Structural motifs are discussed and compared for all liquids, referring specifically to the functional group and aromaticity present in the different liquids. ©2016 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  8. Porphyrins Fused with Unactivated Polycyclic Aromatic Hydrocarbons

    KAUST Repository

    Diev, Vyacheslav V.

    2012-01-06

    A systematic study of the preparation of porphyrins with extended conjugation by meso,β-fusion with polycyclic aromatic hydrocarbons (PAHs) is reported. The meso-positions of 5,15-unsubstituted porphyrins were readily functionalized with PAHs. Ring fusion using standard Scholl reaction conditions (FeCl 3, dichloromethane) occurs for perylene-substituted porphyrins to give a porphyrin β,meso annulated with perylene rings (0.7:1 ratio of syn and anti isomers). The naphthalene, pyrene, and coronene derivatives do not react under Scholl conditions but are fused using thermal cyclodehydrogenation at high temperatures, giving mixtures of syn and anti isomers of the meso,β-fused porphyrins. For pyrenyl-substituted porphyrins, a thermal method gives synthetically acceptable yields (>30%). Absorption spectra of the fused porphyrins undergo a progressive bathochromic shift in a series of naphthyl (λ max = 730 nm), coronenyl (λ max = 780 nm), pyrenyl (λ max = 815 nm), and perylenyl (λ max = 900 nm) annulated porphyrins. Despite being conjugated with unsubstituted fused PAHs, the β,meso-fused porphyrins are more soluble and processable than the parent nonfused precursors. Pyrenyl-fused porphyrins exhibit strong fluorescence in the near-infrared (NIR) spectral region, with a progressive improvement in luminescent efficiency (up to 13% with λ max = 829 nm) with increasing degree of fusion. Fused pyrenyl-porphyrins have been used as broadband absorption donor materials in photovoltaic cells, leading to devices that show comparatively high photovoltaic efficiencies. © 2011 American Chemical Society.

  9. A new strategy for aromatic ring alkylation in cylindrocyclophane biosynthesis.

    Science.gov (United States)

    Nakamura, Hitomi; Schultz, Erica E; Balskus, Emily P

    2017-08-01

    Alkylation of aromatic rings with alkyl halides is an important transformation in organic synthesis, yet an enzymatic equivalent is unknown. Here, we report that cylindrocyclophane biosynthesis in Cylindrospermum licheniforme ATCC 29412 involves chlorination of an unactivated carbon center by a novel halogenase, followed by a previously uncharacterized enzymatic dimerization reaction featuring sequential, stereospecific alkylations of resorcinol aromatic rings. Discovery of the enzymatic machinery underlying this unique biosynthetic carbon-carbon bond formation has implications for biocatalysis and metabolic engineering.

  10. Aromatic VOCs global influence in the ozone production

    Science.gov (United States)

    Cabrera-Perez, David; Pozzer, Andrea

    2016-04-01

    Aromatic hydrocarbons are a subgroup of Volatile Organic Compounds (VOCs) of special interest in the atmosphere of urban and semi-urban areas. Aromatics form a high fraction of VOCs, are highly reactive and upon oxidation they are an important source of ozone. These group of VOCs are released to the atmosphere by processes related to biomass burning and fossil fuel consumption, while they are removed from the atmosphere primarily by OH reaction and by dry deposition. In addition, a branch of aromatics (ortho-nitrophenols) produce HONO upon photolysis, which is responsible of certain amount of the OH recycling. Despite their importance in the atmosphere in anthropogenic polluted areas, the influence of aromatics in the ozone production remains largely unknown. This is of particular relevance, being ozone a pollutant with severe side effects on air quality, health and climate. In this work the atmospheric impacts at global scale of the most emitted aromatic VOCs in the gas phase (benzene, toluene, xylenes, ethylbenzene, styrene, phenol, benzaldehyde and trimethylbenzenes) are analysed and assessed. Specifically, the impact on ozone due to aromatic oxidation is estimated, as this is of great interest in large urban areas and can be helpful for developing air pollution control strategies. Further targets are the quantification of the NOx loss and the OH recycling due to aromatic oxidation. In order to investigate these processes, two simulations were performed with the numerical chemistry and climate simulation ECHAM/MESSy Atmospheric Chemistry (EMAC) model. The simulations compare two cases, one with ozone concentrations when aromatics are present or the second one when they are missing. Finally, model simulated ozone is compared against a global set of observations in order to better constrain the model accuracy.

  11. Protonation sites of aromatic compounds in (+) atmospheric pressure photoionization

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sung Hwan; Ahmed, Arif [Dept. of Chemistry, Kyungpoo k National University, Daegu (Korea, Republic of)

    2017-02-15

    Reaction enthalpy of hydrogen transfer reactions of aromatic compounds has been observed to be greatly affected by the exact location of the protonation site. Therefore, to clearly identify the protonation location, each candidate protonation site for 43 aromatic compounds were theoretically determined and their location was compared with that determined based on experimental MS data. Only the basic nitrogen atom is favorable as a protonation site for pyridine-type aromatic compounds, whereas carbon atoms are preferable for the protonation of pyrrole-type compounds. The most favorable protonation sites for aniline or methylated aniline-type aromatic compounds are either the nitrogen atom in the amine group or the carbon atom at the para-position to the amine group. Like pyrrole-type compounds, aromatic compounds with amine groups also favor protonation at the carbon atom instead of at the nitrogen atom. In addition, hydrocarbons having an anthracene structural motif without heteroatoms produced higher or equal percentages of protonated ions compared to that achieved with molecular ions. The results of this study can be used to improve the analyses of aromatic compounds.

  12. Aromatization of n-octane over Pd/C catalysts

    KAUST Repository

    Yin, Mengchen

    2013-01-01

    Gas-phase aromatization of n-octane was investigated using Pd/C catalyst. The objectives were to: (1) determine the effects of temperature (400-600 °C), weight hourly space velocity (WHSV) (0.8-∞), and hydrogen to hydrocarbon molar ratio (MR) (0-6) on conversion, selectivity, and yield (2) compare the activity of Pd/C with Pt/C and Pt/KL catalysts and (3) test the suitability of Pd/C for aromatization of different alkanes including n-hexane, n-heptane, and n-octane. Pd/C exhibited the best aromatization performance, including 54.4% conversion and 31.5% aromatics yield at 500 °C, WHSV = 2 h-1, and a MR of 2. The Pd/C catalyst had higher selectivity towards the preferred aromatics including ethylbenzene and xylenes, whereas Pt/KL had higher selectivity towards benzene and toluene. The results were somewhat consistent with adsorbed n-octane cyclization proceeding mainly through the six-membered ring closure mechanism. In addition, Pd/C was also capable of catalyzing aromatization of n-hexane and n-heptane. © 2012 Elsevier Ltd. All rights reserved.

  13. Halogen-aromatic π-interactions modulate inhibitor residence time.

    Science.gov (United States)

    Heroven, Christina; Georgi, Victoria; Ganotra, Gaurav K; Brennan, Paul E; Wolfreys, Finn; Wade, Rebecca C; Fernández-Montalván, Amaury E; Chaikuad, Apirat; Knapp, Stefan

    2018-03-30

    Prolonged drug residence times may result in longer lasting drug efficacy, improved pharmacodynamic properties and "kinetic selectivity" over off-targets with fast drug dissociation rates. However, few strategies have been elaborated to rationally modulate drug residence time and thereby to integrate this key property into the drug development process. Here, we show that the interaction between a halogen moiety on an inhibitor and an aromatic residue in the target protein can significantly increase inhibitor residence time. By using the interaction of the serine/threonine kinase haspin with 5-iodotubercidin (5-iTU) derivatives as a model for an archetypal active state (type I) kinase-inhibitor binding mode, we demonstrate that inhibitor residence times markedly increase with the size and polarizability of the halogen atom. This key interaction is dependent on the interactions with an aromatic residue in the gatekeeper position and we observe this interaction in other kinases with an aromatic gatekeeper residue. We provide a detailed mechanistic characterization of the halogen-aromatic π interactions in the haspin-inhibitor complexes by means of kinetic, thermodynamic, and structural measurements along with binding energy calculations. Since halogens are frequently used in drugs and aromatic residues are often present in the binding sites of proteins, our results provide a compelling rationale for introducing aromatic-halogen interactions to prolong drug-target residence times. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. The formation of aromatics and PAH's in laminar flames

    International Nuclear Information System (INIS)

    Marinov, N M; Pitz, W J; Westbrook, C K

    1999-01-01

    The formation of aromatics and PAH's is an important problem in combustion. These compounds are believed to contribute to the formation of soot whose emission from diesel engines is regulated widely throughout the industrial world. Additionally, the United States Environmental Protection Agency regulates the emission of many aromatics and PAH species from stationary industrial burners, under the 1990 Clean Air Act Amendments. The above emission regulations have created much interest in understanding how these species are formed in combustion systems. Much previous work has been done on aromatics and PAH's. The work is too extensive to review here, but is reviewed in Reference 1. A few recent developments are highlighted here. McEnally, Pfefferle and coworkers have studied aromatic, PAH and soot formation in a variety of non-premixed flames with hydrocarbon additives[2-4]. They found additives that contain a C5 ring increase the concentration of aromatics and soot[4]. Howard and coworkers have studied the formation of aromatic and PAH's in low pressure, premixed, laminar hydrocarbon flames. They found the cyclopentadienyl radical to be a key species in naphthalene formation in a fuel-rich, benzene/Ar/O2 flame[5

  15. Atmospheric behaviors of particulate-bound polycyclic aromatic hydrocarbons and nitropolycyclic aromatic hydrocarbons in Beijing, China from 2004 to 2010

    OpenAIRE

    Tang, Ning; Suzuki, Genki; Morisaki, Hiroshi; Tokuda, Takahiro; Yang, Xiaoyang; Zhao, Lixia; Lin, Jinming; Kameda, Takayuki; Toriba, Akira; Hayakawa, Kazuichi

    2017-01-01

    Airborne particulates were collected at an urban site (site 1) from 2004 to 2010 and at a suburban site (site 2) in 2010 in Beijing. Nine polycyclic aromatic hydrocarbons (PAHs) and five nitropolycyclic aromatic hydrocarbons (NPAHs) in the airborne particulates were determined by HPLC with fluorescence and chemiluminescence detection, respectively. The concentrations of PAHs and NPAHs were higher in heating season than in non-heating season at the two sites. Both the concentrations of PAHs an...

  16. Polycyclic aromatic hydrocarbons and nitropolycyclic aromatic hydrocarbons in particulates emitted by motorcycles

    International Nuclear Information System (INIS)

    Pham, Chau Thuy; Kameda, Takayuki; Toriba, Akira; Hayakawa, Kazuichi

    2013-01-01

    We determined eleven PAHs and four NPAHs in particulates and regulated pollutants (CO, CO 2 , HC, NO x , PM) exhausted from motorcycles to figure out the characteristics of motorcycle exhausts. Fluoranthene and pyrene accounted for more than 50% of the total detected PAHs. Among four detected NPAHs, 6-nitrochrysene and 7-nitrobenz[a]anthracene were the predominant NPAHs and were highly correlated relationship with their parent PAHs (R = 0.93 and 0.97, respectively). The PM and HC emissions tended to be close to the PAH emissions. NO x and NPAHs were negatively correlated. Despite their small engine size, motorcycles emitted much more PM and PAHs, showed stronger PAH-related carcinogenicity and indirect-acting mutagenicity, but weaker NPAH-related direct-acting mutagenic potency than automobiles. This is the first study to analyze both PAHs and NPAHs emitted by motorcycles, which could provide useful information to design the emission regulations and standards for motorcycles such as PM. -- Highlights: ► We characterized PAHs and NPAHs distribution in motorcycle exhausts. ► NPAHs concentrations were about three orders of magnitude lower than those of PAHs. ► We found larger amounts of PM and PAHs in exhaust of motorcycles than of automobiles. ► Motorcycles showed stronger PAH-related toxicity than automobiles. ► Motorcycles showed weaker NPAH-related direct-acting mutagenicity than automobiles. -- Control polycyclic aromatic hydrocarbons and nitropolycyclic aromatic hydrocarbon in particulates emitted by motorcycles due to their toxic potency

  17. Arginine-aromatic interactions and their effects on arginine-induced solubilization of aromatic solutes and suppression of protein aggregation

    KAUST Repository

    Shah, Dhawal

    2011-09-21

    We examine the interaction of aromatic residues of proteins with arginine, an additive commonly used to suppress protein aggregation, using experiments and molecular dynamics simulations. An aromatic-rich peptide, FFYTP (a segment of insulin), and lysozyme and insulin are used as model systems. Mass spectrometry shows that arginine increases the solubility of FFYTP by binding to the peptide, with the simulations revealing the predominant association of arginine to be with the aromatic residues. The calculations further show a positive preferential interaction coefficient, Γ XP, contrary to conventional thinking that positive Γ XP\\'s indicate aggregation rather than suppression of aggregation. Simulations with lysozyme and insulin also show arginine\\'s preference for aromatic residues, in addition to acidic residues. We use these observations and earlier results reported by us and others to discuss the possible implications of arginine\\'s interactions with aromatic residues on the solubilization of aromatic moieties and proteins. Our results also highlight the fact that explanations based purely on Γ XP, which measures average affinity of an additive to a protein, could obscure or misinterpret the underlying molecular mechanisms behind additive-induced suppression of protein aggregation. © 2011 American Institute of Chemical Engineers (AIChE).

  18. Phase equilibrium modeling of incipient charnockite formation in NCKFMASHTO and MnNCKFMASHTO systems: A case study from Rajapalaiyam, Madurai Block, southern India

    Directory of Open Access Journals (Sweden)

    Takahiro Endo

    2012-11-01

    Full Text Available Incipient charnockites represent granulite formation on a mesoscopic scale and have received considerable attention in understanding fluid processes in the deep crust. Here we report new petrological data from an incipient charnockite locality at Rajapalaiyam in the Madurai Block, southern India, and discuss the petrogenesis based on mineral phase equilibrium modeling and pseudosection analysis. Rajapalaiyam is a key locality in southern India from where diagnostic mineral assemblages for ultrahigh-temperature (UHT metamorphism have been reported. Proximal to the UHT rocks are patches and lenses of charnockite (Kfs + Qtz + Pl + Bt + Opx + Grt + Ilm occurring within Opx-free Grt-Bt gneiss (Kfs + Pl + Qtz + Bt + Grt + Ilm + Mt which we report in this study. The application of mineral equilibrium modeling on the charnockitic assemblage in NCKFMASHTO system yields a p-T range of ∼820 °C and ∼9 kbar. Modeling of the charnockite assemblage in the MnNCKFMASHTO system indicates a slight shift of the equilibrium condition toward lower p and T (∼760 °C and ∼7.5 kbar, which is consistent with the results obtained from geothermobarometry (710–760 °C, 6.7–7.5 kbar, but significantly lower than the peak temperatures (>1000 °C recorded from the UHT rocks in this locality, suggesting that charnockitization is a post-peak event. The modeling of T versus molar H2O content in the rock (M(H2O demonstrates that the Opx-bearing assemblage in charnockite and Opx-free assemblage in Grt-Bt gneiss are both stable at M(H2O = 0.3 mol%–0.6 mol%, and there is no significant difference in water activity between the two domains. Our finding is in contrast to the previous petrogenetic model of incipient charnockite formation which envisages lowering of water activity and stabilization of orthopyroxene through breakdown of biotite by dehydration caused by the infiltration of CO2-rich fluid. T-XFe3+ (=Fe2O3/(FeO + Fe2O3 in

  19. Fate of polynuclear aromatic hydrocarbons in soil

    International Nuclear Information System (INIS)

    Bulman, T.L.; Lesage, S.; Fowlie, P.; Webber, M.D.

    1987-01-01

    A study was performed on the persistence of selected polynuclear aromatic hydrocarbons (PAH's) in soil. Two incubation studies were performed. In the first, a mixture of eight PAH's were added to unacclimated soil at levels of 5 and 50 mg/kg and the concentrations were monitored with time. In the second, C 14 -labelled benzo(a)pyrene or anthracene was added to soil incubated in biometer flasks. Microbial degradation, physical and chemical degradation, volatilization and binding were assessed as mechanisms affecting benzo(a)pyrene and anthracene in soil. The disappearance of PAH's appeared to be related to molecular weight, water solubility, volatility and adsorptivity to soil. The loss during this initial period approximated first order kinetics, in some cases following a lag period. The remaining 2-6% of the added PAH's, however, was lost at a much reduced rate. With the 50 mg/kg level of application, reduced rates of disappearance in later stages resulted in levels five to ten times the background concentration which persisted throughout the 400 days. Degradation of phenanthrene, anthracene, fluoranthene and pyrene at the 5 mg/kg application rate, however, resulted in concentrations close to background levels within 400 days. Either a model other than first order or a combination of two models was required to adequately describe the loss of 99% of the added PAH's. The mechanisms leading to a decrease in PAH concentration, identified through the use of C 14 labelling, were predominantly volatilization and adsorption to soil solids for anthracene and adsorption to soil solids for benzo(a)pyrene. Microbial transformation of benzo(a)pyrene was minimal. 17 refs., 10 figs., 4 tabs

  20. Polycyclic Aromatic Hydrocarbons in Fine Particulate Matter ...

    Science.gov (United States)

    This study measured polycyclic aromatic hydrocarbon (PAH) composition in particulate matter emissions from residential cookstoves. A variety of fuel and cookstove combinations were examined, including: (i) liquid petroleum gas (LPG), (ii) kerosene in a wick stove, (iii) wood (10% and 30% moisture content on a wet basis) in a forced-draft fan stove, and (iv) wood in a natural-draft rocket cookstove. LPG combustion had the highest thermal efficiency (~57%) and the lowest PAH emissions per unit fuel energy, resulting in the lowest PAH emissions per useful energy delivered (MJd). The average benzo[a]pyrene (B[a]P) emission factor for LPG was 0.842 µg/MJd; the emission rate was 0.043 µg/min. The highest PAH emissions were from wood burning in the natural-draft stove (209-700 µg B[a]P/MJd). PAH emissions from kerosene were significantly lower than those from the wood burning in the natural-draft cookstove, but higher than those from LPG. It is expected that in rural regions where LPG and kerosene are unavailable or unaffordable, the forced-draft fan stove may be an alternative because its emission factor (5.17-8.07 µg B[a]P/MJd) and emission rate (0.52-0.57 µg/min) are similar to kerosene (5.36 µg B[a]P/MJd and 0.45 µg/min). Compared with wood combustion emissions, LPG stoves emit less total PAH emissions and less fractions of high molecular weight PAHs. Relatively large variations in PAH emissions from LPG call for additional future tests to identify the major

  1. Mechanistic Investigation into the Decarboxylation of Aromatic Carboxylic Acids

    Energy Technology Data Exchange (ETDEWEB)

    Britt, P F; Buchanan, III, A C; Eskay, T P; Mungall, W S

    1999-08-22

    It has been proposed that carboxylic acids and carboxylates are major contributors to cross-linking reactions in low-rank coals and inhibit its thermochemical processing. Therefore, the thermolysis of aromatic carboxylic acids was investigated to determine the mechanisms of decarboxylation at temperatures relevant to coal processing, and to determine if decarboxylation leads to cross-linking (i.e., formation of more refractory products). From the thcrmolysis of simple and polymeric coal model compounds containing aromatic carboxylic acids at 250-425 °C, decarboxylation was found to occur primarily by an acid promoted ionic pathway. Carboxylate salts were found to enhance the decarboxylation rate, which is consistent with the proposed cationic mechanism. Thermolysis of the acid in an aromatic solvent, such as naphthalene, produced a small amount of arylated products (~5 mol%)), which constitute a low-temperature cross-link. These arylated products were formed by the rapid decomposition of aromatic anhydrides, which are in equilibrium with the acid. These anhydrides decompose by a free radical induced decomposition pathway to form atyl radicals that can add to aromatic rings to form cross-links or abstract hydrogen. Large amounts of CO were formed in the thennolysis of the anhydrides which is consistent with the induced decomposition pathway. CO was also formed in the thermolysis of the carboxylic acids in aromatic solvents which is consistent with the formation and decomposition of the anhydride. The formation of anhydride linkages and cross-links was found to be very sensitive to the reactions conditions. Hydrogen donor solvents, such as tetralin, and water were found to decrease the formation of arylated products. Silar reaction pathways were also found in the thermolysis of a polymeric model that contained aromatic carboxylic acids. In this case, anhydride formation and decomposition produced an insoluble polymer, while the O-methylated polymer and the non

  2. Global simulation of aromatic volatile organic compounds in the atmosphere

    Science.gov (United States)

    Cabrera Perez, David; Taraborrelli, Domenico; Pozzer, Andrea

    2015-04-01

    Among the large number of chemical compounds in the atmosphere, the organic group plays a key role in the tropospheric chemistry. Specifically the subgroup called aromatics is of great interest. Aromatics are the predominant trace gases in urban areas due to high emissions, primarily by vehicle exhausts and fuel evaporation. They are also present in areas where biofuel is used (i.e residential wood burning). Emissions of aromatic compounds are a substantial fraction of the total emissions of the volatile organic compounds (VOC). Impact of aromatics on human health is very important, as they do not only contribute to the ozone formation in the urban environment, but they are also highly toxic themselves, especially in the case of benzene which is able to trigger a range of illness under long exposure, and of nitro-phenols which cause detrimental for humans and vegetation even at very low concentrations. The aim of this work is to assess the atmospheric impacts of aromatic compounds on the global scale. The main goals are: lifetime and budget estimation, mixing ratios distribution, net effect on ozone production and OH loss for the most emitted aromatic compounds (benzene, toluene, xylenes, ethylbenzene, styrene and trimethylbenzenes). For this purpose, we use the numerical chemistry and climate simulation ECHAM/MESSy Atmospheric Chemistry (EMAC) model to build the global atmospheric budget for the most emitted and predominant aromatic compounds in the atmosphere. A set of emissions was prepared in order to include biomass burning, vegetation and anthropogenic sources of aromatics into the model. A chemical mechanism based on the Master Chemical Mechanism (MCM) was developed to describe the chemical oxidation in the gas phase of these aromatic compounds. MCM have been reduced in terms of number of chemical equation and species in order to make it affordable in a 3D model. Additionally other features have been added, for instance the production of HONO via ortho

  3. The mutagenic potential of high flash aromatic naphtha.

    Science.gov (United States)

    Schreiner, C A; Edwards, D A; McKee, R H; Swanson, M; Wong, Z A; Schmitt, S; Beatty, P

    1989-06-01

    Catalytic reforming is a refining process that converts naphthenes to aromatics by dehydrogenation to make higher octane gasoline blending components. A portion of this wide boiling range hydrocarbon stream can be separated by distillation and used for other purposes. One such application is a mixture of predominantly 9-carbon aromatic molecules (C9 aromatics, primarily isomers of ethyltoluene and trimethylbenzene), which is removed and used as a solvent--high-flash aromatic naphtha. A program was initiated to assess the toxicological properties of high-flash aromatic naphtha since there may be human exposure through inhalation or external body contact. The current study was conducted partly to assess the potential for mutagenic activity and also to assist in an assessment of carcinogenic potential. The specific tests utilized included the Salmonella/mammalian microsome mutagenicity assay, the hypoxanthine-guanine phosphoribosyl transferase (HGPRT) forward mutation assay in CHO cells, in vitro chromosome aberration and sister chromatid exchange (SCE) assays in CHO cells, and an in vivo chromosome aberration assay in rat bone marrow.

  4. Degradation of aromatic compounds in plants grown under aseptic conditions

    Energy Technology Data Exchange (ETDEWEB)

    Mithaishvili, T.; Ugrekhelidze, D.; Tsereteli, B.; Sadunishvili, T.; Kvesitadze, G. [Durmishidze Inst. of Biochemistry and Biotechnology, Academy of Sciences of Georgia, Tbilisi (Georgia); Scalla, R. [Lab. des Xenobiotiques, INRA, Toulouse (France)

    2005-02-01

    The aim of the work is to investigate the ability of higher plants to absorb and detoxify environmental pollutants - aromatic compounds via aromatic ring cleavage. Transformation of {sup 14}C specifically labelled benzene derivatives, [1-6-{sup 14}C]-nitrobenzene, [1-6-{sup 14}C]-aniline, [1-{sup 14}C]- and [7-{sup 14}C]-benzoic acid, in axenic seedlings of maize (Zea mays L.), kidney bean (Phaseolus vulgaris L.), pea (Pisum sativum L.) and pumpkin (Cucurbita pepo L.) were studied. After penetration in plants, the above xenobiotics are transformed by oxidative or reductive reactions, conjugation with cell endogenous compounds, and binding to biopolymers. The initial stage of oxidative degradation consists in hydroxylation reactions. The aromatic ring can then be cleaved and degraded into organic acids of the Krebs cycle. Ring cleavage is accompanied by {sup 14}CO{sub 2} evolution. Aromatic ring cleavage in plants has thus been demonstrated for different xenobiotics carrying different substitutions on their benzene ring. Conjugation with low molecular peptides is the main pathway of aromatic xenobiotics detoxification. Peptide conjugates are formed both by the initial xenobiotics (except nitrobenzene) and by intermediate transformation products. The chemical nature of the radioactive fragment and the amino acid composition of peptides participating in conjugation were identified. (orig.)

  5. Aromaticity in Group 14 homologues of the cyclopropenylium cation.

    Science.gov (United States)

    Fernández, Israel; Duvall, Matthew; I-Chia Wu, Judy; Schleyer, Paul von Ragué; Frenking, Gernot

    2011-02-11

    The nature of the bonding and the aromaticity of the heavy Group 14 homologues of cyclopropenylium cations E3H3+ and E2H2E'H+ (E, E' = C-Pb) have been investigated systematically at the BP86/TZ2P DFT level by using several methods. Aromatic stabilization energies (ASE) were evaluated from the values obtained from energy decomposition analysis (EDA) of charged acyclic reference molecules. The EDA-ASE results compare well with the extra cyclic resonance energy (ECRE) values given by the block localized wavefunction (BLW) method. Although all compounds investigated are Hückel 4n+2 π electron species, their ASEs indicate that the inclusion of Group 14 elements heavier than carbon reduces the aromaticity; the parent C3H3+ ion and Si2H2CH+ are the most aromatic, and Pb3H3+ is the least so. The higher energies for the cyclopropenium analogues reported in 1995 employed an isodesmic scheme, and are reinterpreted by using the BLW method. The decrease in the strength of both the π cyclic conjugation and the aromaticity in the order C ≫ Si>Ge>Sn>Pb agrees reasonably well with the trends given by the refined nucleus-independent chemical shift NICS(0)πzz index.

  6. Global atmospheric budget of simple monocyclic aromatic compounds

    Directory of Open Access Journals (Sweden)

    D. Cabrera-Perez

    2016-06-01

    Full Text Available The global atmospheric budget and distribution of monocyclic aromatic compounds is estimated, using an atmospheric chemistry general circulation model. Simulation results are evaluated with an ensemble of surface and aircraft observations with the goal of understanding emission, production and removal of these compounds.Anthropogenic emissions provided by the RCP database represent the largest source of aromatics in the model (≃ 23 TgC year−1 and biomass burning from the GFAS inventory the second largest (≃ 5 TgC year−1. The simulated chemical production of aromatics accounts for  ≃ 5 TgC year−1. The atmospheric burden of aromatics sums up to 0.3 TgC. The main removal process of aromatics is photochemical decomposition (≃ 27 TgC  year−1, while wet and dry deposition are responsible for a removal of  ≃ 4 TgC year−1.Simulated mixing ratios at the surface and elsewhere in the troposphere show good spatial and temporal agreement with the observations for benzene, although the model generally underestimates mixing ratios. Toluene is generally well reproduced by the model at the surface, but mixing ratios in the free troposphere are underestimated. Finally, larger discrepancies are found for xylenes: surface mixing ratios are not only overestimated but also a low temporal correlation is found with respect to in situ observations.

  7. Highly condensed aromatics and their connection to hydrogenation asphalts

    Energy Technology Data Exchange (ETDEWEB)

    Boente, L.

    1944-11-22

    An attempt is made to account for the structure of asphalts and resins which arose in residues upon hydrogenation of coal. The main assumption is that most of these asphalts consisted of highly condensed aromatics, which are considered as derivatives of the substance coronene, which could be described as having the structure consisting of six benzene rings arranged around a central seventh benzene ring. Part of the discussion is speculative, but evidence is given which had led to that speculation. The asphalts had been very hard to analyze exactly, partly because of their very low solubility in most solvents and their very high boiling points. Possible mechanisms for the formation of such highly condensed aromatics during the hydrogenation process are described along with experimental work aimed in part at hydrogenating these aromatics and in part at producing them by condensation reactions of aluminum chloride on coronene. Some of the products of the condensation reactions even resembled coke or soot, while others were red substances which fluoresced green in phenanthrene solution. It is hypothesized that coronene could be looked upon as the basic nucleus for a whole series of highly condensed aromatic molecules, in the same way that benzene is looked upon as the basic nucleus for a whole series of aromatic compounds.

  8. POLYCYCLIC AROMATIC HYDROCARBON FAR-INFRARED SPECTROSCOPY

    International Nuclear Information System (INIS)

    Boersma, C.; Mattioda, A. L.; Tielens, A. G. G. M.; Allamandola, L. J.; Bauschlicher, C. W. Jr; Ricca, A.; Peeters, E.

    2011-01-01

    The far-IR characteristics of astrophysically relevant polycyclic aromatic hydrocarbons (PAHs) averaging in size around 100 carbon atoms have been studied using the theoretical spectra in the NASA Ames PAH IR Spectroscopic Database. These spectra were calculated using density functional theory. Selections of PAH species are made, grouped together by common characteristics or trends, such as size, shape, charge, and composition, and their far-IR spectra compared. The out-of-plane modes involving the entire molecule are explored in detail, astronomical relevance is assessed, and an observing strategy is discussed. It is shown that PAHs produce richer far-IR spectra with increasing size. PAHs also produce richer far-IR spectra with increasing number of irregularities. However, series of irregular-shaped PAHs with the same compact core have common 'Jumping-Jack' modes that 'pile up' at specific frequencies in their average spectrum. For the PAHs studied here, around 100 carbon atoms in size, this band falls near 50 μm. PAH charge and nitrogen inclusion affect band intensities but have little effect on far-IR band positions. Detailed analysis of the two-dimensional, out-of-plane bending 'drumhead' modes in the coronene and pyrene 'families' and the one-dimensional, out-of-plane bending 'bar' modes in the acene 'family' show that these molecular vibrations can be treated as classical vibrating sheets and bars of graphene, respectively. The analysis also shows that the peak position of these modes is very sensitive to the area of the emitting PAH and does not depend on the particular geometry. Thus, these longest wavelength PAH bands could provide a unique handle on the size of the largest species in the interstellar PAH family. However, these bands are weak. Observing highly excited regions showing the mid-IR bands in which the emission from classical dust peaks at short wavelengths offers the best chance of detecting PAH emission in the far-IR. For these regions

  9. Wide applicability of high-Tc pairing originating from coexisting wide and incipient narrow bands in quasi-one-dimensional systems

    Science.gov (United States)

    Matsumoto, Karin; Ogura, Daisuke; Kuroki, Kazuhiko

    2018-01-01

    We study superconductivity in the Hubbard model on various quasi-one-dimensional lattices with coexisting wide and narrow bands originating from multiple sites within a unit cell, where each site corresponds to a single orbital. The systems studied are the two-leg and three-leg ladders, the diamond chain, and the crisscross ladder. These one-dimensional lattices are weakly coupled to form two-dimensional (quasi-one-dimensional) ones, and the fluctuation exchange approximation is adopted to study spin-fluctuation-mediated superconductivity. When one of the bands is perfectly flat and the Fermi level intersecting the wide band is placed in the vicinity of, but not within, the flat band, superconductivity arising from the interband scattering processes is found to be strongly enhanced owing to the combination of the light electron mass of the wide band and the strong pairing interaction due to the large density of states of the flat band. Even when the narrow band has finite bandwidth, the pairing mechanism still works since the edge of the narrow band, due to its large density of states, plays the role of the flat band. The results indicate the wide applicability of the high-Tc pairing mechanism due to coexisting wide and "incipient" narrow bands in quasi-one-dimensional systems.

  10. Host-associated divergence and incipient speciation in the yucca moth Prodoxus coloradensis (Lepidoptera: Prodoxidae) on three species of host plants.

    Science.gov (United States)

    Drummond, C S; Xue, H-J; Yoder, J B; Pellmyr, O

    2010-08-01

    A wide range of evolutionary processes have been implicated in the diversification of yuccas and yucca moths, which exhibit ecological relationships that extend from obligate plant-pollinator mutualisms to commensalist herbivory. Prodoxus coloradensis (Lepidoptera: Prodoxidae) is a yucca moth, which feeds on the flowering stalks of three Yucca species as larvae, but does not provide pollination service. To test for evidence of host-associated speciation, we examined the genetic structure of P. coloradensis using mitochondrial (cytochrome oxidase I) and nuclear (elongation factor 1 alpha) DNA sequence data. Multilocus coalescent simulations indicate that moths on different host plant species are characterized by recent divergence and low levels of effective migration, with large effective population sizes and considerable retention of shared ancestral polymorphism. Although geographical distance explains a proportion of the mitochondrial and nuclear DNA variation among moths on different species of Yucca, the effect of host specificity on genetic distance remains significant after accounting for spatial isolation. The results of this study indicate that differentiation within P. coloradensis is consistent with the evolution of incipient species affiliated with different host plants, potentially influenced by sex-biased dispersal and female philopatry.

  11. Sulfide Catalysts Supported on Porous Aromatic Frameworks for Naphthalene Hydroprocessing

    Directory of Open Access Journals (Sweden)

    Eduard Karakhanov

    2016-08-01

    Full Text Available This paper describes the first example of using porous aromatic frameworks as supports for sulfide catalysts for the hydrogenation of aromatic hydrocarbons. The synthesis of bimetallic Ni-W and Ni-Mo sulfides was performed by in situ decomposition of [(n-Bu4N]2[Ni(MeS42] (Me = W, Mo complexes, supported on mesoporous aromatic framework with a diamond-like structure. It is shown that the highest naphthalene conversions were achieved in the case of additional sulfidation with sulfur. After the reaction, catalysts were characterized by X-ray photoelectron spectroscopy and high-resolution transmission electron microscopy. The activity of synthesized catalysts has been studied using naphthalene as a model substrate. The materials used in this study were substantially active in hydrogenation and slightly in hydrocracking of naphthalene.

  12. Molecular insights into the enzyme promiscuity of an aromatic prenyltransferase.

    Science.gov (United States)

    Chen, Ridao; Gao, Bingquan; Liu, Xiao; Ruan, Feiying; Zhang, Yong; Lou, Jizhong; Feng, Keping; Wunsch, Carsten; Li, Shu-Ming; Dai, Jungui; Sun, Fei

    2017-02-01

    Aromatic prenyltransferases (aPTases) transfer prenyl moieties from isoprenoid donors to various aromatic acceptors, some of which have the rare property of extreme enzymatic promiscuity toward both a variety of prenyl donors and a large diversity of acceptors. In this study, we discovered a new aPTase, AtaPT, from Aspergillus terreus that exhibits unprecedented promiscuity toward diverse aromatic acceptors and prenyl donors and also yields products with a range of prenylation patterns. Systematic crystallographic studies revealed various discrete conformations for ligand binding with donor-dependent acceptor specificity and multiple binding sites within a spacious hydrophobic substrate-binding pocket. Further structure-guided mutagenesis of active sites at the substrate-binding pocket is responsible for altering the specificity and promiscuity toward substrates and the diversity of product prenylations. Our study reveals the molecular mechanism underlying the promiscuity of AtaPT and suggests an efficient protein engineering strategy to generate new prenylated derivatives in drug discovery applications.

  13. Ferroelectric and incipient ferroelectric properties of a novel Sr.sub.9-x./sub.Pb.sub.x./sub.Ce.sub.2./sub.Ti.sub.12./sub.O.sub.36./sub. (x=0-9) ceramic system

    Czech Academy of Sciences Publication Activity Database

    Kamba, Stanislav; Savinov, Maxim; Laufek, F.; Tkáč, O.; Kadlec, Christelle; Veljko, Sergiy; John, E.V.; Subodh, G.; Sebastian, M. T.; Klementová, Mariana; Bovtun, Viktor; Pokorný, Jan; Goian, Veronica; Petzelt, Jan

    2009-01-01

    Roč. 21, č. 5 (2009), s. 811-819 ISSN 0897-4756 R&D Projects: GA ČR(CZ) GA202/06/0403 Institutional research plan: CEZ:AV0Z10100520 Keywords : ferroelectrics * crystal structure * incipient ferroelectrics * soft mode Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 5.368, year: 2009 http://pubs.acs.org/doi/abs/10.1021/cm803058q

  14. Classification of Malaysia aromatic rice using multivariate statistical analysis

    Energy Technology Data Exchange (ETDEWEB)

    Abdullah, A. H.; Adom, A. H.; Shakaff, A. Y. Md; Masnan, M. J.; Zakaria, A.; Rahim, N. A. [School of Mechatronic Engineering, Universiti Malaysia Perlis, Kampus Pauh Putra, 02600 Arau, Perlis (Malaysia); Omar, O. [Malaysian Agriculture Research and Development Institute (MARDI), Persiaran MARDI-UPM, 43400 Serdang, Selangor (Malaysia)

    2015-05-15

    Aromatic rice (Oryza sativa L.) is considered as the best quality premium rice. The varieties are preferred by consumers because of its preference criteria such as shape, colour, distinctive aroma and flavour. The price of aromatic rice is higher than ordinary rice due to its special needed growth condition for instance specific climate and soil. Presently, the aromatic rice quality is identified by using its key elements and isotopic variables. The rice can also be classified via Gas Chromatography Mass Spectrometry (GC-MS) or human sensory panels. However, the uses of human sensory panels have significant drawbacks such as lengthy training time, and prone to fatigue as the number of sample increased and inconsistent. The GC–MS analysis techniques on the other hand, require detailed procedures, lengthy analysis and quite costly. This paper presents the application of in-house developed Electronic Nose (e-nose) to classify new aromatic rice varieties. The e-nose is used to classify the variety of aromatic rice based on the samples odour. The samples were taken from the variety of rice. The instrument utilizes multivariate statistical data analysis, including Principal Component Analysis (PCA), Linear Discriminant Analysis (LDA) and K-Nearest Neighbours (KNN) to classify the unknown rice samples. The Leave-One-Out (LOO) validation approach is applied to evaluate the ability of KNN to perform recognition and classification of the unspecified samples. The visual observation of the PCA and LDA plots of the rice proves that the instrument was able to separate the samples into different clusters accordingly. The results of LDA and KNN with low misclassification error support the above findings and we may conclude that the e-nose is successfully applied to the classification of the aromatic rice varieties.

  15. Polycyclic aromatic hydrocarbons in air samples of meat smokehouses

    DEFF Research Database (Denmark)

    Hansen, Åse Marie; Olsen, I L; Poulsen, O M

    1992-01-01

    In a screening programme nine Danish meat smokehouses were randomly selected for measurements on concentration of airborne polycyclic aromatic hydrocarbons (PAH). A total of 23 stationary air samples were collected during the entire working period of the kiln either above the kiln doors or approx......In a screening programme nine Danish meat smokehouses were randomly selected for measurements on concentration of airborne polycyclic aromatic hydrocarbons (PAH). A total of 23 stationary air samples were collected during the entire working period of the kiln either above the kiln doors...

  16. Unleaded gasoline with reduction in benzene and aromatics

    International Nuclear Information System (INIS)

    Ahmed, I.

    2003-01-01

    The trend today is towards making gasoline more environment and human friendly or in other words making gasoline a really clean fuel. This paper covers the ill effects of benzene and aromatics and the driving force behind their reduction in gasoline worldwide. It addresses health concerns specifically, and the theme is unleaded gasoline without simultaneously addressing reduction in benzene and aromatics is more harmful. The paper cites worldwide case studies, and also the World Bank (WB), Government of Pakistan (GoP), and United Nations (UN) efforts in this area in Pakistan. (author)

  17. New insights into the formation of fungal aromatic polyketides.

    Science.gov (United States)

    Crawford, Jason M; Townsend, Craig A

    2010-12-01

    Fungal aromatic polyketides constitute a large family of bioactive natural products and are synthesized by the non-reducing group of iterative polyketide synthases (PKSs). Their diverse structures arise from selective enzymatic modifications of reactive, enzyme-bound poly-β-keto intermediates. How iterative PKSs control starter unit selection, polyketide chain initiation and elongation, intermediate folding and cyclization, selective redox or modification reactions during assembly, and product release are central mechanistic questions underlying iterative catalysis. This Review highlights recent insights into these questions, with a particular focus on the biosynthetic programming of fungal aromatic polyketides, and draws comparisons with the allied biosynthetic processes in bacteria.

  18. Interaction of aromatic molecules with small gold clusters

    Science.gov (United States)

    Molina, Luis M.; López, María. J.; Alonso, Julio A.

    2017-09-01

    Ab initio density functional simulations have been performed to study the adsorption of aromatic molecules (benzene and toluene) on small Aun clusters. The calculations reveal a strong interaction between gold and π electrons of benzene, accompanied by a small electronic charge transfer from benzene to gold. We report a variety of binding conformations, with varying degrees of contact between the carbon atoms in benzene and the cluster. Therefore, the interaction between the aromatic part of molecules involved in the synthesis of fine chemicals catalyzed by gold must not be neglected, and could play an important role during some reaction stages.

  19. Adsorption of polar, nonpolar, and substituted aromatics to colloidal graphene oxide nanoparticles

    NARCIS (Netherlands)

    Wang, Fang; Haftka, Joris J H; Sinnige, Theo L.; Hermens, Joop L M; Chen, Wei

    2014-01-01

    We conducted batch adsorption experiments to understand the adsorptive properties of colloidal graphene oxide nanoparticles (GONPs) for a range of environmentally relevant aromatics and substituted aromatics, including model nonpolar compounds (pyrene, phenanthrene, naphthalene, and

  20. Applications of electrochemically-modulated liquid chromatography (EMLC): Separations of aromatic amino acids and polycyclic aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Deng, Li [Iowa State Univ., Ames, IA (United States)

    1998-03-27

    The research in this thesis explores the separation capabilities of a new technique termed electrochemically-modulated liquid chromatography (EMLC). The thesis begins with a general introduction section which provides a literature review of this technique as well as a brief background discussion of the two research projects in each of the next two chapters. The two papers which follow investigate the application of EMLC to the separation of a mixture of aromatic amino acids and of a mixture of polycyclic aromatic hydrocarbons (PAHs). The last section presents general conclusions and summarizes the thesis. References are compiled in the reference section of each chapter. The two papers have been removed for separate processing.

  1. The Lund University Checklist for Incipient Exhaustion–a cross–sectional comparison of a new instrument with similar contemporary tools

    Directory of Open Access Journals (Sweden)

    Roger Persson

    2016-04-01

    Full Text Available Abstract Background Stress-related health problems (e.g., work-related exhaustion are a societal concern in many postindustrial countries. Experience suggests that early detection and intervention are crucial in preventing long-term negative consequences. In the present study, we benchmark a new tool for early identification of work-related exhaustion–the Lund University Checklist for Incipient Exhaustion (LUCIE–against other contextually relevant inventories and two contemporary Swedish screening scales. Methods A cross-sectional population sample (n = 1355 completed: LUCIE, Karolinska Exhaustion Disorder Scale (KEDS, Self-reported Exhaustion Disorder Scale (s-ED, Shirom-Melamed Burnout Questionnaire (SMBQ, Utrecht Work Engagement Scale (UWES-9, Job Content Questionnaire (JCQ, Big Five Inventory (BFI, and items concerning work-family interference and stress in private life. Results Increasing signs of exhaustion on LUCIE were positively associated with signs of exhaustion on KEDS and s-ED. The prevalence rates were 13.4, 13.8 and 7.8 %, respectively (3.8 % were identified by all three instruments. Increasing signs of exhaustion on LUCIE were also positively associated with reports of burnout, job demands, stress in private life, family-to-work interference and neuroticism as well as negatively associated with reports of job control, job support and work engagement. Conclusions LUCIE, which is intended to detect pre-stages of ED, exhibits logical and coherent positive relations with KEDS and s-ED as well as other conceptually similar inventories. The results suggest that LUCIE has the potential to detect mild states of exhaustion (possibly representing pre-stages to ED that if not brought to the attention of the healthcare system and treated, may develop in to ED. The prospective validity remains to be evaluated.

  2. The Lund University Checklist for Incipient Exhaustion-a cross-sectional comparison of a new instrument with similar contemporary tools.

    Science.gov (United States)

    Persson, Roger; Österberg, Kai; Viborg, Njördur; Jönsson, Peter; Tenenbaum, Artur

    2016-04-21

    Stress-related health problems (e.g., work-related exhaustion) are a societal concern in many postindustrial countries. Experience suggests that early detection and intervention are crucial in preventing long-term negative consequences. In the present study, we benchmark a new tool for early identification of work-related exhaustion-the Lund University Checklist for Incipient Exhaustion (LUCIE)-against other contextually relevant inventories and two contemporary Swedish screening scales. A cross-sectional population sample (n = 1355) completed: LUCIE, Karolinska Exhaustion Disorder Scale (KEDS), Self-reported Exhaustion Disorder Scale (s-ED), Shirom-Melamed Burnout Questionnaire (SMBQ), Utrecht Work Engagement Scale (UWES-9), Job Content Questionnaire (JCQ), Big Five Inventory (BFI), and items concerning work-family interference and stress in private life. Increasing signs of exhaustion on LUCIE were positively associated with signs of exhaustion on KEDS and s-ED. The prevalence rates were 13.4, 13.8 and 7.8 %, respectively (3.8 % were identified by all three instruments). Increasing signs of exhaustion on LUCIE were also positively associated with reports of burnout, job demands, stress in private life, family-to-work interference and neuroticism as well as negatively associated with reports of job control, job support and work engagement. LUCIE, which is intended to detect pre-stages of ED, exhibits logical and coherent positive relations with KEDS and s-ED as well as other conceptually similar inventories. The results suggest that LUCIE has the potential to detect mild states of exhaustion (possibly representing pre-stages to ED) that if not brought to the attention of the healthcare system and treated, may develop in to ED. The prospective validity remains to be evaluated.

  3. Non-equilibrium estimates of gene flow inferred from nuclear genealogies suggest that Iberian and North African wall lizards (Podarcis spp. are an assemblage of incipient species

    Directory of Open Access Journals (Sweden)

    Harris D James

    2008-02-01

    Full Text Available Abstract Background The study of recently-diverged species offers significant challenges both in the definition of evolutionary entities and in the estimation of gene flow among them. Iberian and North African wall lizards (Podarcis constitute a cryptic species complex for which previous assessments of mitochondrial DNA (mtDNA and allozyme variation are concordant in describing the existence of several highly differentiated evolutionary units. However, these studies report important differences suggesting the occurrence of gene flow among forms. Here we study sequence variation in two nuclear introns, β-fibint7 and 6-Pgdint7, to further investigate overall evolutionary dynamics and test hypotheses related to species delimitation within this complex. Results Both nuclear gene genealogies fail to define species as monophyletic. To discriminate between the effects of incomplete lineage sorting and gene flow in setting this pattern, we estimated migration rates among species using both FST-based estimators of gene flow, which assume migration-drift equilibrium, and a coalescent approach based on a model of divergence with gene flow. Equilibrium estimates of gene flow suggest widespread introgression between species, but coalescent estimates describe virtually zero admixture between most (but not all species pairs. This suggests that although gene flow among forms may have occurred the main cause for species polyphyly is incomplete lineage sorting, implying that most forms have been isolated since their divergence. This observation is therefore in accordance with previous reports of strong differentiation based on mtDNA and allozyme data. Conclusion These results corroborate most forms of Iberian and North African Podarcis as differentiated, although incipient, species, supporting a gradual view of speciation, according to which species may persist as distinct despite some permeability to genetic exchange and without having clearly definable genetic

  4. Late-Life Depressive Symptoms and Lifetime History of Major Depression: Cognitive Deficits are Largely Due to Incipient Dementia rather than Depression.

    Science.gov (United States)

    Heser, Kathrin; Bleckwenn, Markus; Wiese, Birgitt; Mamone, Silke; Riedel-Heller, Steffi G; Stein, Janine; Lühmann, Dagmar; Posselt, Tina; Fuchs, Angela; Pentzek, Michael; Weyerer, Siegfried; Werle, Jochen; Weeg, Dagmar; Bickel, Horst; Brettschneider, Christian; König, Hans-Helmut; Maier, Wolfgang; Scherer, Martin; Wagner, Michael

    2016-08-01

    Late-life depression is frequently accompanied by cognitive impairments. Whether these impairments indicate a prodromal state of dementia, or are a symptomatic expression of depression per se is not well-studied. In a cohort of very old initially non-demented primary care patients (n = 2,709, mean age = 81.1 y), cognitive performance was compared between groups of participants with or without elevated depressive symptoms and with or without subsequent dementia using ANCOVA (adjusted for age, sex, and education). Logistic regression analyses were computed to predict subsequent dementia over up to six years of follow-up. The same analytical approach was performed for lifetime major depression. Participants with elevated depressive symptoms without subsequent dementia showed only small to medium cognitive deficits. In contrast, participants with depressive symptoms with subsequent dementia showed medium to very large cognitive deficits. In adjusted logistic regression models, learning and memory deficits predicted the risk for subsequent dementia in participants with depressive symptoms. Participants with a lifetime history of major depression without subsequent dementia showed no cognitive deficits. However, in adjusted logistic regression models, learning and orientation deficits predicted the risk for subsequent dementia also in participants with lifetime major depression. Marked cognitive impairments in old age depression should not be dismissed as "depressive pseudodementia", but require clinical attention as a possible sign of incipient dementia. Non-depressed elderly with a lifetime history of major depression, who remained free of dementia during follow-up, had largely normal cognitive performance.

  5. Osteopontin is a strong predictor of incipient diabetic nephropathy, cardiovascular disease, and all-cause mortality in patients with type 1 diabetes.

    Science.gov (United States)

    Gordin, Daniel; Forsblom, Carol; Panduru, Nicolae M; Thomas, Merlin C; Bjerre, Mette; Soro-Paavonen, Aino; Tolonen, Nina; Sandholm, Niina; Flyvbjerg, Allan; Harjutsalo, Valma; Groop, Per-Henrik

    2014-09-01

    Osteopontin (OPN) is a multifunctional protein suggested to be a player in the arterial disease of patients with type 2 diabetes. However, its role for complications in patients with type 1 diabetes (T1D) is unknown. We therefore investigated the associations between OPN and diabetic vascular complications and all-cause mortality in patients with T1D. Serum OPN was measured in 2,145 adults with T1D without end-stage renal disease (ESRD; dialysis or transplantation) as part of the Finnish Diabetic Nephropathy (FinnDiane) Study. Data on renal status, cardiovascular disease (CVD), and all-cause mortality during follow-up were verified from medical files, hospital discharge registries, and the Finnish National Death Registry, respectively. The median follow-up time was 10.5 (interquartile range 8.9-11.8) years. Serum OPN was higher at baseline in patients who developed incident microalbuminuria (16.0 ± 0.9 vs. 14.1 ± 0.2 µg/L; P = 0.04), progressed to ESRD (28.3 ± 1.7 vs. 15.4 ± 0.2 µg/L; P risk factors. Even after calculating reclassification indexes, OPN was predictive of CVD and all-cause mortality beyond the Framingham risk score covariates and hs-CRP. Serum OPN is a strong predictor of incipient diabetic nephropathy, a first-ever CVD event, and all-cause mortality in patients with T1D. Serum OPN may be of clinical significance for the risk prediction of CVD events in patients with T1D. © 2014 by the American Diabetes Association. Readers may use this article as long as the work is properly cited, the use is educational and not for profit, and the work is not altered.

  6. Palladium-catalysed electrophilic aromatic C-H fluorination

    Science.gov (United States)

    Yamamoto, Kumiko; Li, Jiakun; Garber, Jeffrey A. O.; Rolfes, Julian D.; Boursalian, Gregory B.; Borghs, Jannik C.; Genicot, Christophe; Jacq, Jérôme; van Gastel, Maurice; Neese, Frank; Ritter, Tobias

    2018-02-01

    Aryl fluorides are widely used in the pharmaceutical and agrochemical industries, and recent advances have enabled their synthesis through the conversion of various functional groups. However, there is a lack of general methods for direct aromatic carbon-hydrogen (C-H) fluorination. Conventional methods require the use of either strong fluorinating reagents, which are often unselective and difficult to handle, such as elemental fluorine, or less reactive reagents that attack only the most activated arenes, which reduces the substrate scope. A method for the direct fluorination of aromatic C-H bonds could facilitate access to fluorinated derivatives of functional molecules that would otherwise be difficult to produce. For example, drug candidates with improved properties, such as increased metabolic stability or better blood-brain-barrier penetration, may become available. Here we describe an approach to catalysis and the resulting development of an undirected, palladium-catalysed method for aromatic C-H fluorination using mild electrophilic fluorinating reagents. The reaction involves a mode of catalysis that is unusual in aromatic C-H functionalization because no organometallic intermediate is formed; instead, a reactive transition-metal-fluoride electrophile is generated catalytically for the fluorination of arenes that do not otherwise react with mild fluorinating reagents. The scope and functional-group tolerance of this reaction could provide access to functional fluorinated molecules in pharmaceutical and agrochemical development that would otherwise not be readily accessible.

  7. A neurotoxicity assessment of high flash aromatic naphtha.

    Science.gov (United States)

    Douglas, J F; McKee, R H; Cagen, S Z; Schmitt, S L; Beatty, P W; Swanson, M S; Schreiner, C A; Ulrich, C E; Cockrell, B Y

    1993-01-01

    Catalytic reforming is a refining process that converts naphthenes to aromatics by dehydrogenation to make higher octane gasoline blending components. A portion of this wide-boiling range hydrocarbon stream can be separated by distillation and used for other purposes. One such application is a mixture of predominantly 9-carbon aromatic molecules (C9 Aromatics, primarily isomers of ethyltoluene and trimethylbenzene), which is removed and used as a solvent also known as High Flash Aromatic Naphtha (HFAN). A program was initiated to assess the toxicological properties of HFAN since there may be human exposure, especially in the workplace. The current study was conducted to assess the potential for neurotoxicity in the rat. Adult male Sprague-Dawley rats of approximately 300 grams body weight, in groups of twenty, were exposed by inhalation to HFAN for 90 days at concentrations of 0, 100, 500, and 1500 ppm. During this period the animals were tested monthly for motor activity and in a functional observation battery. After three months of exposure, for 6 hours/day, 5 days/week, 10 animals/group/sex were sacrificed and selected nervous system tissue was examined histopathologically. No signs of neurotoxicity were seen in any of the evaluated parameters, nor was there evidence of pathologic changes in any of the examined tissues.

  8. Mycotoxicogenic fungal inhibition by innovative cheese cover with aromatic plants.

    Science.gov (United States)

    Moro, Armando; Librán, Celia M; Berruga, M Isabel; Zalacain, Amaya; Carmona, Manuel

    2013-03-30

    The use of aromatic plants and their extracts with antimicrobial properties may be compromised in the case of cheese, as some type of fungal starter is needed during its production. Penicillium verrucosum is considered a common cheese spoiler. The aim of this study was to evaluate the innovative use of certain aromatic plants as natural cheese covers in order to prevent mycotoxicogenic fungal growth (P. verrucosum). A collection of 12 essential oils (EOs) was obtained from various aromatic plants by solvent-free microwave extraction technology, and volatile characterisation of the EOs was carried out by gas chromatography/mass spectrometry. The most effective EOs against P. verrucosum were obtained from Anethum graveolens, Hyssopus officinalis and Chamaemelum nobile, yielding 50% inhibition of fungal growth at concentration values lower than 0.02 µL mL⁻¹. All EOs showed high volatile heterogeneity, with α-phellandrene, pinocamphone, isopinocamphone, α-pinene, camphene, 1,8-cineole, carvacrol and trans-anethole being found to be statistically significant in the antifungal model. The use of these aromatic plants as natural covers on cheese can satisfactorily inhibit the growth of some mycotoxicogenic fungal spoilers. Among the volatile compounds present, α- and β-phellandrene were confirmed as the most relevant in the inhibition. © 2012 Society of Chemical Industry.

  9. The aromatic and polyphenolic composition of Roman camomile tea.

    Science.gov (United States)

    Carnat, A; Carnat, A P; Fraisse, D; Ricoux, L; Lamaison, J L

    2004-01-01

    The qualitative and quantitative composition of the main aromatic and polyphenolic constituents of infusion from Chamaemelum nobile flowers was examined. The camomile tea contained a large amount of polyphenolic compounds (340 mg/l), the most important being chamaemeloside (155 mg/l). Only traces of essential oil were recovered in tea (7 mg/l).

  10. Polycyclic Aromatic Hydrocarbons (PAHs) and some Trace metals in ...

    African Journals Online (AJOL)

    Polycyclic Aromatic Hydrocarbons (PAHs) and some Trace metals in Yam, Cassava, Orange and Papaya from two Oil and Gas Flaring Impacted Communities in Southern Nigeria. ... metals in response to contamination. Keywords: PAHs levels; Hydrocarbon contaminant exposure; Food safety; Fruits and tubers.

  11. Polycyclic aromatic hydrocarbons in municipal waste ashes from ...

    African Journals Online (AJOL)

    The levels of isolated polycyclic aromatic hydrocarbons (PAH) in ash residues of wastes from some major waste dumps in Lagos, Nigeria, were determined. The total amounts of the PAH in the ashes were in the range of 0.06 – 0.4 mg/g. The ash from the waste dump that contains the highest level also displayed greatest ...

  12. Metal mediated amination of aromatic rings following carbon ...

    Indian Academy of Sciences (India)

    Administrator

    Metal-mediated reactions which result in addition of [NR]2– fragments belong to a reaction class of fundamental importance in chemistry in connection with carbon- nitrogen bond formation processes. In this presentation we wish to report our results on aromatic ring amination of a pendant phenyl ring of coordinated ...

  13. Source apportionment of polycyclic aromatic hydrocarbon in soil ...

    African Journals Online (AJOL)

    The13C/12C isotopic ratios of polycyclic aromatic hydrocarbons (PHCs) for soil samples collected and preserved from contact with any other source(s) of PAHs except atmospheric, between the years 1865 and 1986 in the United Kingdom, were determined, in order to understand PAHs source apportionment within the ...

  14. Inclusion of poly-aromatic hydrocarbon (PAH) molecules in a ...

    Indian Academy of Sciences (India)

    The internal surface of an Mg-Al layered double hydroxide has been functionalized by anchoring carboxy-methyl derivatized -cyclodextrin cavities to the gallery walls. Neutral polyaromatic hydrocarbon (PAH) molecules have been included within the functionalized solid by driving the hydrophobic aromatic molecules from ...

  15. Source determination of polynuclear aromatic hydrocarbons in water ...

    African Journals Online (AJOL)

    SERVER

    2008-02-05

    Feb 5, 2008 ... Polynuclear aromatic hydrocarbons in surface water and sediment of Ekpan Creek of the Warri River were determined with GC Perkin-Elmer/Clarius 500. Compositional patterns of the PAHs were used to distinguish their sources in the aquatic system. The three diagnostic selected concentration ratios of.

  16. Effect of Smoking on Polycyclic Aromatic Hydrocarbons (PAHS ...

    African Journals Online (AJOL)

    ADOWIE PERE

    Department of Chemistry, Michael Okpara University of Agriculture, Umudike,. P.M.B 7267, Umuahia, Abia State, Nigeria. ABSTRACT: The effects of smoking on proximate composition, energy values and concentrations of polycyclic aromatic hydrocarbons (PAHs) were studied in raw and smoked samples of catfish (Clarias ...

  17. Biodegradation of Polycyclic Aromatic Hydrocarbons in Crude oil ...

    African Journals Online (AJOL)

    ADOWIE PERE

    ABSTRACT: Release of crude oil and its products into the environment has resulted in many problems that are of global concern. The objective of this study was to determine effect of Composted Market Waste (CMW) on the degradation of Polycyclic Aromatic Hydrocarbons (PAHs) in crude oil-contaminated soil.

  18. A STUDY OF THE MICROBIOLOGY AND POLYCYCLIC AROMATIC ...

    African Journals Online (AJOL)

    muds (Okparanma et al., 2010). This study therefore aimed at assessing the environmental effects of drill cuttings generated from Ologbo oilfield wells with respect to their microbiological characteristics and the poly cyclic aromatic hydrocarbons compositional profile and their possible sources. MATERIALS AND METHODS.

  19. Metal mediated amination of aromatic rings following carbon ...

    Indian Academy of Sciences (India)

    Administrator

    Metal mediated amination of aromatic rings following carbon-nitrogen bond formation and the coordination chemistry thereof. AMRITA SAHA, AMIT K GHOSH, PARTHA MAJUMDAR and. SREEBRATA GOSWAMI. Department of Inorganic Chemistry, Indian Association for the Cultivation of. Science, Calcutta 700 032, India.

  20. Synthesis and evaluation of aromaticity and tautomerization of ...

    Indian Academy of Sciences (India)

    Nurettin Menges

    the nucleus-independent chemical shift (NICS), has been proposed by Schleyer et al.11 It has been reported that the negative value of the absolute shielding was ...... titative Measures of Aromaticity for Mono-, Bi-, and. Tricyclic Penta- and Hexaatomic Heteroaromatic Ring. Systems and Their Interrelationships, Chem. Rev.

  1. Determination of levels of polycyclic aromatic hydrocarbons in soil ...

    African Journals Online (AJOL)

    Soil samples contaminated with spent motor engine oil collected from Abakaliki auto-mechanic site were analyzed to determine the concentration of polycyclic aromatic hydrocarbon (PAH) components which are often targets in environmental check. Identification and quantification of the PAH components was accomplished ...

  2. Genetics Home Reference: aromatic l-amino acid decarboxylase deficiency

    Science.gov (United States)

    ... and treatment of a new inborn error of neurotransmitter amine synthesis. Neurology. 1992 Oct;42(10):1980-8. Citation on PubMed Hyland K. Inherited disorders affecting dopamine and serotonin: critical neurotransmitters derived from aromatic amino acids. J Nutr. 2007 ...

  3. Interactions of polyhalogenated aromatic hydrocarbons with thyroid hormone metabolism

    NARCIS (Netherlands)

    Schuur, A.G.

    1998-01-01

    This thesis deals with the possible interactions of polyhalogenated aromatic hydrocarbons and/or their metabolites with thyroid hormone metabolism. This chapter summarizes firstly the effects of thyroid hormone on the induction of biotransformation enzymes by PHAHs. Secondly, the results on

  4. Continuous group and electron-count rules in aromaticity

    Indian Academy of Sciences (India)

    Pradeep Kumar

    2018-02-07

    Feb 7, 2018 ... In the present article a group theoretical approach has been used to explain different electron-count rules for aromaticity. A general group theoretical method is presented to derive and unite the different electron count rules (Hückel, Baird, ... benzene, researchers tried to explain it on the basis of spherical ...

  5. Sodium borohydride reduction of aromatic carboxylic acids via ...

    Indian Academy of Sciences (India)

    Unknown

    Abstract. A number of important aromatic carboxylic acids precursors, or intermediates in the syntheses of natural products, are converted into methyl esters and reduced to the corresponding primary alcohols using a sodium borohydride–THF–methanol system. The alcohols are obtained in 70–92% yields in 2–. 5 hours, in ...

  6. Effects of selected multipurpose, medicinal and aromatic plants on in ...

    African Journals Online (AJOL)

    The study was carried out to evaluate the effects of selected multipurpose, medicinal and aromatic plants on the in vitro methane production and microbial diversity. The plants include multi-purpose trees; Pterocarpus santallinoides, Leucaena leucocephala, Albizia lebbek, Albizia saman, Enterolobium cyclocarpum, ...

  7. Biodegradation of polycyclic aromatic hydrocarbons (PAHs) by white ...

    African Journals Online (AJOL)

    ... activity, and Pseudotrametes gibbosa had significant potential due to its higher laccase production and more potent degradation of PAHs. This study provides technical support for pollution amelioration using aboriginal white-rot fungus. Key words: White-rot fungus, laccase, polycyclic aromatic hydrocarbons, degradation.

  8. Thiacalix[4]arene derivatives containing multiple aromatic groups ...

    Indian Academy of Sciences (India)

    novel thiacalix[4]arene derivatives containing multiple aromatic groups in yields of 86% and 90%. Their com- plexation properties for four organic dyes were investigated by liquid-liquid extraction experiments, complex- ation UV-Vis spectra and mass spectrum. The highest extraction percentage was 97% for Neutral red.

  9. Extraction of polycyclic aromatic nitrogen heterocycles from spiked soil samples

    Czech Academy of Sciences Publication Activity Database

    Kočí, K.; Petrovská, H.; Šimek, Z.; Varaďová-Ostrá, Elena; Syslová, A.

    2007-01-01

    Roč. 87, č. 2 (2007), s. 111-123 ISSN 0306-7319 Institutional research plan: CEZ:AV0Z40310501 Keywords : polycyclic aromatic nitrogen heterocycle * supercritical fluid extraction * Soxhlet Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 1.026, year: 2007

  10. Aromatic nitrations by mixed acid. Fast liquid-liquid regime

    NARCIS (Netherlands)

    Zaldivar, J.M.; Zaldivar, J.M.; Molga, E.J.; Alos, M.A.; Hernandez, H.; Westerterp, K.R.

    1996-01-01

    Aromatic nitration by mixed acid was selected as a specific case of heterogeneous liquid-liquid reaction. An extensive experimental programme was followed using adiabatic and heat flow calorimetry and pilot reactor experiments, supported by chemical analysis. A series of nitration experiments was

  11. A study of the microbiology and polycyclic aromatic hydrocarbons ...

    African Journals Online (AJOL)

    A study was carried out on the drill cuttings from three different oil and gas wells located at Ologbo Community at Edo State with respect to their microbiology and polycyclic aromatic hydrocarbons (PAHs) compositional profile and sources. Isolation and enumeration of heterotrophic bacteria and fungi was carried out using ...

  12. Effect of smoking on Polycyclic Aromatic Hydrocarbons (PAHS ...

    African Journals Online (AJOL)

    The effects of smoking on proximate composition, energy values and concentrations of polycyclic aromatic hydrocarbons (PAHs) were studied in raw and smoked samples of catfish (Clarias gariepinus) and tilapia (Oreochromis niloticus). Crude protein was higher in the tilapia sample for both raw and smoked samples.

  13. Regioselective nitration of aromatic substrates in zeolite cages

    Indian Academy of Sciences (India)

    Unknown

    meet market demand, Choudary et al have achieved a zeolite-based methodology for the nitration of aromatic compounds.13 They have carried out nitration of toluene with various zeolite catalysts and zeolite beta of different Si/Al ratios. Zeolite beta has proved to be the best catalyst among the zeolites used in terms of ...

  14. Reaction of benzoxasilocines with aromatic aldehydes: Synthesis of homopterocarpans

    Directory of Open Access Journals (Sweden)

    Rodríguez-García Ignacio

    2007-02-01

    Full Text Available Abstract Condensation of 2H-benzo[g][1,2]oxasilocines with aromatic aldehydes in the presence of boron trifluoride affords mixtures of cis/trans 2-phenyl-3-vinylchromans with moderate yields. These can be transformed into homopterocarpans, a synthetic group of substances homologous to the natural isoflavonoid pterocarpans.

  15. Polycyclic aromatic hydrocarbons (PAH) in Danish barbecued meat

    DEFF Research Database (Denmark)

    Duedahl-Olesen, Lene; Aaslyng, Margit Dall; Meinert, Lene

    2015-01-01

    Barbecuing is known to result in the formation of polycyclic aromatic hydrocarbons (PAHs). A validated method that employed pressurized liquid extraction (PLE), gel permeation chromatography (GPC) followed by solid phase extraction (SPE) on Silica and analytical determination by GC-MS was applied...

  16. Thiacalix[4]arene derivatives containing multiple aromatic groups ...

    Indian Academy of Sciences (India)

    plexation properties for four organic dyes were investigated by liquid-liquid extraction experiments, complex- ation UV-Vis spectra and mass spectrum. The highest extraction percentage was 97% for Neutral red. The UV-. Vis spectra and .... tiple aromatic groups were synthesized after simple recrystallization. The yields of ...

  17. Microbial Degradation of Polycyclic Aromatic Hydrocarbons and Characterization of Bacteria

    Science.gov (United States)

    Tikilili, P. V.; Chirwa, E. M. N.

    2010-01-01

    Biodegradation of polycyclic aromatic hydrocarbons was studied. Naphthalene was used as a model compound to represent these compounds. Low initial concentrations of naphthalene in a range of 30-60 mg/L were completely degraded after incubation for 15 hrs by consortia from a landfill soil while consortia from minewater took more that 29 hrs to reach complete degradation.

  18. Enhancement of aromatic and saturated hydrocarbon by modified ...

    African Journals Online (AJOL)

    Three sediment samples collected from the Qua Iboe River System and eighteen different column packing ratios of silica gel and alumina were used in this investigation. The variation of the composition of the stationary phase (silica gel and alumina, SA) gave different yields of aromatic and saturated hydrocarbons. In all the ...

  19. Degradation of polynuclear aromatic hydrocarbons by two strains of Pseudomonas.

    Science.gov (United States)

    Nwinyi, Obinna C; Ajayi, Oluseyi O; Amund, Olukayode O

    2016-01-01

    The goal of this investigation was to isolate competent polynuclear aromatic hydrocarbons degraders that can utilize polynuclear aromatic hydrocarbons of former industrial sites at McDoel Switchyard in Bloomington, Indiana. Using conventional enrichment method based on soil slurry, we isolated, screened and purified two bacterial species strains PB1 and PB2. Applying the ribotyping technique using the 16S rRNA gene analysis, the strains were assigned to the genus Pseudomonas (Pseudomonas plecoglossicida strain PB1 and Pseudomonas sp. PB2). Both isolates showed promising metabolic capacity on pyrene sprayed MS agar plates during the preliminary investigations. Using time course studies in the liquid cultures at calculated concentrations 123, 64, 97 and 94ppm for naphthalene, chrysene, fluroanthene and pyrene, P. plecoglossicida strain PB1 and Pseudomonas sp. PB2 showed partial utilization of the polynuclear aromatic hydrocarbons. Naphthalene was degraded between 26% and 40%, chrysene 14% and 16%, fluroanthene 5% and 7%; pyrene 8% and 13% by P. plecoglossicida strain PB1 and Pseudomonas sp. PB2 respectively. Based on their growth profile, we developed a model R(2)=1 to predict the degradation rate of slow polynuclear aromatic hydrocarbon-degraders where all the necessary parameters are constant. From this investigation, we confirm that the former industrial site soil microbial communities may be explored for the biorestoration of the industrial site. Copyright © 2016. Published by Elsevier Editora Ltda.

  20. Does alkali cation binding to aromatic ring retard the fluxional ...

    Indian Academy of Sciences (India)

    A Kalpana

    2017-11-10

    Nov 10, 2017 ... the role of cation on haptotropic migration. Cation binding not only enhances the complex interaction energy but also delicately affects the fluxionality in the molecule by increasing the barrier to haptotropic shift of Cr(CO)3. The competing nature of the bifacial acids with sandwiched aromatic ring is ...

  1. carcinogenic potency of polycyclic aromatic hydrocarbons in soil

    African Journals Online (AJOL)

    Carcinogenic potency of polycyclic aromatic hydrocarbons (PAHs) in soils obtained from seven different sampling locations in Effurun metropolis and its environs of Niger Delta Area of Nigeria were evaluated. The 16 US EPA priority PAHs were determined with GC-MS. The concentrations of individual PAHs observed were ...

  2. An Evaluation of Polycyclic Aromatic Hydrocarbons in Hemichromis ...

    African Journals Online (AJOL)

    The concentrations of Polycyclic Aromatic Hydrocarbons (PAHs) were analysed in Hemichromis fasciatus netted from the Ikpoba reservoir in Benin City, Nigeria, using Gas chromatographic technique, in order to evaluate the potential ecological risk of these organic pollutants on the investigated ecosystem. The mean ...

  3. Biodegradation of polycyclic aromatic hydrocarbons in crude oil ...

    African Journals Online (AJOL)

    Release of crude oil and its products into the environment has resulted in many problems that are of global concern. The objective of this study was to determine effect of Composted Market Waste (CMW) on the degradation of Polycyclic Aromatic Hydrocarbons (PAHs) in crude oil-contaminated soil. Pot experiment was ...

  4. Distribution of Polycyclic Aromatic Hydrocarbons (PAHs) in a tropical ...

    African Journals Online (AJOL)

    The distribution of 8 polycyclic aromatic hydrocarbons (PAHs) in the surface sediments of the Grand-Lahou lagoon (Côte d'Ivoire) was investigated using a high performance liquid chromatography (HPLC). The total concentrations of PAHs were between 1.55 and 437.52 μg/g in the dry season. Pyrene, benzo (b) ...

  5. Polycyclic Aromatic Hydrocarbons in Air and their Toxic Potency

    Indian Academy of Sciences (India)

    GENERAL I ARTICLE. Polycyclic Aromatic Hydrocarbons in Air and their Toxic Potency. R Mohanraj is currently working as Senior Research. Fellow in Environmental. Impact Assessment (EIA). Division of Salim Ali Centre for Ornithology and Natural. History (SACON),. Coimbatore. His primary interest lies in aerosol.

  6. d-AO spherical aromaticity in Ce6O8.

    Science.gov (United States)

    Yu, Xiaohu; Oganov, Artem R; Popov, Ivan A; Boldyrev, Alexander I

    2016-01-05

    After the first introduction of π aromaticity in chemistry to explain the bonding, structure, and reactivity of benzene and its derivatives, this concept was further applied to many other compounds featuring other types of aromaticity (i.e., σ, δ). Thus far, there have been no reports on d-AO-based spherical σ aromaticity. Here, we predict a highly stable bare Ce6O8 cluster of a spherical shape using evolutionary algorithm USPEX and DFT + U calculations. Natural bond orbital analysis, adaptive natural density partitioning algorithm, electron localization function, and partial charge plots demonstrate that bare Ce6O8 cluster exhibits d-AO spherical σ aromaticity, thus explaining its exotic geometry and stability. Ce6O8 complex plays an important role in many reactions and is known to exist in many forms, such as in NH4[Ce6(μ(3)O)5(μ(3)OH)3(μ(2)-C6H5COO)9(NO3)3(DMF)3]*DMF*H2O compound, which is prepared under room temperature, and acts as an oxidizing agent. © 2015 Wiley Periodicals, Inc.

  7. Polycyclic aromatic hydrocarbons in occupational vs. urban environmental air

    NARCIS (Netherlands)

    Branisteanu, R.; Aiking, H.

    1998-01-01

    Objectives: To evaluate the balance between occupational and environmental exposure to suspended particulate matter (SPM) and polycyclic aromatic hydrocarbons (PAHs), comparison measurements were performed in a coal-fired power plant and the urban atmosphere from the town nearby. Methods: The

  8. A Facile Solid-Phase Route to Renewable Aromatic Chemicals from Biobased Furanics

    NARCIS (Netherlands)

    Thiyagarajan, Shanmugam; Genuino, H.C.; Waal, van der J.C.; Jong, de Ed; Weckhuysen, B.M.; Haveren, van Jacco; Bruijnincx, P.C.A.; Es, van D.S.

    2016-01-01

    Renewable aromatics can be conveniently synthesized from furanics by introducing an intermediate hydrogenation step in the Diels-Alder (DA) aromatization route, to effectively block retro-DA activity. Aromatization of the hydrogenated DA adducts requires tandem catalysis, using a metal-based

  9. Himalayan Aromatic Medicinal Plants: A Review of their Ethnopharmacology, Volatile Phytochemistry, and Biological Activities.

    Science.gov (United States)

    Joshi, Rakesh K; Satyal, Prabodh; Setzer, Wiliam N

    2016-02-19

    Aromatic plants have played key roles in the lives of tribal peoples living in the Himalaya by providing products for both food and medicine. This review presents a summary of aromatic medicinal plants from the Indian Himalaya, Nepal, and Bhutan, focusing on plant species for which volatile compositions have been described. The review summarizes 116 aromatic plant species distributed over 26 families.

  10. Himalayan Aromatic Medicinal Plants: A Review of their Ethnopharmacology, Volatile Phytochemistry, and Biological Activities

    OpenAIRE

    Joshi, Rakesh K.; Satyal, Prabodh; Setzer, Wiliam N.

    2016-01-01

    Aromatic plants have played key roles in the lives of tribal peoples living in the Himalaya by providing products for both food and medicine. This review presents a summary of aromatic medicinal plants from the Indian Himalaya, Nepal, and Bhutan, focusing on plant species for which volatile compositions have been described. The review summarizes 116 aromatic plant species distributed over 26 families.

  11. Ambient aromatic hydrocarbon measurements at Welgegund, South Africa

    Science.gov (United States)

    Jaars, K.; Beukes, J. P.; van Zyl, P. G.; Venter, A. D.; Josipovic, M.; Pienaar, J. J.; Vakkari, V.; Aaltonen, H.; Laakso, H.; Kulmala, M.; Tiitta, P.; Guenther, A.; Hellén, H.; Laakso, L.; Hakola, H.

    2014-07-01

    Aromatic hydrocarbons are associated with direct adverse human health effects and can have negative impacts on ecosystems due to their toxicity, as well as indirect negative effects through the formation of tropospheric ozone and secondary organic aerosol, which affect human health, crop production and regional climate. Measurements of aromatic hydrocarbons were conducted at the Welgegund measurement station (South Africa), which is considered to be a regionally representative background site. However, the site is occasionally impacted by plumes from major anthropogenic source regions in the interior of South Africa, which include the western Bushveld Igneous Complex (e.g. platinum, base metal and ferrochrome smelters), the eastern Bushveld Igneous Complex (platinum and ferrochrome smelters), the Johannesburg-Pretoria metropolitan conurbation (> 10 million people), the Vaal Triangle (e.g. petrochemical and pyrometallurgical industries), the Mpumalanga Highveld (e.g. coal-fired power plants and petrochemical industry) and also a region of anticyclonic recirculation of air mass over the interior of South Africa. The aromatic hydrocarbon measurements were conducted with an automated sampler on Tenax-TA and Carbopack-B adsorbent tubes with heated inlet for 1 year. Samples were collected twice a week for 2 h during daytime and 2 h during night-time. A thermal desorption unit, connected to a gas chromatograph and a mass selective detector was used for sample preparation and analysis. Results indicated that the monthly median (mean) total aromatic hydrocarbon concentrations ranged between 0.01 (0.011) and 3.1 (3.2) ppb. Benzene levels did not exceed the local air quality standard limit, i.e. annual mean of 1.6 ppb. Toluene was the most abundant compound, with an annual median (mean) concentration of 0.63 (0.89) ppb. No statistically significant differences in the concentrations measured during daytime and night-time were found, and no distinct seasonal patterns were

  12. Polynuclear Aromatic Hydrocarbons with Curved Surfaces: Buckyballs

    Energy Technology Data Exchange (ETDEWEB)

    Sygula, Andrzej [Mississippi State Univ., Mississippi State, MS (United States)

    2016-08-15

    The discovery of a new allotropic form of elemental carbon – the fullerenes – and subsequently other novel forms of elemental carbon with pyramidalized surfaces, most notably single-walled and multi-walled carbon nanotubes, introduced a novel structural motif to the polycyclic aromatic hydrocarbons (PAHs) with nonplanar surfaces. Our research program supported by BES DOE grant DE-FG02-04ER15514 has dealt with the synthesis, structural studies, and chemistry of the novel curved-surface PAHs with carbon frameworks structurally related to fullerenes. They are referred to as “buckybowls”. We prepared several new buckybowls and, even more importantly, developed the efficient, gram-scale synthetic methodologies for the preparation of small buckybowls, most notably corannulene (C20H10) and its derivatives. In addition, the employment of the corannulene-based synthons previously developed in our laboratory led to a number of highly nonplanar molecular architectures with two or more corannulene subunits with a potential for the applications as novel materials in separation sciences, nanoelectronics, photovoltaics and catalysis. In collaboration with Professor Angelici (Iowa State) we prepared and characterized several transition metal complexes of corannulene, providing the first structural characterization of η6 metal complexes of buckybowls by a single crystal X-ray diffraction. In addition to the definitive structural characterization of the complexes we demonstrated that the (η6-C6Me6)Ru2+ unit in some relatively stable complexes activate the corannulene ligand to react with proper nucleophiles suggesting that such complexex may be used in catalysis. (Section C). We have explored the efficiency of the dispersion-based interactions of curved-surface conjugated carbon networks by high-level computational models. We showed that the curvature of such networks does not reduce the van der Waals attractions as compared to the planar systems of similar size. We than

  13. STUDY OF FACTORS AFFECTING DEVELOPMENT OF FOOD AROMATIZATION

    Directory of Open Access Journals (Sweden)

    Н.Ye. Dubova

    2017-10-01

    Full Text Available The specific understanding of food philosophy according to the facts of development of cooking technologies and growth rate of food range is given. As it has been proven by historical stages of production of flavorings, aroma is one of the important organoleptic ingredients for food developers. A review of food production based on development of nanotechnologies, as well as promising and cautioning publications on nanotechnologies in the food sector is presented. On the basis of the literary analysis, the future impact of nanotechnologies on the evolution of the aromatization process of food products is predicted. It has been determined that the peculiarity of the development mentioned above lies in the use of plant enzymes and / or flavor precursors in the nanoscale range. The example of enzymatic breakdown of polyunsaturated fatty acids of plant cell membranes as one of the ways of creating fresh flavor of many fruits, namely C6-C9 aldehydes and alcohols, is considered. It is noted that green fresh aromatic ingredients are needed to improve the organoleptic profile of foods from heat-treated vegetables, melons and gourds. The following factors affecting the development of food aromatization are defined: the decreased differentiation of principles of healthy nutrition and fast food, repetition of natural processes of aroma formation, application of wild green leafy vegetables, and evolution of medical nutrition. The information on food aromatization by packing with autonomous mixing and their approximate assortment is given. The innovations in food aromatization are aimed at quality nutrition, time saving, recreation and entertainment, meeting specific needs (vegetarian dishes, restrictive diets.

  14. Volatilisation of aromatic hydrocarbons from coal-tar contaminated soil

    International Nuclear Information System (INIS)

    Lindhardt, B.

    1994-09-01

    A study of the non-steady-state volatilisation of organic compounds from coal tar contaminated soil. The observed fluxes from the laboratory experiments were compared with the fluxes predicted by a diffusion model assuming that the behaviour of the compounds was ideal. The diffusive release from unsaturated soil was measured in the laboratory from soil samples originating from a former gasworks site, as well as from soils spiked in the laboratory with a single model compound. The volatilisation from the surface of coal-tar contaminated soil was measured from four samples of sandy soils originating from the same site. The flux was quantified for eleven selected aromatic hydrocarbons. Volatilisation was measured from similar coal tar contaminated soil samples located below a 5 cm layer of uncontaminated and biologically inhibited soil with a an organic carbon content of 1.1% or 0.11%.monocyclic aromatic compounds. The study showed that the flux of volatile aromatic hydrocarbons,the monocyclic and the 2-ringed polycyclic aromatic hydrocarbons from coal tar contaminated soil can be estimated within one order of magnitude by a model concept which assumes that the diffusion of the compounds is independent of each other and the change in the composition of the coal tar during the experimental period can be ignored. ignored. It requires that the distribution coefficients between the coal tar contaminated soil and water are known. Where the contaminated soil resides below uncontaminated soil, degradation of the aromatic hydrocarbons can be expected if the cover layer is aerobic. The degradation will reduce the flux significantly after a period of adaption. (AB)

  15. Removal of aromatic nitro compounds from water by ozonation

    International Nuclear Information System (INIS)

    Wang Baozhen; Yin Jun

    1988-01-01

    Experimental studies were carried out on the removal of five species of aromatic nitro hydrocarbons by ozonation. Ultraviolet spectrograms with distinct absorption peaks were plotted for each of them. It has been found that the absorbances of aqueous solutions containing the single compounds mentioned above increase to different extents at the wave lengths ranging from 200 to 230 nanometers with increase of ozone dosages. This is ascribed to the nitrite ions splitting out of the benzene rings and being further oxidized to nitrate ions by ozonation. It has been indicated that the removal of the five species of aromatic nitro compounds by ozonation can well be expressed mathematically by first order reaction equations. Besides, the reaction constants and half-life periods for various species of the tested nitro compounds were calculated at different temperatures and pH. An ozonation effect index (OI) was developed in the study to express the degree of degradation of substrates by ozonation, by means of which the five aromatic nitro hydrocarbons were compared with each other and finally ranked in the following order from greatest to smallest degrees of degradation: p-nitroaniline > nitrobenzene > p-dinitrobenzene > p-nitrotoluene > m-dinitrobenzene. It has also found that the CODm/M ratio increases with ozone doses. This means that some easily degradable intermediates are produced, and increase in concentration with increase of ozone dose in the ozonation process. The mechanisms of removing the five aromatic nitro hydrocarbons are discussed from the viewpoint of orienting effects of substituent groups on the aromatic rings

  16. Genetic Diversity of Aromatic Rice Germplasm Revealed By SSR Markers

    Directory of Open Access Journals (Sweden)

    Saba Jasim Aljumaili

    2018-01-01

    Full Text Available Aromatic rice cultivars constitute a small but special group of rice and are considered the best in terms of quality and aroma. Aroma is one of the most significant quality traits of rice, and variety with aroma has a higher price in the market. This research was carried out to study the genetic diversity among the 50 aromatic rice accessions from three regions (Peninsular Malaysia, Sabah, and Sarawak with 3 released varieties as a control using the 32 simple sequence repeat (SSR markers. The objectives of this research were to quantify the genetic divergence of aromatic rice accessions using SSR markers and to identify the potential accessions for introgression into the existing rice breeding program. Genetic diversity index among the three populations such as Shannon information index (I ranged from 0.25 in control to 0.98 in Sabah population. The mean numbers of effective alleles and Shannon’s information index were 0.36 and 64.90%, respectively. Similarly, the allelic diversity was very high with mean expected heterozygosity (He of 0.60 and mean Nei’s gene diversity index of 0.36. The dendrogram based on UPGMA and Nei’s genetic distance classified the 53 rice accessions into 10 clusters. Analysis of molecular variance (AMOVA revealed that 89% of the total variation observed in this germplasm came from within the populations, while 11% of the variation emanated among the populations. These results reflect the high genetic differentiation existing in this aromatic rice germplasm. Using all these criteria and indices, seven accessions (Acc9993, Acc6288, Acc6893, Acc7580, Acc6009, Acc9956, and Acc11816 from three populations have been identified and selected for further evaluation before introgression into the existing breeding program and for future aromatic rice varietal development.

  17. Polycyclic Aromatic Hydrocarbons as Plausible Prebiotic Membrane Components

    Science.gov (United States)

    Groen, Joost; Deamer, David W.; Kros, Alexander; Ehrenfreund, Pascale

    2012-08-01

    Aromatic molecules delivered to the young Earth during the heavy bombardment phase in the early history of our solar system were likely to be among the most abundant and stable organic compounds available. The Aromatic World hypothesis suggests that aromatic molecules might function as container elements, energy transduction elements and templating genetic components for early life forms. To investigate the possible role of aromatic molecules as container elements, we incorporated different polycyclic aromatic hydrocarbons (PAH) in the membranes of fatty acid vesicles. The goal was to determine whether PAH could function as a stabilizing agent, similar to the role that cholesterol plays in membranes today. We studied vesicle size distribution, critical vesicle concentration and permeability of the bilayers using C6-C10 fatty acids mixed with amphiphilic PAH derivatives such as 1-hydroxypyrene, 9-anthracene carboxylic acid and 1,4 chrysene quinone. Dynamic Light Scattering (DLS) spectroscopy was used to measure the size distribution of vesicles and incorporation of PAH species was established by phase-contrast and epifluorescence microscopy. We employed conductimetric titration to determine the minimal concentration at which fatty acids could form stable vesicles in the presence of PAHs. We found that oxidized PAH derivatives can be incorporated into decanoic acid (DA) vesicle bilayers in mole ratios up to 1:10 (PAH:DA). Vesicle size distribution and critical vesicle concentration were largely unaffected by PAH incorporation, but 1-hydroxypyrene and 9-anthracene carboxylic acid lowered the permeability of fatty acid bilayers to small solutes up to 4-fold. These data represent the first indication of a cholesterol-like stabilizing effect of oxidized PAH derivatives in a simulated prebiotic membrane.

  18. Self-assembled electrical materials from contorted aromatics

    Science.gov (United States)

    Xiao, Shengxiong

    This thesis describes the design, synthesis, self-assembly and electrical properties of new types of contorted polycyclic aromatic hydrocarbons. These topologically interesting contorted aromatics show promising transistor characteristics as new building blocks for organic field-effect transistors (OFETs) at different length scales. In chapter 2, a class of pentacenes that are substituted along their long edges with aromatic rings were synthesized. Their solid-state assemblies were studied by X-ray crystallography. Their performance as thin film transistors (TFTs) and single crystal field effect transistors (SCFETs) were systematically evaluated. A structure-property relationship between these highly phenylated pentacenes was found. Chapter 3 explores the new concept of whether a non-planar aromatic core could yield efficacious electronic materials, as the ultimate success in the organic electronics will require a holistic approach to creating new building blocks. Synthesis, functionalization and assembly of a new type of contorted hexabenzocoronene (HBC) whose aromatic core is heavily distorted away from planarity due to the steric congestion around its proximal carbons were discussed. Structural studies by X-ray crystallography showed that these HBC molecules stack into columnar structures in the solid state, which are ideal for conduction. Chapter 4 describes that microscale liquid crystalline thin film OFETs of tetradodecyloxy HBC showed the best transistor properties of all discotic columnar materials. Chapter 5 details the fabrication and characterization of nanoscale single crystalline fiber OFETs of octadodecyloxyl HBC. In Chapter 6 we show that a molecular scale monolayer of HBC acid chlorides could be self-assembled on SiO2 insulating layer and could be organized laterally between the ends of 2 nm carbon nanotube gaps to form high quality FETs that act as environmental and chemical sensors. Chapter 7 details the enforced one-dimensional photoconductivity

  19. Equilibrium studies of the adsorption of aromatic disulfonates by Mg-Al oxide

    Science.gov (United States)

    Kameda, Tomohito; Umetsu, Mami; Kumagai, Shogo; Yoshioka, Toshiaki

    2018-03-01

    The removal of m-benzenedisulfonate (BDS2-) and 2,6-naphthalenedisulfonate (NDS2-) anions by Mg-Al oxide was investigated. Langmuir model best describes the adsorption of both aromatic disulfonate anions, with the maximum amount of uptake higher for BDS2-. Mg-Al oxide reacts easier with the aromatic disulfonate anion with higher charge density, a trend that is the opposite of that observed in aromatic sulfonate anions. After increasing the charge from -1 to -2, the removal of aromatic disulfonates by Mg-Al oxide is controlled by electrostatic interactions, instead of hydrophobic interactions that are dominant for aromatic sulfonate anions.

  20. Vortex breakdown incipience: Theoretical considerations

    Science.gov (United States)

    Berger, Stanley A.; Erlebacher, Gordon

    1992-01-01

    The sensitivity of the onset and the location of vortex breakdowns in concentrated vortex cores, and the pronounced tendency of the breakdowns to migrate upstream have been characteristic observations of experimental investigations; they have also been features of numerical simulations and led to questions about the validity of these simulations. This behavior seems to be inconsistent with the strong time-like axial evolution of the flow, as expressed explicitly, for example, by the quasi-cylindrical approximate equations for this flow. An order-of-magnitude analysis of the equations of motion near breakdown leads to a modified set of governing equations, analysis of which demonstrates that the interplay between radial inertial, pressure, and viscous forces gives an elliptic character to these concentrated swirling flows. Analytical, asymptotic, and numerical solutions of a simplified non-linear equation are presented; these qualitatively exhibit the features of vortex onset and location noted above.

  1. Incipient Failure Detection Using Wavelets

    Science.gov (United States)

    1992-12-01

    a Compact Image Code," IEEE Trans. Commun., Vol. 30, No. 4, April 1983, pp. 532-540. Cheung, J. and G. Stephanopoulos , "Representation of Process...Trends-Part I: A Formal Representation Framework," Computers Chem. Eng., Vol. 14, No. 4/5, 1990, pp. 495-510. Cheung, J. and G. Stephanopoulos

  2. Ambient aromatic hydrocarbon measurements at Welgegund, South Africa

    Energy Technology Data Exchange (ETDEWEB)

    Jaars, K.; Beukes, J. P.; van Zyl, P. G.; Venter, A. D.; Josipovic, M.; Pienaar, J. J.; Vakkari, Ville; Aaltonen, H.; Laakso, H.; Kulmala, M.; Tiitta, P.; Guenther, Alex B.; Hellen, H.; Laakso, L.; Hakola, H.

    2014-07-11

    Aromatic hydrocarbons are associated with direct adverse human health effects and can have negative impacts on ecosystems due to their toxicity, as well as indirect negative effects through the formation of tropospheric ozone and secondary organic aerosol that affect human health, crop production and regional climate. Measurements were conducted at the Welgegund measurement station (South Africa) that is considered to be a regionally representative background site. However, the site is occasionally impacted by plumes from major anthropogenic source regions in the interior of South Africa, which include the western Bushveld Igneous Complex (e.g. platinum, base metal and ferrochrome smelters), the eastern Bushveld Igneous Complex (platinum and ferrochrome smelters), the Johannesburg-Pretoria metropolitan conurbation (>10 million people), the Vaal Triangle (e.g. petrochemical and industries), the Mpumalanga Highveld (e.g. coal-fired power plants and petrochemical industry) and also a region of anti-cyclonic recirculation of air mass over the interior of South Africa. The aromatic hydrocarbon measurements were conducted with an automated sampler on Tenax-TA and Carbopack-B adsorbent tubes with heated inlet for one year. Samples were collected twice a week for two hours during daytime and two hours 1 during night-time. A thermal desorption unit, connected to a gas chromatograph and a mass 2 selective detector was used for sample preparation and analysis. Results indicated that the 3 monthly median total aromatic hydrocarbon concentrations ranged between 0.01 to 3.1 ppb. 4 Benzene levels did not exceed local air quality standards. Toluene was the most abundant 5 species, with an annual median concentration of 0.63 ppb. No statistically significant 6 differences in the concentrations measured during daytime and night-time were found and no distinct seasonal patterns were observed. Air mass back trajectory analysis proved that the lack of seasonal cycles could be

  3. On the performance of some aromaticity indices: a critical assessment using a test set.

    Science.gov (United States)

    Feixas, Ferran; Matito, Eduard; Poater, Jordi; Solà, Miquel

    2008-07-30

    Aromaticity is a central chemical concept widely used in modern chemistry for the interpretation of molecular structure, stability, reactivity, and magnetic properties of many compounds. As such, its reliable prediction is an important task of computational chemistry. In recent years, many methods to quantify aromaticity based on different physicochemical properties of molecules have been proposed. However, the nonobservable nature of aromaticity makes difficult to assess the performance of the numerous existing indices. In the present work, we introduce a series of fifteen aromaticity tests that can be used to analyze the advantages and drawbacks of a group of aromaticity descriptors. On the basis of the results obtained for a set of ten indicators of aromaticity, we conclude that indices based on the study of electron delocalization in aromatic species are the most accurate among those examined in this work. (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.

  4. Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds.

    Science.gov (United States)

    Feixas, Ferran; Vandenbussche, Jelle; Bultinck, Patrick; Matito, Eduard; Solà, Miquel

    2011-12-14

    Aromaticity is a property usually linked to the ground state of stable molecules. Although it is well-known that certain excited states are unquestionably aromatic, the aromaticity of excited states remains rather unexplored. To move one step forward in the comprehension of aromaticity in excited states, in this work we analyze the electron delocalization and aromaticity of a series of low-lying excited states of cyclobutadiene, benzene, and cyclooctatetraene with different multiplicities at the CASSCF level by means of electron delocalization measures. While our results are in agreement with Baird's rule for the aromaticity of the lowest-lying triplet excited state in annulenes having 4nπ-electrons, they do not support Soncini and Fowler's generalization of Baird's rule pointing out that the lowest-lying quintet state of benzene and septet state of cyclooctatetraene are not aromatic.

  5. Incipiência da visualização de indicadores bibliométricos e altmétricos nos Repositórios Institucionais brasileiros

    Directory of Open Access Journals (Sweden)

    José Eduardo dos Reis

    2017-01-01

    Full Text Available Os Repositórios Institucionais apresentam significativo potencial como fontes de informação para a elaboração dos estudos métricos, visando à compreensão das dinâmicas da atividade científica institucional. Contudo, sinalizam deficiências no tocante à externalização visual de seu vasto conteúdo científico na forma de indicadores bibliométricos e altmétricos. Neste contexto, o objetivo deste artigo foi investigar a capabilidade das iniciativas nacionais em Repositórios Institucionais de Acesso Aberto na utilização de indicadores bibliométricos e altmétricos, com base nos conceitos de visualização de informação. O método de pesquisa utilizado foi o estudo de caso exploratório, e a unidade de análise compreendeu 81 Repositórios Institucionais ativos nas Instituições de Ciência e Tecnologia brasileiras, identificados no Diretório de Repositórios de Acesso Aberto – OPENDOAR. Os resultados alcançados compreenderam a identificação e a análise da presença nos Repositórios Institucionais brasileiros dos indicadores bibliométricos e altmétricos e sua visualização gráfica. Observou-se que os indicadores bibliométricos apresentaram um índice maior de ocorrência na amostra analisada do que os indicadores altmétricos e a incipiência dos Repositórios Institucionais em disponibilizar os indicadores utilizando uma representação visual. Conclui-se que a discussão dos resultados alcançados pode contribuir para a compreensão da problemática em torno da utilização dos Repositórios Institucionais, como fontes de informação, para a elaboração e visualização de indicadores bibliométricos e altmétricos sobre as dinâmicas das atividades científicas desempenhadas pelas Instituições de Ciência e Tecnologia brasileiras.

  6. Assessment in the primary care of the State of São Paulo, Brazil: incipient actions in sexual and reproductive health

    Science.gov (United States)

    Nasser, Mariana Arantes; Nemes, Maria Ines Battistella; Andrade, Marta Campagnoni; do Prado, Rogério Ruscitto; Castanheira, Elen Rose Lodeiro

    2017-01-01

    ; the domain of prevention/care has the highest correlation with the other ones. CONCLUSIONS The implementation of sexual and reproductive health in primary health care in the services studied is incipient. The revision of the purpose of the work, the dissemination of technologies, and the investing in permanent education are needed. The evaluative framework built can be used by the sexual and reproductive health program services and management in primary health care, thereby contributing to their actions. PMID:28832755

  7. Exposure to polycyclic aromatic hydrocarbons with special focus on cancer

    Directory of Open Access Journals (Sweden)

    Thamaraiselvan Rengarajan

    2015-03-01

    Full Text Available Polycyclic aromatic hydrocarbons (PAHs are a group of compounds consisting of two or more fused aromatic rings. Most of them are formed during incomplete combustion of organic materials such as wood and fossil fuels, petroleum products, and coal. The composition of PAH mixtures varies with the source and is also affected by selective weathering effects in the environment. PAHs are ubiquitous pollutants frequently found in a variety of environments such as fresh water and marine sediments, the atmosphere, and ice. Due to their widespread distribution, the environmental pollution due to PAHs has aroused global concern. Many PAHs and their epoxides are highly toxic, mutagenic and/or carcinogenic to microorganisms as well as to higher forms of life including humans. The main aim of this review is to provide contemporary information on PAH sources, route of exposure, worldwide emission rate, and adverse effects on humans, especially with reference to cancer.

  8. Graphene growth by conversion of aromatic self-assembled monolayers

    Energy Technology Data Exchange (ETDEWEB)

    Turchanin, Andrey [Institute of Physical Chemistry, Friedrich Schiller University Jena (Germany); Jena Center for Soft Matter (JCSM), Jena (Germany); Center for Energy and Environmental Chemistry Jena (CEEC), Jena (Germany); Abbe Center of Photonics (ACP), Jena (Germany)

    2017-11-15

    Despite present diversity of graphene production methods there is still a high demand for improvement of the existing production schemes or development of new. Here a method is reviewed to produce graphene employing aromatic self-assembled monolayers (SAMs) as molecular precursors. This method is based on electron irradiation induced crosslinking of aromatic SAMs resulting in their conversion into carbon nanomembranes (CNMs) with high thermal stability and subsequent pyrolysis of CNMs into graphene in vacuum or in the inert atmosphere. Depending on the production conditions, such as chemical structure of molecular precursors, irradiation and annealing parameters, various properties of the produced graphene sheets including shape, crystallinity, thickness, optical properties and electric transport can be adjusted. The assembly of CNM/graphene van der Waals heterostructures opens a flexible route to non-destructive chemical functionalization of graphene for a variety of applications in electronic and photonic devices. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. Isotopic exchange of hydrogen in aromatic amino acids

    International Nuclear Information System (INIS)

    Pshenichnikova, A.B.; Karnaukhova, E.N.; Mitsner, B.I.

    1993-01-01

    The kinetics of the isotopic replacement of hydrogen in the aromatic amino acids L-tryptophan, L-tyrosine, and L-phenylalanine in solutions of deuterochloric and deuterosulfuric acids in deuterium oxide were investigated by PMR spectroscopy. The reactions were shown to be of first orders with respect both to the concentration of the substrate and to the activity of the deuterium ion. The isotopic effects of hydrogen and the values of the activation energy of H-D exchange in different positions of the aromatic ring in tryptophan and tyrosine were determined. The effect of properties of the medium on the rate of the isotopic exchange of hydrogen is discussed. 17 refs., 2 figs., 2 tabs

  10. Database of the Amazon aromatic plants and their essential oils

    Directory of Open Access Journals (Sweden)

    José Guilherme S. Maia

    2009-01-01

    Full Text Available The aromatic flora of the Amazon has been inventoried for 30 years. In this sense, were made over 500 field trips to collect over 2500 plants and to obtain more than 2000 essential oils and aroma concentrates, all of them submitted to GC and GC-MS. This work led to the creation of a database for the aromatic plants of the Amazon, which catalogs general information about 1250 specimens. The database has allowed the publication of the chemical composition of the oils and aromas of more than 350 species, associated with a larger number of chemical types. The essential oils of many species offer optimum conditions for economic exploitation and use in national and international market of fragrances, cosmetics, agricultural and household pesticides.

  11. Does toxicity of aromatic pollutants increase under remote atmospheric conditions?

    Science.gov (United States)

    Kroflič, Ana; Grilc, Miha; Grgić, Irena

    2015-03-09

    Aromatic compounds contribute significantly to the budget of atmospheric pollutants and represent considerable hazard to living organisms. However, they are only rarely included into atmospheric models which deviate substantially from field measurements. A powerful experimental-simulation tool for the assessment of the impact of low- and semi-volatile aromatic pollutants on the environment due to their atmospheric aqueous phase aging has been developed and introduced for the first time. The case study herein reveals that remote biotopes might be the most damaged by wet urban guaiacol-containing biomass burning aerosols. It is shown that only after the primary pollutant guaiacol has been consumed, its probably most toxic nitroaromatic product is largely formed. Revising the recent understanding of atmospheric aqueous phase chemistry, which is mostly concerned with the radical nitration mechanisms, the observed phenomenon is mainly attributed to the electrophilic nitrogen-containing reactive species. Here, their intriguing role is closely inspected and discussed from the ecological perspective.

  12. Formic-acid-induced depolymerization of oxidized lignin to aromatics

    Science.gov (United States)

    Rahimi, Alireza; Ulbrich, Arne; Coon, Joshua J.; Stahl, Shannon S.

    2014-11-01

    Lignin is a heterogeneous aromatic biopolymer that accounts for nearly 30% of the organic carbon on Earth and is one of the few renewable sources of aromatic chemicals. As the most recalcitrant of the three components of lignocellulosic biomass (cellulose, hemicellulose and lignin), lignin has been treated as a waste product in the pulp and paper industry, where it is burned to supply energy and recover pulping chemicals in the operation of paper mills. Extraction of higher value from lignin is increasingly recognized as being crucial to the economic viability of integrated biorefineries. Depolymerization is an important starting point for many lignin valorization strategies, because it could generate valuable aromatic chemicals and/or provide a source of low-molecular-mass feedstocks suitable for downstream processing. Commercial precedents show that certain types of lignin (lignosulphonates) may be converted into vanillin and other marketable products, but new technologies are needed to enhance the lignin value chain. The complex, irregular structure of lignin complicates chemical conversion efforts, and known depolymerization methods typically afford ill-defined products in low yields (that is, less than 10-20wt%). Here we describe a method for the depolymerization of oxidized lignin under mild conditions in aqueous formic acid that results in more than 60wt% yield of low-molecular-mass aromatics. We present the discovery of this facile C-O cleavage method, its application to aspen lignin depolymerization, and mechanistic insights into the reaction. The broader implications of these results for lignin conversion and biomass refining are also considered.

  13. Cross-Linking Aromatic Polymers With Ionizing Radiation

    Science.gov (United States)

    Bell, Vernon L.; Havens, Stephen J.

    1987-01-01

    Resistance to heat and solvents increased. Certain aromatic polymers containing radiation-sensitive methylene groups cross-linked through methylene groups upon exposure to ionizing radiation. Cross-linked polymers resistant to most organic solvents and generally more resistant to high temperatures, with less tendency to creep under load. No significant embrittlement of parts fabricated from these polymers when degree of cross-linking, as controlled by irradiation dose, kept at moderate level.

  14. New insights into the formation of fungal aromatic polyketides

    OpenAIRE

    Crawford, Jason M.; Townsend, Craig A.

    2010-01-01

    Fungal aromatic polyketides constitute a large family of bioactive natural products and are synthesized by the non-reducing group of iterative polyketide synthases (NR-PKSs). Their diverse structures arise from selective enzymatic modifications of reactive enzyme-bound poly-β-keto intermediates. How iterative PKSs control starter unit selection, polyketide chain initiation and elongation, intermediate folding and cyclization, selective redox or modification reactions during assembly, and prod...

  15. Reactions of substituted aromatic molecules on the silicon(001) surface

    Science.gov (United States)

    Coutler, Sarah Kathryn

    Organic molecules possess unique physical and electronic properties that could be incorporated as components in new technologies, such as molecular electronics, biosensors and DNA chip arrays. While the properties of individual molecules often can be measured and predicted, the technological value of organic molecules for these types of applications requires the ability to understand and manipulate how physical and electronic properties are affected by bonding to a surface. Consequently, integration of organic systems with existing silicon-based technology necessitates a thorough investigation of the interfacial chemistry involved in adsorption processes. On a molecular scale, the delocalized electrons of a conjugated system could be used to carry charge from one point to another. Therefore, the interaction of pi-conjugated molecules with the technologically important Si(001) surface is of particular interest. X-ray Photoelectron Spectroscopy (XPS), Scanning Tunneling Microscopy (STM) and Fourier Transform Infrared (FTIR) Spectroscopy were used to investigate the bonding selectivity of several model aromatic molecules. Analysis of the infrared spectra of benzene, toluene and xylene suggest that these simple aromatic molecules covalently bond with the Si(001) surface, resulting in a loss of aromaticity. Studies of aromatic rings with other, more reactive substituent groups containing sulfur, oxygen, nitrogen, iodine or carbon atoms, indicate that the majority of these molecules preferentially adsorb to the surface through the substituent group. Careful consideration of the role played by both the electron-rich substituent groups and the silicon dimers in controlling selectivity leads to new insights regarding adsorption mechanisms. This knowledge, in turn, provides a method for selecting and designing molecules that will preferentially chemisorb on the Si(001) surface in a highly predictable manner. Preliminary studies correlating the chemical identity of the

  16. Kurdistan crude oils as feedstock for production of aromatics

    Directory of Open Access Journals (Sweden)

    Abdulsalam R. Karim

    2017-05-01

    Full Text Available Crude oils from various locations in Iraqi Kurdistan were fully evaluated, so that enables refiners to improve their operation by selecting the best crude oil that yields high naphtha content to be used as a catalytic reforming feedstock after determination of total sulfur content and then de sulfurizing them, then cyclizing or reforming these sweet naphtha cuts to produce aromatic fractions which can be split into benzene, toluene, and xylenes.

  17. Solubilities of oxygenated aromatic solids in pressurized hot water

    Czech Academy of Sciences Publication Activity Database

    Karásek, Pavel; Planeta, Josef; Roth, Michal

    2009-01-01

    Roč. 54, č. 5 (2009), s. 1457-1461 ISSN 0021-9568 R&D Projects: GA ČR GA203/07/0886; GA ČR GA203/08/1536 Institutional research plan: CEZ:AV0Z40310501 Keywords : oxygenated aromatics * solubility * pressurized hot water Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 1.695, year: 2009

  18. CHEMISTRY OF OXIDATION OF POLYCYCLIC AROMATIC HYDROCARBONS BY SOIL PSEUDOMONADS

    Science.gov (United States)

    Rogoff, Martin H.

    1962-01-01

    Rogoff, Martin H. (U.S. Bureau of Mines, Pittsburgh, Pa.). Oxidation of polycyclic aromatic hydrocarbons by soil pseudomonads. J. Bacteriol. 83:998–1004. 1962.—Substitution of phenanthrene by a methyl group at the 9-carbon blocks oxidation of the compound by a resting-cell suspension of a phenanthrene-grown soil pseudomonad. When 2-methylphenanthrene is provided, the oxidation rate is considerably higher; 3-methylphenanthrene is oxidized at a rate intermediate between the other two, even though the methyl group is attached to a carbon directly involved in ring splitting. Cells grown on naphthalene or anthracene oxidize phenanthrene at a much lower rate than cells grown with phenanthrene or 2-methylnaphthalene as the source of carbon. Naphthalene-grown cells also absorb less phenanthrene from aqueous solution than do their phenanthrene-grown counterparts. The data are in keeping with the hypothesis that polynuclear aromatic hydrocarbons attach to the relevant bacterial enzymes at carbon-carbon bonds of high electron density (K regions; localized double bonds), and that the ring-splitting reactions then occur at other bonds on the substrate molecule. The actual bond that undergoes fission is determined by the electronic and steric configurations of the enzyme-substrate complex. When linearly arranged aromatic compounds such as naphthalene or anthracene are attacked, attachment to an enzyme and ring splitting may take place on the same ring; angular aromatic compounds such as phenanthrene afford attachment to an enzyme at a bond in a ring other than the one containing the ring-splitting site. PMID:14493381

  19. Occurrence of fungi degrading aromatic hydrocarbons in activated sludge biocenoses

    Directory of Open Access Journals (Sweden)

    Anna Grabińska-Łoniewska

    2014-08-01

    Full Text Available A set of 21 strains of yeast-like microorganisms isolated from biocenoses of aerobic and anaerobic wastewater treatment systems were assayed for their ability to utilize aromatic hydrocarbons as a sole C-source. Basing on the achieved results, the highly biochemically active strains for application in enhancing of wastewaters and exhaust gases purification as well as soil bioremediation were selected.

  20. Ultrasound assisted regioselective sulfonation of aromatic compounds with sulfuric acid.

    Science.gov (United States)

    Qureshi, Ziyauddin S; Deshmukh, Krishna M; Jagtap, Sachin R; Nandurkar, Nitin S; Bhanage, Bhalchandra M

    2009-03-01

    A simple and convenient methodology for selective sulfonation of aromatic compounds using sulfuric acid under sonication is described. The present methodology shows a considerable enhancement in the reaction rate along with improved selectivity compared with the reactions performed under silent conditions. The effect of various parameters such as agitation speed, sulfuric acid concentration, and temperature on reaction system have been investigated and are explained on the basis of ultrasonically generated cavitational effects.

  1. MODELING GALACTIC EXTINCTION WITH DUST AND 'REAL' POLYCYCLIC AROMATIC HYDROCARBONS

    International Nuclear Information System (INIS)

    Mulas, Giacomo; Casu, Silvia; Cecchi-Pestellini, Cesare; Zonca, Alberto

    2013-01-01

    We investigate the remarkable apparent variety of galactic extinction curves by modeling extinction profiles with core-mantle grains and a collection of single polycyclic aromatic hydrocarbons. Our aim is to translate a synthetic description of dust into physically well-grounded building blocks through the analysis of a statistically relevant sample of different extinction curves. All different flavors of observed extinction curves, ranging from the average galactic extinction curve to virtually 'bumpless' profiles, can be described by the present model. We prove that a mixture of a relatively small number (54 species in 4 charge states each) of polycyclic aromatic hydrocarbons can reproduce the features of the extinction curve in the ultraviolet, dismissing an old objection to the contribution of polycyclic aromatic hydrocarbons to the interstellar extinction curve. Despite the large number of free parameters (at most the 54 × 4 column densities of each species in each ionization state included in the molecular ensemble plus the 9 parameters defining the physical properties of classical particles), we can strongly constrain some physically relevant properties such as the total number of C atoms in all species and the mean charge of the mixture. Such properties are found to be largely independent of the adopted dust model whose variation provides effects that are orthogonal to those brought about by the molecular component. Finally, the fitting procedure, together with some physical sense, suggests (but does not require) the presence of an additional component of chemically different very small carbonaceous grains.

  2. Formation of highly oxygenated organic molecules from aromatic compounds

    Directory of Open Access Journals (Sweden)

    U. Molteni

    2018-02-01

    Full Text Available Anthropogenic volatile organic compounds (AVOCs often dominate the urban atmosphere and consist to a large degree of aromatic hydrocarbons (ArHCs, such as benzene, toluene, xylenes, and trimethylbenzenes, e.g., from the handling and combustion of fuels. These compounds are important precursors for the formation of secondary organic aerosol. Here we show that the oxidation of aromatics with OH leads to a subsequent autoxidation chain reaction forming highly oxygenated molecules (HOMs with an O : C ratio of up to 1.09. This is exemplified for five single-ring ArHCs (benzene, toluene, o-/m-/p-xylene, mesitylene (1,3,5-trimethylbenzene and ethylbenzene, as well as two conjugated polycyclic ArHCs (naphthalene and biphenyl. We report the elemental composition of the HOMs and show the differences in the oxidation patterns of these ArHCs. A potential pathway for the formation of these HOMs from aromatics is presented and discussed. We hypothesize that AVOCs may contribute substantially to new particle formation events that have been detected in urban areas.

  3. Graphene magnetism induced by covalent adsorption of aromatic radicals.

    Science.gov (United States)

    Lin, He; Fratesi, Guido; Brivio, Gian Paolo

    2015-01-21

    We report a computational study of adsorption of aromatic radicals onto graphene, with the aim of understanding the effect of covalent molecular functionalization on the magnetic and structural properties of graphene. Our results show that the adsorption of an aromatic radical like phenyl also functionalized with donor or acceptor groups generates a band gap and two spin-dependent midgap states, one located above and the other below the Fermi energy of pristine graphene, which cause a net magnetic moment. Due to the interaction between the radical and graphene, we find that the carbon atom on the adsorption site is lifted out of the graphene plane, and its pz orbital is removed from the π band system, leaving the electrons in the other sublattice unpaired, which results in nonzero magnetism. But the band gap of the full system is insensitive to the different attached species and the midgap states are independent of the alignment of the molecular orbitals, so that the magnetic moment is the same for the various radicals studied. The net result of the radical adsorption is to have almost the same aromatic species as those in the gas phase but anchored on a surface.

  4. Ensemble modeling for aromatic production in Escherichia coli.

    Directory of Open Access Journals (Sweden)

    Matthew L Rizk

    2009-09-01

    Full Text Available Ensemble Modeling (EM is a recently developed method for metabolic modeling, particularly for utilizing the effect of enzyme tuning data on the production of a specific compound to refine the model. This approach is used here to investigate the production of aromatic products in Escherichia coli. Instead of using dynamic metabolite data to fit a model, the EM approach uses phenotypic data (effects of enzyme overexpression or knockouts on the steady state production rate to screen possible models. These data are routinely generated during strain design. An ensemble of models is constructed that all reach the same steady state and are based on the same mechanistic framework at the elementary reaction level. The behavior of the models spans the kinetics allowable by thermodynamics. Then by using existing data from the literature for the overexpression of genes coding for transketolase (Tkt, transaldolase (Tal, and phosphoenolpyruvate synthase (Pps to screen the ensemble, we arrive at a set of models that properly describes the known enzyme overexpression phenotypes. This subset of models becomes more predictive as additional data are used to refine the models. The final ensemble of models demonstrates the characteristic of the cell that Tkt is the first rate controlling step, and correctly predicts that only after Tkt is overexpressed does an increase in Pps increase the production rate of aromatics. This work demonstrates that EM is able to capture the result of enzyme overexpression on aromatic producing bacteria by successfully utilizing routinely generated enzyme tuning data to guide model learning.

  5. Formation of highly oxygenated organic molecules from aromatic compounds

    Science.gov (United States)

    Molteni, Ugo; Bianchi, Federico; Klein, Felix; El Haddad, Imad; Frege, Carla; Rossi, Michel J.; Dommen, Josef; Baltensperger, Urs

    2018-02-01

    Anthropogenic volatile organic compounds (AVOCs) often dominate the urban atmosphere and consist to a large degree of aromatic hydrocarbons (ArHCs), such as benzene, toluene, xylenes, and trimethylbenzenes, e.g., from the handling and combustion of fuels. These compounds are important precursors for the formation of secondary organic aerosol. Here we show that the oxidation of aromatics with OH leads to a subsequent autoxidation chain reaction forming highly oxygenated molecules (HOMs) with an O : C ratio of up to 1.09. This is exemplified for five single-ring ArHCs (benzene, toluene, o-/m-/p-xylene, mesitylene (1,3,5-trimethylbenzene) and ethylbenzene), as well as two conjugated polycyclic ArHCs (naphthalene and biphenyl). We report the elemental composition of the HOMs and show the differences in the oxidation patterns of these ArHCs. A potential pathway for the formation of these HOMs from aromatics is presented and discussed. We hypothesize that AVOCs may contribute substantially to new particle formation events that have been detected in urban areas.

  6. Selenium concentrations of selected medicinal and aromatic plants in Turkey.

    Science.gov (United States)

    Ozkutlu, Faruk; Sekeroglu, Nazim; Koca, Ufuk; Yazici, Gizem

    2011-10-01

    Recent scientific studies have proven the importance of trace elements on human health. The main food supplies are plants and animals, which are significant sources of these minerals. Studies on determining mineral compositions of herbs, spices and some other crops have increased all over the world. Published works revealed that spices, herbs and medicinal plants should be consumed to obtain beneficial trace elements. Selenium (Se), one of the most vital trace elements, has a significant role in human diet acting as a preventative agent against some serious illnesses. Despite numerous scientific works on mineral compositions of medicinal and aromatic plants, investigations of selenium content in these foods could not be successfully studied until recently due to the lack of suitable analytical methods for selenium analysis. Thus, publications on selenium concentrations of foods are recent. In this regard, selenium contents of some medicinal and aromatic plants commonly used as spices, herbal teas and traditional medicines in Turkey were studied in the present research. Selenium contents of the most used parts of these plants were analyzed by ICP-OES (Varian Vista-Pro, Australia). Of the analyzed 26 medicinal and aromatic plants, the highest Se concentration (1133 microg kg-1) was found in sweet basil (Ocimum basilicum L.) and the lowest in sumac (Rhus coriaria L.) fruits (11 microg kg(-1)).

  7. The genetic manipulation of medicinal and aromatic plants.

    Science.gov (United States)

    Gómez-Galera, Sonia; Pelacho, Ana M; Gené, Anna; Capell, Teresa; Christou, Paul

    2007-10-01

    Medicinal and aromatic plants have always been intimately linked with human health and culture. Plant-derived medicines constitute a substantial component of present day human healthcare systems in industrialized as well as developing countries. They are products of plant secondary metabolism and are involved in many other aspects of a plant's interaction with its immediate environment. The genetic manipulation of plants together with the establishment of in vitro plant regeneration systems facilitates efforts to engineer secondary product metabolic pathways. Advances in the cloning of genes involved in relevant pathways, the development of high throughput screening systems for chemical and biological activity, genomics tools and resources, and the recognition of a higher order of regulation of secondary plant metabolism operating at the whole plant level facilitate strategies for the effective manipulation of secondary products in plants. Here, we discuss advances in engineering metabolic pathways for specific classes of compounds in medicinal and aromatic plants and we identify remaining constraints and future prospects in the field. In particular we focus on indole, tropane, nicotine, isoquinoline alcaloids, monoterpenoids such as menthol and related compounds, diterpenoids such as taxol, sequiterpenoids such as artemisinin and aromatic amino acids.

  8. Molecular analysis of the role of two aromatic aminotransferases and a broad-specificity aspartate aminotransferase in the aromatic amino acid metabolism of Pyrococcus furiosus

    NARCIS (Netherlands)

    Ward, D.E.; Vos, de W.M.; Oost, van der J.

    2002-01-01

    The genes encoding aromatic aminotransferase II (AroAT II) and aspartate aminotransferase (AspAT) from Pyrococcus furiosus have been identified, expressed in Escherichia coli and the recombinant proteins characterized. The AroAT II enzyme was specific for the transamination reaction of the aromatic

  9. Biotechnological production of aromatic compounds of the extended shikimate pathway from renewable biomass.

    Science.gov (United States)

    Lee, Jin-Ho; Wendisch, Volker F

    2017-09-10

    Aromatic chemicals that contain an unsaturated ring with alternating double and single bonds find numerous applications in a wide range of industries, e.g. paper and dye manufacture, as fuel additives, electrical insulation, resins, pharmaceuticals, agrochemicals, in food, feed and cosmetics. Their chemical production is based on petroleum (BTX; benzene, toluene, and xylene), but they can also be obtained from plants by extraction. Due to petroleum depletion, health compliance, or environmental issues such as global warming, the biotechnological production of aromatics from renewable biomass came more and more into focus. Lignin, a complex polymeric aromatic molecule itself, is a natural source of aromatic compounds. Many microorganisms are able to catabolize a plethora of aromatic compounds and interception of these pathways may lead to the biotechnological production of value-added aromatic compounds which will be discussed for Corynebacterium glutamicum. Biosynthesis of aromatic amino acids not only gives rise to l-tryptophan, L-tyrosine and l-phenylalanine, but also to aromatic intermediates such as dehydroshikimate or chorismate from which value-added aromatic compounds can be derived. In this review, we will summarize recent strategies for the biotechnological production of aromatic and related compounds from renewable biomass by Escherichia coli, Pseudomonas putida, C. glutamicum and Saccharomyces cerevisiae. In particular, we will focus on metabolic engineering of the extended shikimate pathway. Copyright © 2016 Elsevier B.V. All rights reserved.

  10. A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

    Directory of Open Access Journals (Sweden)

    Miquel Solà

    2010-06-01

    Full Text Available The lack of reference aromatic systems in the realm of inorganic aromatic compounds makes the evaluation of aromaticity in all-metal and semimetal clusters a difficult task. To date, calculation of nucleus-independent chemical shifts (NICS has been the most widely used method to discuss aromaticity in these systems. In the first part of this work, we briefly review our previous studies, showing some pitfalls of the NICS indicator of aromaticity in organic molecules. Then, we refer to our study on the performance of some aromaticity indices in a series of 15 aromaticity tests, which can be used to analyze the advantages and drawbacks of aromaticity descriptors. It is shown that indices based on the study of electron delocalization are the most accurate among those analyzed in the series of proposed tests, while NICS(1zz and NICS(0πzz present the best behavior among NICS indices. In the second part, we discuss the use of NICS and electronic multicenter indices (MCI in inorganic clusters. In particular, we evaluate the aromaticity of two series of all-metal and semimetal clusters with predictable aromaticity trends by means of NICS and MCI. Results show that the expected trends are generally better reproduced by MCI than NICS. It is concluded that NICS(0π and NICS(0πzz are the kind of NICS that perform the best among the different NICS indices analyzed for the studied series of inorganic compounds.

  11. The reproductive and developmental toxicity of High Flash Aromatic Naphtha.

    Science.gov (United States)

    McKee, R H; Wong, Z A; Schmitt, S; Beatty, P; Swanson, M; Schreiner, C A; Schardein, J L

    1990-01-01

    Catalytic reforming is a refining process that converts naphthenes to aromatics by dehydrogenation to make higher octane gasoline blending components. A portion of this wide boiling range hydrocarbon stream can be separated by distillation and used for other purposes. One such application is a mixture of predominantly 9-carbon aromatic molecules (C9 aromatics, primarily isomers of ethyltoluene and trimethylbenzene), which is removed and used as a solvent--High Flash Aromatic Naphtha. A program was initiated to assess the toxicological properties of High Flash Aromatic Naphtha since there may be human exposure through inhalation or external body contact. The current study was conducted to assess the potential for developmental toxicity in the mouse and for reproductive toxicity in the rat. In the developmental toxicity study in CD-1 mice, exposure of dams by inhalation to near lethal levels (1500 ppm) resulted in fetal mortality, reduced weight, delayed ossification, and an increased incidence of cleft palate. At 500 ppm, a level at which maternal weight gain was slightly reduced, fetal weight gain was also reduced, but there was no other evidence of developmental effects. The lowest exposure level (100 ppm) did not cause any maternal or developmental toxicity. There was no consistent evidence of reproductive toxicity in rats, even at exposure levels which resulted in significantly reduced parental weight gain. In addition, when parental exposure was stopped on GD (gestation day) 20, birth weights as well as postnatal survival were generally similar to control values, even in the 1500 ppm exposure group. Postnatal weight gain was also similar to controls early in weaning, but, if maternal exposure was reinitiated, weight gain was reduced in the high exposure group. However, when exposure was continued until delivery, pups in the high exposure group exhibited reduced litter size, birth weight and poor survival. Thus it was likely that the reduction in fetal weight

  12. Aromatic Hydrocarbons: Degrading Bacteria in the Desert Soil of Kuwait

    International Nuclear Information System (INIS)

    Al-Gounaim, M.; Diab, A.; Al-Hilali, A.; Abu-Shady, A. Sattar

    2005-01-01

    Soil samples of different levels of oil pollutants were collected from Kuwait's Burgan Oil Field, near an oil lake. The samples represented, highly polluted (8.0% w/w), moderately polluted (2.1%-3.4%) and slightly polluted (2.1%-3.4%) and slightly polluted (0.5- 0.8%). The aromatic fractions of the collected samples were in the range of (0.21-2.57g/100g) soil. (GC) analysis of the aromatic fractions of the resolution of the different individual (PAHs) revealed the presence of (16) different (PAHs) resolved from the aromatic fraction of the highly polluted sample (S3). (15), (14) and (13) individual (PAHs) were identified soil samples (S5), (S2) and (S1, S4, S6) respectively. The most frequent (PAH) was indeno (1, 2, 3-c, d) pyrene (22.5%-45.11%) followed chrysene (13.6%-19.48%). Eight carcinogenic (PAHs) were resolved from the aromatic fractions of the polluted samples. Total carcinogenic (PAHs) recorded in this study were in this study were in the range of (11.53) (forS4) - (510.98) (for S3) ppm. The counts of (CFU) of aromatic degraders (AD) were in the range of (3x10) - (110x 10) (CFU/g) soil (with a percent of (2.2%-69.6%)). The results show that, higher counts of (AD) were recorded from a highly polluted sample (S3), followed by the moderately polluted samples; total of (51) bacteria, that gave presumptive positive biodegradation activities, were isolated and identified (45.1%) of them were isolated and identified. (45.1%) of them were isolated from the highly polluted sample (S3). Total of (13) different species were identified of which Micrococcus luteus was more frequent (23.5) followed by Bacillus licheniformis (19.6%) and Bacillus subtilis (11.8%). The three Pseudomonas species collectively were presented by (11.8%). Five different species proved to be of good activities, they are: Bacillus brevis, Bacillus lichenoformis, Pseudomonas aeruginosa, Pseudomonas stutzeri and Pseudomonas flourescens. The ability of five species and their mixture was

  13. Biodegradation of Various Aromatic Compounds by Enriched Bacterial Cultures: Part A-Monocyclic and Polycyclic Aromatic Hydrocarbons.

    Science.gov (United States)

    Oberoi, Akashdeep Singh; Philip, Ligy; Bhallamudi, S Murty

    2015-08-01

    Present study focused on the screening of bacterial consortium for biodegradation of monocyclic aromatic hydrocarbon (MAH) and polycyclic aromatic hydrocarbons (PAHs). Target compounds in the present study were naphthalene, acenaphthene, phenanthrene (PAHs), and benzene (MAH). Microbial consortia enriched with the above target compounds were used in screening experiments. Naphthalene-enriched consortium was found to be the most efficient consortium, based on its substrate degradation rate and its ability to degrade other aromatic pollutants with significantly high efficiency. Substrate degradation rate with naphthalene-enriched culture followed the order benzene > naphthalene > acenaphthene > phenanthrene. Chryseobacterium and Rhodobacter were discerned as the predominant species in naphthalene-enriched culture. They are closely associated to the type strain Chryseobacterium arthrosphaerae and Rhodobacter maris, respectively. Single substrate biodegradation studies with naphthalene (PAH) and benzene (MAH) were carried out using naphthalene-enriched microbial consortium (NAPH). Phenol and 2-hydroxybenzaldehyde were identified as the predominant intermediates during benzene and naphthalene degradation, respectively. Biodegradation of toluene, ethyl benzene, xylene, phenol, and indole by NAPH was also investigated. Monod inhibition model was able to simulate biodegradation kinetics for benzene, whereas multiple substrate biodegradation model was able to simulate biodegradation kinetics for naphthalene.

  14. From incipient slope instability through slope deformation to catastrophic failure - Different stages of failure development on the Ivasnasen and Vollan rock slopes (western Norway)

    Science.gov (United States)

    Oppikofer, T.; Saintot, A.; Hermanns, R. L.; Böhme, M.; Scheiber, T.; Gosse, J.; Dreiås, G. M.

    2017-07-01

    The long-term evolution of rock slope failures involves different stages, from incipience of slope instability to catastrophic failure, through a more or less long-lasting slope deformation phase that also involves creeping or sliding. Topography, lithology, and structural inheritance are the main intrinsic factors that influence this evolution. Here, we investigate the role of these intrinsic factors on the rock slope failure development of the Ivasnasen and Vollan rock slopes (Sunndal Valley, western Norway) using a multitechnique approach that includes geomorphologic and structural field mapping, kinematic analysis, terrestrial cosmogenic nuclide exposure dating, topographic reconstruction, and deformation quantification. Ivasnasen is a rock slope failure complex with several past rock slope failures and a present unstable rock slope, located on a cataclinal NW-facing slope and developed in augen gneiss. Vollan on the opposite valley side is a deep-seated gravitational slope deformation (DSGSD) affecting the whole mountainside, developed in quartzite in the upper part and micaschist in the lower part. These different lithologies belong to different nappe complexes that were emplaced and folded into a series of syn- and anticlines during the Caledonian orogeny. These folds lead to different lithologies being exposed in different structural orientations on the opposite valley flanks, which in turn leads to different types and evolution of rock slope failures. At Ivasnasen the 45°-55° NW-dipping ductile foliation allowed for a fairly simple planar sliding mechanism for the 1.2 million m3 post-glacial rock slope failure. Failure occurred ca. 3.3 ka ago after a short period of prefailure deformation. For the present 2.2 million m3 unstable rock slope at Ivasnasen, a steepening of the foliation at the toe impedes such a mechanism and up to 10 m of displacement has not lead to a catastrophic failure yet. The Vollan DSGSD is characterized by a steep major back scarp

  15. Volatile Compounds in Dry Dog Foods and Their Influence on Sensory Aromatic Profile

    OpenAIRE

    Koppel, Kadri; Adhikari, Koushik; Donfrancesco, Brizio Di

    2013-01-01

    The aim of this study was to determine volatile compounds in dry dog foods and their possible influence on sensory aromatic profile. Grain-free dry dog foods were compared to dry dog foods manufactured with grain, but also with different protein sources for their aromatic volatiles. Solid-phase microextraction/gas chromatography/mass spectrometry was used to determine the aromatic compounds present in the headspace of these samples. Partial Least Squares regression was performed to correlate ...

  16. Understanding substituent effects in noncovalent interactions involving aromatic rings.

    Science.gov (United States)

    Wheeler, Steven E

    2013-04-16

    Noncovalent interactions involving aromatic rings such as π-stacking, cation/π, and anion/π interactions are central to many areas of modern chemistry. Decades of experimental studies have provided key insights into the impact of substituents on these interactions, leading to the development of simple intuitive models. However, gas-phase computational studies have raised some doubts about the physical underpinnings of these widespread models. In this Account we review our recent efforts to unravel the origin of substituent effects in π-stacking and ion/π interactions through computational studies of model noncovalent dimers. First, however, we dispel the notion that so-called aromatic interactions depend on the aromaticity of the interacting rings by studying model π-stacked dimers in which the aromaticity of one of the monomers can be "switched off". Somewhat surprisingly, the results show that not only is aromaticity unnecessary for π-stacking interactions, but it actually hinders these interactions to some extent. Consequently, when thinking about π-stacking interactions, researchers should consider broader classes of planar molecules, not just aromatic systems. Conventional models maintain that substituent effects in π-stacking interactions result from changes in the aryl π-system. This view suggests that π-stacking interactions are maximized when one ring is substituted with electron-withdrawing groups and the other with electron donors. In contrast to these prevailing models, we have shown that substituent effects in π-stacking interactions can be described in terms of direct, local interactions between the substituents and the nearby vertex of the other arene. As a result, in polysubstituted π-stacked dimers the substituents operate independently unless they are in each other's local environment. This means that in π-stacked dimers in which one arene is substituted with electron donors and the other with electron acceptors the interactions will

  17. Kinetic analysis of reversible inhibition of 16alpha-hydroxyandrostenedione aromatization in human placental microsomes by suicide substrates of androstenedione aromatization.

    Science.gov (United States)

    Numazawa, Mitsuteru; Mutsumi, Ayako; Tachibana, Mii; Yoshimura, Akiko

    2003-06-01

    To gain insight into the catalytic function of aromatase and its substrate specificity, we studied reversible inhibition of 16alpha-hydroxyandrostenedione (16alpha-OHAD) aromatization in human placental microsomes by several suicide substrates of androstenedione (AD) aromatization, including 4-hydroxyAD (1), 6-oxoAD (2) and its 19-hydroxy analogue 3, androst-5-ene-4,7,17-trione (4), and 10beta-acetoxyandrost-5-en-7,17-dione (5) that, in contrast, do not cause a suicide inactivation of 16alpha-OHAD aromatization. All inhibitors examined blocked 16alpha-OHAD aromatization in a competitive manner with apparent K(i) values ranging from 0.50 to 980 nM. The relative K(i) values between inhibitors 1-5 obtained in the 16alpha-OHAD aromatization experiments were markedly different from those obtained in the AD aromatization experiments. The results predict that all inhibitors examined bind to the 16alpha-OHAD binding site in a manner that does not cause suicide inactivation of 16alpha-OHAD aromatization. These findings would be useful for understanding the active (binding) site structure as well as the catalytic function of aromatase.

  18. An ethnopharmacological study of aromatic Uyghur medicinal plants in Xinjiang, China.

    Science.gov (United States)

    Zhao, Lu; Tian, Shuge; Wen, E; Upur, Halmuart

    2017-12-01

    An ethnobotanical survey was completed in a remote village and surrounding country of Xinjiang, where most Uyghur medicinal plants could be collected. This work clarifies and increases ethnobotanical data. We surveyed and organized aromatic medicinal plants that are commonly used in clinical settings to provide a significant reference for studying new medical activities. In the survey, informants who have traditional knowledge on aromatic Uyghur medicinal plants were interviewed between March 2014 and September 2014. Aromatic medicinal plant species and pertinent information were collected. Some therapeutic methods and modes of preparation of traditional aromatic medicinal plants were found. A total of 86 aromatic medicinal plant species belonging to 36 families were included in our study. We identified 34 plant species introduced from different regions such as Europe, India and Mediterranean areas. Fruits and whole plants were the most commonly used parts of plant, and most aromatic medicinal plants could be applied as medicine and food. We assigned the medicinal plants a use value (UV). Knowing the UV of species is useful in determining the use reliability and pharmacological features of related plants. Xinjiang is an area in which indigenous aromatic medicinal plants are diversely used and has therefore established a sound dimensional medical healthcare treatment system. Some aromatic Uyghur medicinal plants are on the verge of extinction. Hence, further strategies for the conservation of these aromatic medicinal plants should be prioritized.

  19. Aromaticity of benzene in condensed phases. A case of a benzene-water system

    Science.gov (United States)

    Zborowski, Krzysztof K.

    2014-05-01

    A theoretical Density Functional Theory study was performed for a benzene molecule in water cages. Two DFT functionals (B3LYP and BLYP) were employed. The optimized geometries of the studied clusters were used to calculate the aromaticity of benzene in a condensed phase using the aromaticity indices: HOMA, NICS, PDI, and H. The results were compared with aromaticity of a single benzene molecule in the gas phase and in the solvent environment provided by the PCM continuum model. It is argued that high aromaticity of benzene in the gas phase is retained in the water environment.

  20. Design and screening of ASIC inhibitors based on aromatic diamidines for combating neurological disorders.

    Science.gov (United States)

    Chen, Xuanmao; Orser, Beverley A; MacDonald, John F

    2010-12-01

    Acid sensing ion channels (ASICs) are implicated in various brain functions including learning and memory and are involved in a number of neurological disorders such as pain, ischemic stroke, depression, and multiple sclerosis. We have recently defined ASICs as one of receptor targets of aromatic diamidines in neurons. Aromatic diamidines are DNA-binding agents and have long been used in the treatment of leishmaniasis, trypanosomiasis, pneumocystis pneumonia and babesiosis. Moreover, some aromatic diamidines are used as skin-care and baby products and others have potential to suppress tumor growth or to combat malaria. A large number of aromatic diamidines or analogs have been synthesized. Many efforts are being made to optimize the therapeutic spectrum of aromatic diamidines, i.e. to reduce toxicity, increase oral bioavailability and enhance their penetration of the blood-brain barrier. Aromatic diamidines therefore provide a shortcut of screening for selective ASIC inhibitors with therapeutic potential. Intriguingly nafamostat, a protease inhibitor for treating acute pancreatitis, also inhibits ASIC activities. Aromatic diamidines and nafamostat have many similarities although they belong to distinct classes of medicinal agents for curing different diseases. Here we delineate background, clinical application and drug development of aromatic diamidines that could facilitate the screening for selective ASIC inhibitors for research purposes. Further studies may lead to a drug with therapeutic value and extend the therapeutic scope of aromatic diamidines to combat neurological diseases. Copyright © 2010 Elsevier B.V. All rights reserved.

  1. Physico-Chemical Speciation and Ocean Fluxes of Polycyclic Aromatic Hydrocarbons

    National Research Council Canada - National Science Library

    Gustafsson, Orjan

    1997-01-01

    Partitioning of ecotoxicologically significant polycyclic aromatic hydrocarbons (PAHs) to non-aqueous, particularly colloidal and soot, phases results in a decrease in their, directly bioavailable, dissolved fractions...

  2. Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes.

    Science.gov (United States)

    Araújo, Diógenes Mendes; da Costa, Tamires Ferreira; Firme, Caio Lima

    2015-09-01

    There are four types of aromaticity criteria: energetic, electronic, magnetic and geometric. The delocalization, density and degeneracy-based index of aromaticity, D3BIA, is an electronic aromaticity index from QTAIM that is not reference dependent and can be used for aromatic, homoaromatic, sigma aromatic and other aromatic systems with varying ring size containing hetereoatoms or not. We used B3LYP, MP2 and MP3 methods to search for linear relations between well-known aromaticity indices and D3BIA for a series of acenes. We found that the D3BIA versus FLU correlation exceeded 91 % and reasonably good correlations exist between D3BIA and HOMA and between D3BIA and PDI. Previous works have shown that D3BIA can be used for homoaromatic systems and tetrahedrane derivatives (sigma aromaticity), but no previous work has validated D3BIA for benzenoid systems. This is the first time we have shown that D3BIA can be used successfully for benzenoid systems, for example, acenes. This work supports and validates the use of D3BIA in classical aromatic systems.

  3. Engineered biosynthesis of bacterial aromatic polyketides in Escherichia coli.

    Science.gov (United States)

    Zhang, Wenjun; Li, Yanran; Tang, Yi

    2008-12-30

    Bacterial aromatic polyketides are important therapeutic compounds including front line antibiotics and anticancer drugs. It is one of the last remaining major classes of natural products of which the biosynthesis has not been reconstituted in the genetically superior host Escherichia coli. Here, we demonstrate the engineered biosynthesis of bacterial aromatic polyketides in E. coli by using a dissected and reassembled fungal polyketide synthase (PKS). The minimal PKS of the megasynthase PKS4 from Gibberella fujikuroi was extracted by using two approaches. The first approach yielded a stand-alone Ketosynthase (KS)_malonyl-CoA:ACP transferase (MAT) didomain and an acyl-carrier protein (ACP) domain, whereas the second approach yielded a compact PKS (PKS_WJ) that consists of KS, MAT, and ACP on a single polypeptide. Both minimal PKSs produced nonfungal polyketides cyclized via different regioselectivity, whereas the fungal-specific C2-C7 cyclization mode was not observed. The kinetic properties of the two minimal PKSs were characterized to confirm both PKSs can synthesize polyketides with similar efficiency as the parent PKS4 megasynthase. Both minimal PKSs interacted effectively with exogenous polyketide cyclases as demonstrated by the synthesis of predominantly PK8 3 or NonaSEK4 6 in the presence of a C9-C14 or a C7-C12 cyclase, respectively. When PKS_WJ and downstream tailoring enzymes were expressed in E. coli, the expected nonaketide anthraquinone SEK26 was recovered in good titer. High-cell density fermentation was performed to demonstrate the scale-up potential of the in vivo platform for the biosynthesis of bacterial polyketides. Using engineered fungal PKSs can therefore be a general approach toward the heterologous biosynthesis of bacterial aromatic polyketides in E. coli.

  4. Aromatic-Mediated Carbohydrate Recognition in Processive Serratia marcescens Chitinases.

    Science.gov (United States)

    Jana, Suvamay; Hamre, Anne Grethe; Wildberger, Patricia; Holen, Matilde Mengkrog; Eijsink, Vincent G H; Beckham, Gregg T; Sørlie, Morten; Payne, Christina M

    2016-02-25

    Microorganisms use a host of enzymes, including processive glycoside hydrolases, to deconstruct recalcitrant polysaccharides to sugars. Processive glycoside hydrolases closely associate with polymer chains and repeatedly cleave glycosidic linkages without dissociating from the crystalline surface after each hydrolytic step; they are typically the most abundant enzymes in both natural secretomes and industrial cocktails by virtue of their significant hydrolytic potential. The ubiquity of aromatic residues lining the enzyme catalytic tunnels and clefts is a notable feature of processive glycoside hydrolases. We hypothesized that these aromatic residues have uniquely defined roles, such as substrate chain acquisition and binding in the catalytic tunnel, that are defined by their local environment and position relative to the substrate and the catalytic center. Here, we investigated this hypothesis with variants of Serratia marcescens family 18 processive chitinases ChiA and ChiB. We applied molecular simulation and free energy calculations to assess active site dynamics and ligand binding free energies. Isothermal titration calorimetry provided further insight into enthalpic and entropic contributions to ligand binding free energy. Thus, the roles of six aromatic residues, Trp-167, Trp-275, and Phe-396 in ChiA, and Trp-97, Trp-220, and Phe-190 in ChiB, have been examined. We observed that point mutation of the tryptophan residues to alanine results in unfavorable changes in the free energy of binding relative to wild-type. The most drastic effects were observed for residues positioned at the "entrances" of the deep substrate-binding clefts and known to be important for processivity. Interestingly, phenylalanine mutations in ChiA and ChiB had little to no effect on chito-oligomer binding, in accordance with the limited effects of their removal on chitinase functionality.

  5. Antifungal activity of polycyclic aromatic hydrocarbons against Ligninolytic fungi

    Directory of Open Access Journals (Sweden)

    Memić Mustafa

    2011-01-01

    Full Text Available Environmental contamination by polycyclic aromatic hydrocarbons (PAHs has caused increasing concern because of their known, or suspected, carcinogenic and mutagenic effects. Polycyclic aromatic hydrocarbons occurring in the environment are usually the result of the incomplete combustion of carbon containing materials. The main sources of severe PAHs contamination in soil come from fossil fuels, i.e. production or use of fossil fuels or their products, such as coal tar and creosote. Creosote is used as a wood preservation for railway ties, bridge timbers, pilling and large-sized lumber. It consists mainly of PAHs, phenol and cresol compounds that cause harmful health effects. Research on biodegradation has shown that a special group of microorganisms, the white-rot fungi and brown-rot fungi, has a remarkable potential to degrade PAHs. This paper presents a study of the antifungal activity of 12 selected PAHs against two ligninolytic fungi Hypoxylon fragiforme (white rot and Coniophora puteana (brown rot. The antifungal activity of PAHs was determined by the disc-diffusion method by measuring the diameter of the zone of inhibition. The results showed that the antifungal activity of the tested PAHs (concentration of 2.5 mmol/L depends on the their properties such as molar mass, solubility in water, values of log Kow, ionization potential and Henry’s Law constant as well as number of aromatic rings, molecule topology or pattern of ring linkage. Among the 12 investigated PAHs, benzo(k fluoranthene with five rings, and pyrene with four cyclic condensed benzene rings showed the highest antifungal activity.

  6. Four faces of the interaction between ions and aromatic rings.

    Science.gov (United States)

    Papp, Dóra; Rovó, Petra; Jákli, Imre; Császár, Attila G; Perczel, András

    2017-07-15

    Non-covalent interactions between ions and aromatic rings play an important role in the stabilization of macromolecular complexes; of particular interest are peptides and proteins containing aromatic side chains (Phe, Trp, and Tyr) interacting with negatively (Asp and Glu) and positively (Arg and Lys) charged amino acid residues. The structures of the ion-aromatic-ring complexes are the result of an interaction between the large quadrupole moment of the ring and the charge of the ion. Four attractive interaction types are proposed to be distinguished based on the position of the ion with respect to the plane of the ring: perpendicular cation-π (CP ⊥ ), co-planar cation-π (CP ∥ ), perpendicular anion-π (AP ⊥ ), and co-planar anion-π (AP ∥ ). To understand more than the basic features of these four interaction types, a systematic, high-level quantum chemical study is performed, using the X -  + C 6 H 6 , M +  + C 6 H 6 , X -  + C 6 F 6 , and M +  + C 6 F 6 model systems with X -  = H - , F - , Cl - , HCOO - , CH 3 COO - and M +  = H + , Li + , Na + , NH4+, CH 3 NH3+, whereby C 6 H 6 and C 6 F 6 represent an electron-rich and an electron-deficient π system, respectively. Benchmark-quality interaction energies with small uncertainties, obtained via the so-called focal-point analysis (FPA) technique, are reported for the four interaction types. The computations reveal that the interactions lead to significant stabilization, and that the interaction energy order, given in kcal mol -1 in parentheses, is CP ⊥ (23-37) > AP ⊥ (14-21) > CP ∥ (9-22) > AP ∥ (6-16). A natural bond orbital analysis performed leads to a deeper qualitative understanding of the four interaction types. To facilitate the future quantum chemical characterization of ion-aromatic-ring interactions in large biomolecules, the performance of three density functional theory methods, B3LYP, BHandHLYP, and M06-2X, is tested against the FPA benchmarks

  7. Iodine - catalyzed prins cyclization of aliphatic and aromatic ketones

    Energy Technology Data Exchange (ETDEWEB)

    Kishore, K.R.; Reddy, K.; Silva Junior, Luiz F., E-mail: luizfsjr@iq.usp.br [Universidade de Sao Paulo (IQ/USP), SP (Brazil). Inst. de Quimica. Dept. de Quimica Fundamental

    2013-09-15

    Iodine-catalyzed Prins cyclization of homoallylic alcohols and ketones was investigated. Anhydrous conditions and inert atmosphere are not required in this metal-free protocol. The reaction of 2-(3,4-dihydronaphthalene-1-yl)propan-1-ol with six aliphatic symmetric ketones gave the desired products in 67-77% yield. Cyclization was performed with four aliphatic unsymmetric ketones, leading to corresponding pyrans in 66-76% yield. Prins cyclization was also accomplished with four aromatic ketones in 37-66% yield. Finally, Prins cyclization of the monoterpene isopulegol and acetone was successfully achieved. (author)

  8. Radiation-induced crosslinking of aromatic polymers with cardo group

    International Nuclear Information System (INIS)

    Xu Jun; Zhang Wanxi

    1991-01-01

    The effects of irradiation on the aromatic polymers with cardo group, such as polyetherketone with cardo group (PEK-C) and polyethersulfone with cardo group (PES-C) were studied. It was found that PEK-C and PES-C can be crosslinked by irradiation under vacuum. Moreover, it was also found that the intensity of the shake-up peak of X-ray photoelectron spectroscopy (XPS) for PEK-C and PES-C varies as irradiation dose. Gelation doses (Rg) of PEK-C and PES-C were estimated by shake-up peaks of XPS. (author) 6 refs.; 8 figs.; 3 tabs

  9. Preparation and Aromatic Hydrocarbon Removal Performance of Potassium Ferrate

    Directory of Open Access Journals (Sweden)

    Wei Guan

    2014-01-01

    Full Text Available This experiment adopts the hypochlorite oxidation method to constantly synthesize potassium ferrate. Under the condition of micropolluted source water pH and on the basis of naphthalene, phenanthrene, and pyrene as research objects, the effects of different systems to remove aromatic hydrocarbons were studied. Various oxidation systems to remove phenanthrene intermediate are analyzed and the detailed mechanisms for removal of phenanthrene are discussed. The study found that the main intermediate of potassium ferrate system to transform phenanthrene is 9,10-phenanthraquinone and its area percentage reached 82.66%; that is, 9,10-phenanthraquinone is the key entity to remove phenanthrene.

  10. Biodegradation Rates of Aromatic Contaminants in Biofilm Reactors

    DEFF Research Database (Denmark)

    Arcangeli, Jean-Pierre; Arvin, Erik

    1995-01-01

    compounds was typically controlled by first order kinetics. The first-order surface removal rate constants were surprisingly similar, ranging from 2 to 4 m/d. It appears that NSO-compounds inhibit the degradation of aromatic hydrocarbons, even at very low concentrations of NSO-compounds. Under nitrate......-reducing conditions, toluene was easily biodegraded. The xylenes and ethylbenzene were degraded cometabolically if toluene was used as a primary carbon source; their removal was influenced by competitive inhibition with toluene. These interaction phenomena are discussed in this paper and a kinetic model taking...

  11. Environmental polycyclic aromatic hydrocarbons affect androgen receptor activation in vitro

    DEFF Research Database (Denmark)

    Vinggaard, Anne Marie; Hnida, Christina; Larsen, John Christian

    2000-01-01

    Nine structurally different polycyclic aromatic hydrocarbons (PAHs) were tested for their ability to either agonize or antagonize the human androgen receptor (hAR) in a sensitive reporter gene assay based on CHO cells transiently cotransfected with a hAR vector and an MMTV-LUC vector. Benz......, determined in the presence of increasing concentrations of R1881. No cytotoxic effects of the tested compounds were observed as determined either by metabolic reduction using AlamarBlue (up to 20 mu M) or determined in cells transfected with a constitutively active hAR (up to 10 mu M). The well-known ability...

  12. Phenols and aromatic amines as thermal stabilizers in polyolefin processing

    Czech Academy of Sciences Publication Activity Database

    Pospíšil, Jan; Habicher, W. D.; Al-Malaika, S.; Zweifel, H.; Nešpůrek, Stanislav

    2001-01-01

    Roč. 176, - (2001), s. 55-63 ISSN 1022-1360. [International Conference on Polymer Modification, Degradation and Stabilization /1./. Palermo, 03.09.2000-07.09.2000] R&D Projects: GA AV ČR IAA1050901; GA MŠk ME 184; GA MŠk ME 372; GA AV ČR KSK4050111 Institutional research plan: CEZ:AV0Z4050913 Keywords : thermal stabilizers * phenols * aromatic amines Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.634, year: 2001

  13. Laboratory rotational spectroscopy of cyano substituted polycyclic aromatic hydrocarbons

    Science.gov (United States)

    McNaughton, Don; Jahn, Michaela K.; Travers, Michael J.; Wachsmuth, Dennis; Godfrey, Peter D.; Grabow, Jens-Uwe

    2018-03-01

    The rotational spectra of the four cyano substituted polycyclic aromatic hydrocarbon (PAH) molecules 1-cyanonaphthalene, 2-cyanonaphthalene, 9-cyanoanthracene and 9-cyanophenanthrene have been recorded in molecular expansions using a Stark modulated millimeterwave spectrometer and a Fourier Transform Microwave spectrometer in the cmwave region. The spectra have been assigned and fitted to provide molecular constants and quadrupole hyperfine constants of sufficient accuracy to enable complete hyperfine structure line predictions for interstellar searches. The data may provide a route into detection of small PAHs in the interstellar medium.

  14. Monitoring of nitropolycyclic aromatic hydrocarbons in food using gas chromatography.

    Science.gov (United States)

    Schlemitz, S; Pfannhauser, W

    1996-07-01

    Nitrated polycyclic aromatic hydrocarbons (nitro-PAHs) were determined in different kinds of food. The investigation of food matrices necessitates the development of appropriate analytical procedures for sensitive monitoring and determination of these compounds. The analysis of the nitro-PAHs was carried out by GC/MSD, GC plus mass spectrometry, and GC/NPD (nitrogen-phosphorus detection) GC plus nitrogen-phosphorus detection. Seven nitro-PAHs were positively identified and quantified in vegetables, smoked and grilled foods, oil, tea, coffee and spices.

  15. Measurement of polycyclic aromatic hydrocarbons and other pollutants.

    Science.gov (United States)

    Espigares García, M; Pérez López, J A; Mariscal Larrubia, A; Fernandez-Crehuet, M; Gálvez Vargas, R

    1987-04-01

    A single point study of atmospheric pollution has been carried out in Granada (Spain); suspended particulate matter, sulphur oxides, ammoniac, nitrogen dioxide and polycyclic aromatic hydrocarbons were determined. There were variations in relation to the month and the day of the week. The PAHs have been determined through HPLC, with a mobile phase of acetonitrile-water (75-25). The results of measurements of benzo(a)pyrene were between 1.006 and 0.485 micrograms m-3 in two different periods of sampling.

  16. Iodine - catalyzed prins cyclization of aliphatic and aromatic ketones

    International Nuclear Information System (INIS)

    Kishore, K.R.; Reddy, K.; Silva Junior, Luiz F.

    2013-01-01

    Iodine-catalyzed Prins cyclization of homoallylic alcohols and ketones was investigated. Anhydrous conditions and inert atmosphere are not required in this metal-free protocol. The reaction of 2-(3,4-dihydronaphthalene-1-yl)propan-1-ol with six aliphatic symmetric ketones gave the desired products in 67-77% yield. Cyclization was performed with four aliphatic unsymmetric ketones, leading to corresponding pyrans in 66-76% yield. Prins cyclization was also accomplished with four aromatic ketones in 37-66% yield. Finally, Prins cyclization of the monoterpene isopulegol and acetone was successfully achieved. (author)

  17. Extraction Techniques for Polycyclic Aromatic Hydrocarbons in Soils

    Directory of Open Access Journals (Sweden)

    E. V. Lau

    2010-01-01

    Full Text Available This paper aims to provide a review of the analytical extraction techniques for polycyclic aromatic hydrocarbons (PAHs in soils. The extraction technologies described here include Soxhlet extraction, ultrasonic and mechanical agitation, accelerated solvent extraction, supercritical and subcritical fluid extraction, microwave-assisted extraction, solid phase extraction and microextraction, thermal desorption and flash pyrolysis, as well as fluidised-bed extraction. The influencing factors in the extraction of PAHs from soil such as temperature, type of solvent, soil moisture, and other soil characteristics are also discussed. The paper concludes with a review of the models used to describe the kinetics of PAH desorption from soils during solvent extraction.

  18. Formation of Polycyclic Aromatic Hydrocarbons and Nitrogen Containing Polycyclic Aromatic Compounds in Titan's Atmosphere, the Interstellar Medium and Combustion

    Science.gov (United States)

    Landera, Alexander

    2013-12-01

    Several different mechanisms leading to the formation of (substituted) naphthalene and azanaphthalenes were examined using theoretical quantum chemical calculations. As a result, a series of novel synthetic routes to Polycyclic Aromatic Hydrocarbons (PAHs) and Nitrogen Containing Polycyclic Aromatic Compounds (N-PACs) have been proposed. On Earth, these aromatic compounds originate from incomplete combustion and are released into our environment, where they are known to be major pollutants, often with carcinogenic properties. In the atmosphere of a Saturn's moon Titan, these PAH and N-PACs are believed to play a critical role in organic haze formation, as well as acting as chemical precursors to biologically relevant molecules. The theoretical calculations were performed by employing the ab initio G3(MP2,CC)/B3LYP/6-311G** method to effectively probe the Potential Energy Surfaces (PES) relevant to the PAH and N-PAC formation. Following the construction of the PES, Rice-Ramsperger-Kassel-Markus (RRKM) theory was used to evaluate all unimolecular rate constants as a function of collision energy under single-collision conditions. Branching ratios were then evaluated by solving phenomenological rate expressions for the various product concentrations. The most viable pathways to PAH and N-PAC formation were found to be those where the initial attack by the ethynyl (C2H) or cyano (CN) radical toward a unsaturated hydrocarbon molecule led to the formation of an intermediate which could not effectively lose a hydrogen atom. It is not until ring cyclization has occurred, that hydrogen elimination leads to a closed shell product. By quenching the possibility of the initial hydrogen atom elimination, one of the most competitive processes preventing the PAH or N-PAC formation was avoided, and the PAH or N-PAC formation was allowed to proceed. It is concluded that these considerations should be taken into account when attempting to explore any other potential routes towards

  19. Biomass accumulation and energy conversion efficiency in aromatic rice genotypes.

    Science.gov (United States)

    Shahidullah, S M; Hanafi, M M; Ashrafuzzaman, M; Razi Ismail, M; Salam, M A; Khair, A

    2010-01-01

    A field experiment was conducted to evaluate photosynthetic efficiency along with different growth parameters of aromatic rice genotypes. Forty genotypes including three non-aromatic checks exhibited enormous variations for leaf area index (LAI), crop growth rate (CGR), relative growth rate (RGR), net assimilation rate (NAR), grain yield, total dry matter, harvest index and photosynthetic efficiency or energy use efficiency (Emu) at panicle initiation and heading stages. Minimum LAI-value was 0.52 in Khazar at PI stage and maximum was 4.91 in Sakkor khora at heading stage. The CGR-value was in the range of 4.80-24.11 g m(-2) per day. The best yielder BR39 produced grain of 4.21 t ha(-1) and the worst yielder Khazar gave 1.42 t ha(-1). Total dry matter (TDM) yield varied from 4.04 to 12.26 t ha(-1) where genotypes proved their energy use efficiency a range between 0.58 to 1.65%. Emu showed a significant positive relation with TDM (r=0.80(**)), CGR (r=0.72(**)) and grain yield (r=0.66(**)). A negative correlation was established between TDM and harvest index and LAI and RGR. Path analysis result showed that NAR at heading stage exerted highest positive direct effect (0.70) on Emu. Copyright 2009 Académie des sciences. Published by Elsevier SAS. All rights reserved.

  20. Control of aromatic-waste air streams by soil bioreactors

    International Nuclear Information System (INIS)

    Miller, D.E.; Canter, L.W.

    1991-01-01

    Contamination of groundwater resources is a serious environmental problem which is continuing to increase in occurrence in the United States. It has been reported that leaking underground gasoline storage tanks may pose the most serious threat of all sources of groundwater contamination. Gasolines are comprised of a variety of aliphatic and aromatic hydrocarbons. The aromatic portion consists primarily of benzene, toluene, ethylbenzene, and xylenes (BTEX compounds). BTEX compounds are also among the most frequency identified substances at Superfund sites. Pump and treat well systems are the most common and frequently used technique for aquifer restoration. Treatment is often in the form of air stripping to remove the volatile components from the contaminated water. Additionally, soil ventilation processes have been used to remove volatile components from the vadose zone. Both air stripping and soil ventilation produce a waste gas stream containing volatile compounds which is normally treated by carbon adsorption or incineration. Both treatment processes require a substantial capital investment and continual operation and maintenance expenditures. The objective of the study was to examine the potential of using soil bioreactors to treat a waste gas stream produced by air stripping or soil ventilation process. Previous studies have shown that various hydrocarbons can be successfully treated with soils. The study examined the removal of BTEX compounds within soil columns and the influence of soil type, inlet concentration, and inlet flow rate on the removal efficiency

  1. Metabolism and genotoxicity of aromatic amines in aquatic organisms

    International Nuclear Information System (INIS)

    Knezovich, J.P.; Krauter, P.W.; Lawton, M.P.; Harrison, F.L.

    1987-01-01

    Marine mussels (Mytilus edulis) and bullfrog tadpoles (Rana catesbeiana) were used to investigate the comparative metabolism and genotoxicity of aromatic amines in vivo. These organisms were selected because they possess distinctly different metabolic capabilities: mussels lack an active mixed-function-oxidase enzyme system that is present in most other organisms, including amphibians. Using 14 C-labeled chemical probes (o- and p-toluidine, 2-aminofluorene (2-AF), and 2-acetylaminofluorene (2-AAF)), mussels and tadpoles well dosed with individual compounds by direct immersion in aqueous solutions. The identities of metabolites were then determined by HPLC and GC/MS methods. Results indicate that the N-conjugating pathways used by mussels result primarily in the detoxification of aromatic amines by limiting the amount of primary amine available for activation. The tadpoles excreted a number of 2-AAF metabolites but did form DNA and protein adducts in the liver. Induction of micronuclei in the peripheral red blood cells was also demonstrated. The tadpole was shown to be a sensitive biological indicator of pollution in aquatic ecosystems

  2. Anaerobic Degradation of Benzene and Polycyclic Aromatic Hydrocarbons.

    Science.gov (United States)

    Meckenstock, Rainer U; Boll, Matthias; Mouttaki, Housna; Koelschbach, Janina S; Cunha Tarouco, Paola; Weyrauch, Philip; Dong, Xiyang; Himmelberg, Anne M

    2016-01-01

    Aromatic hydrocarbons such as benzene and polycyclic aromatic hydrocarbons (PAHs) are very slowly degraded without molecular oxygen. Here, we review the recent advances in the elucidation of the first known degradation pathways of these environmental hazards. Anaerobic degradation of benzene and PAHs has been successfully documented in the environment by metabolite analysis, compound-specific isotope analysis and microcosm studies. Subsequently, also enrichments and pure cultures were obtained that anaerobically degrade benzene, naphthalene or methylnaphthalene, and even phenanthrene, the largest PAH currently known to be degradable under anoxic conditions. Although such cultures grow very slowly, with doubling times of around 2 weeks, and produce only very little biomass in batch cultures, successful proteogenomic, transcriptomic and biochemical studies revealed novel degradation pathways with exciting biochemical reactions such as for example the carboxylation of naphthalene or the ATP-independent reduction of naphthoyl-coenzyme A. The elucidation of the first anaerobic degradation pathways of naphthalene and methylnaphthalene at the genetic and biochemical level now opens the door to studying the anaerobic metabolism and ecology of anaerobic PAH degraders. This will contribute to assessing the fate of one of the most important contaminant classes in anoxic sediments and aquifers. © 2016 S. Karger AG, Basel.

  3. BIODEGRADATION OF AROMATIC AMINE COMPOUNDS USING MOVING BED BIOFILM REACTORS

    Directory of Open Access Journals (Sweden)

    M. Delnavaz ، B. Ayati ، H. Ganjidoust

    2008-10-01

    Full Text Available Three moving bed biofilm reactors were used to treat synthesized wastewater of aromatic amine compounds including aniline, para-diaminobenzene and para-aminophenol that are found in many industrial wastewaters. The reactors with cylindrical shape had an internal diameter and an effective depth of 10 and 60 cm, respectively. The reactors were filled with light expanded clay aggregate as carriers and operated in an aerobic batch and continuous conditions. Evaluation of the reactors' efficiency was done at different retention time of 8, 24, 48 and 72 h with an influent COD from 100 to 3500 mg/L (filling ratio of 50%. The maximum obtained removal efficiencies were 90% (influent COD=2000 mg/L, 87% (influent COD=1000 mg/L and 75% (influent COD=750 mg/L for aniline, para-diaminobenzene and para-aminophenol, respectively. In the study of decrease in filling ratio from 50 to 30 percent, 6% decrease for both para-diaminobenzene and para-aminophenol and 7% increase for aniline degradation were obtained. The removal efficiency was decreased to about 10% after 15 days of continuous loading for each of the above three substrates. In the shock loading test, initially the COD removal rate was decreased in all reactors, but after about 10 days, it has been approached to the previous values. Finally, biodegradability of aromatic amines has been proved by nuclear magnetic resonance system.

  4. Large Abundances of Polycyclic Aromatic Hydrocarbons in Titan's Upper Atmosphere

    Science.gov (United States)

    Lopez-Puertas, M.; Dinelli, B. M.; Adriani, A.; Funke, B.; Garcia-Comas, M.; Moriconi, M. L.; D'Aversa, E.; Boersma, C.; Allamandola, L. J.

    2013-01-01

    In this paper, we analyze the strong unidentified emission near 3.28 micron in Titan's upper daytime atmosphere recently discovered by Dinelli et al.We have studied it by using the NASA Ames PAH IR Spectroscopic Database. The polycyclic aromatic hydrocarbons (PAHs), after absorbing UV solar radiation, are able to emit strongly near 3.3 micron. By using current models for the redistribution of the absorbed UV energy, we have explained the observed spectral feature and have derived the vertical distribution of PAH abundances in Titan's upper atmosphere. PAHs have been found to be present in large concentrations, about (2-3) × 10(exp 4) particles / cubic cm. The identified PAHs have 9-96 carbons, with a concentration-weighted average of 34 carbons. The mean mass is approx 430 u; the mean area is about 0.53 sq. nm; they are formed by 10-11 rings on average, and about one-third of them contain nitrogen atoms. Recently, benzene together with light aromatic species as well as small concentrations of heavy positive and negative ions have been detected in Titan's upper atmosphere. We suggest that the large concentrations of PAHs found here are the neutral counterpart of those positive and negative ions, which hence supports the theory that the origin of Titan main haze layer is located in the upper atmosphere.

  5. Oxidation kinetics of polycyclic aromatic hydrocarbons by permanganate.

    Science.gov (United States)

    Forsey, Steven P; Thomson, Neil R; Barker, James F

    2010-04-01

    The reactivity of permanganate towards polycyclic aromatics hydrocarbons (PAHs) is well known but little kinetic information is available. This study investigated the oxidation kinetics of a selected group of coal tar creosote compounds and alkylbenzenes in water using permanganate, and the correlation between compound reactivity and physical/chemical properties. The oxidation of naphthalene, phenanthrene, chrysene, 1-methylnaphthalene, 2-methylnaphthalene, acenaphthene, fluorene, carbazole isopropylbenzene, ethylbenzene and methylbenzene closely followed pseudo first-order reaction kinetics. The oxidation of pyrene was initially very rapid and did not follow pseudo first-order kinetics at early times. Fluoranthene was only partially oxidized and the oxidation of anthracene was too fast to be captured. Biphenyl, dibenzofuran, benzene and tert-butylbenzene were non-reactive under the study conditions. The oxidation rate was shown to increase with increasing number of polycyclic rings because less energy is required to overcome the aromatic character of a polycyclic ring than is required for benzene. Thus the rate of oxidation increased in the series naphthalenearomatic sextet theory was used to predict the relative stability of arenes towards ring oxidation by permanganate. 2010 Elsevier Ltd. All rights reserved.

  6. Radiation deterioration of several aromatic polymers under oxidative conditions

    International Nuclear Information System (INIS)

    Sasuga, Tsuneo; Hagiwara, Miyuki

    1987-01-01

    Radiation-induced oxidative irradiation effects (with γ-rays under oxygen pressure) or poly(aryl sulphones) (U-PS and PES), poly(aryl ester) (U-Polymer), poly(aryl amide) (A-Film) and poly(aryl ether ether ketone) (PEEK) have been studied based on changes in tensile properties. The deterioration dose estimated from the decrease in the elongation at break was as low as one-fifth to one-tenth of that in high-dose-rate electron-beam irradiation, but the order of radiation resistance of the polymers did not differ from that in electron-beam irradiation, i.e. PEEK > A-Film > U-Polymer > U-PS > PES. The radiation stability of aromatic units under oxidative conditions was estimated from a comparison of the radiation resistance of the polymers themselves and their chemical structures. The following order was obtained: diphenyl ether, diphenyl ketone > aromatic amide>> bisphenol A > diphenyl sulphone. The deterioration mechanism of PEEK under oxidative irradiation was studied by measuring dynamic viscoelastic properties. It was concluded that deterioration in mechanical properties under oxidative irradiation was brought about by chain scission only. (author)

  7. The Fermentative and Aromatic Ability of Kloeckera and Hanseniaspora Yeasts

    Science.gov (United States)

    Díaz-Montaño, Dulce M.; de Jesús Ramírez Córdova, J.

    Spontaneous alcoholic fermentation from grape, agave and others musts into an alcoholic beverage is usually characterized by the presence of several non-Saccharomyces yeasts. These genera yeasts are dominant in the early stages of the alcoholic fermentation. However the genera Hanseniaspora and Kloeckera may survive at a significant level during fermentation and can influence the chemical composition of the beverage. Several strains belonging to the species Kloeckera api-culata and Hanseniaspora guilliermondii have been extensively studied in relation to the formation of some metabolic compounds affecting the bouquet of the final product. Indeed some apiculate yeast showed positive oenological properties and their use in the alcoholic fermentations has been suggested to enhance the aroma and flavor profiles. The non- Saccharomyces yeasts have the capability to produce and secrete enzymes in the medium, such as β -glucosidases, which release monoterpenes derived from their glycosylated form. These compounds contribute to the higher fruit-like characteristic of final product. This chapter reviews metabolic activity of Kloeckera and Hanseniaspora yeasts in several aspects: fermentative capability, aromatic compounds production and transformation of aromatic precursor present in the must, also covers the molecular methods for identifying of the yeast

  8. Sorption of aromatic organic pollutants to grasses from water

    Science.gov (United States)

    Barbour, J.P.; Smith, J.A.; Chiou, C.T.

    2005-01-01

    The influence of plant lipids on the equilibrium sorption of three aromatic solutes from water was studied. The plant-water sorption isotherms of benzene, 1,2-dichlorobenzene, and phenanthrene were measured over a large range of solute concentrations using sealed vessels containing water, dried plant material, and solute. The plant materials studied include the shoots of annual rye, tall fescue, red fescue, and spinach as well as the roots of annual rye. Seven out of eight sorption isotherms were linear with no evidence of competitive effects between the solutes. For a given plant type, the sorption coefficient increased with decreasing solute water solubility. For a given solute, sorption increased with increasing plant lipid content. The estimated lipid-water partition coefficients of individual solutes were found to be significantly greater than the corresponding octanol-water partition coefficients. This indicates that plant lipids are a more effective partition solvent than octanol for the studied aromatic compounds. As expected, the solute lipid-water partition coefficients were log-linearly related to the respective water solubilities. For the compounds studied, partitioning into the lipids is believed to be the primary sorption mechanism. ?? 2005 American Chemical Society.

  9. The Mediterranean aromatic plants and their culinary use.

    Science.gov (United States)

    Bianchi, Alberto

    2015-02-01

    Over the centuries, aromatic plants have acquired both practical relevance and socio-cultural meanings that have influenced the evolution of humanity itself and created relevant economic value. In fact, since a long time ago spices were promoted to a leading economic role, and their profitability has been often comparable to that of other commodities traded in much larger volumes. Many geographical discoveries, explorations, worldwide relationships between populations in different continents, were undertaken in order to meet the quest for new flavours, new tastes, new medicinal plants or to find new markets for those already known. While the use of plants in medicine offers an extensive written documentation produced by most ancient human civilizations, the same can not be said for food herbs and flavouring spices. However, without the adequate selection of edible, reliable and valuable plants from the whole biodiversity pool operated by folk cultures everywhere in the world, their proper combination would have never been elaborated and cuisines, like the Mediterranean ones, would have not attained such unique mix of flavour, taste and nutrient content that has no equal in the world. Therefore, any consideration on herbs and aromatic plants in the kitchen leads inequivocally to a journey into tradition.

  10. Inhibition of myo-inositol monophosphatase isoforms by aromatic phosphonates.

    Science.gov (United States)

    Ganzhorn, A J; Hoflack, J; Pelton, P D; Strasser, F; Chanal, M C; Piettre, S R

    1998-10-01

    alpha-Hydroxyphosphonates are moderately potent (Ki = 6-600 microM) inhibitors of the enzyme myo-inositol monophosphatase (McLeod et al., Med. Chem. Res. 1992, 2, 96). Hydroxy-[4-(5,6,7,8-tetrahydronaphtyl-1-oxy)phenyl]methyl phosphonate (3) was resynthesized and its inhibitory potency towards the recombinant bovine brain enzyme confirmed (Ki = 20 microM). Similar aromatic difluoro-, keto-, and ketodifluorophosphonates (5, 7, 9) were inactive. Compound 3 was 15-fold less active on the human as compared to the bovine enzyme. Molecular modeling suggested that the hydrophobic part of the inhibitor interacts with amino acid side chains that are located at the interface between the enzyme subunits in an area (amino acids 175-185) with low similarity between the two isozymes. Phe-183 in the human enzyme was replaced with leucine, the corresponding residue in the bovine isoform. The three isozymes (human wild-type, bovine wild-type and human F183L) had similar kinetic properties, except that the bovine enzyme was less effectively inhibited by high concentrations of the activator Mg2+. The F183L mutant enzyme had a twofold increased affinity for compound 3 as compared to the human wild-type form. We conclude that residue 183 contributes to the binding of aromatic hydroxyphosphonates to IMPase, but it is not the only determining factor for inhibitor specificity with respect to different isozymes.

  11. Development of aromatic VOC control technology by electron beam hybrid

    International Nuclear Information System (INIS)

    Kim, Jo-Chun; Kim, Ki-Joon

    2006-01-01

    As a fundamental study, the decomposition of volatile organic compounds (VOCs) using electron beam (EB) irradiation has been extensively investigated. EB treatments of VOCs such as toluene and styrene are discussed. The degradation characteristics were intensively investigated under various concentrations and irradiation doses to determine and improve VOC removal efficiencies. This work illustrates that the removal efficiencies of aromatic VOCs generally increase as their concentrations decrease and the irradiation doses increase. Based on these basic studies, it was found that by-products produced from EB irradiation of VOCs would cause a secondary pollution problem. Therefore, a novel hybrid technology has been applied to control aromatic VOC emissions by annexing the catalyst technique with conventional treatment study using EB technology. The experiments were carried out using a bench-scale at first, then a pilot-scale system was followed. Toluene was selected as a typical VOC for EB hybrid control to investigate by-products, effects of ceramic and catalyst, and factors affecting overall efficiency of degradation. It was concluded that VOCs could be destroyed more effectively by a novel hybrid system than single EB irradiation. (author)

  12. Hydrogenation of diesel aromatic compounds in supercritical solvent environment

    Directory of Open Access Journals (Sweden)

    E.P. Martins

    2000-09-01

    Full Text Available Reactions under supercritical conditions have been employed in many processes. Furthermore, an increasing number of commercial reactions have been conducted under supercritical or near critical conditions. These reaction conditions offer several advantages when compared to conditions in conventional catalytic processes in liquid-phase, gas-liquid interface, or even some gas-phase reactions. Basically, a supercritical solvent can diminish the reactant’s transport resistance from the bulk region to the catalyst surface due to enhancement of liquid diffusivity values and better solubility than those in different phases. Another advantage is that supercritical solvents permit prompt and easy changes in intermolecular properties in order to modify reaction parameters, such as conversion or selectivity, or even proceed with the separation of reaction products. Diesel fractions from petroleum frequently have larger than desirable quantities of aromatic compounds. Diesel hydrogenation is intended to decrease these quantities, i.e., to increase the quantity of paraffin present in this petroleum fraction. In this work, the hydrogenation of tetralin was studied as a model reaction for the aromatic hydrogenation process. A conventional gas-liquid-solid catalytic process was compared with that of supercritical carbon dioxide substrate under similar conditions. Additionally, an equilibrium conversion diagram was calculated for this reaction in a wide range of temperature and reactant ratios, so as to optimize the operational conditions and improve the results of subsequent experiments. An increase in the rate of reaction at 493 K in supercritical fluid, as compared to that in the conventional process, was observed.

  13. Assessment in the primary care of the State of São Paulo, Brazil: incipient actions in sexual and reproductive health.

    Science.gov (United States)

    Nasser, Mariana Arantes; Nemes, Maria Ines Battistella; Andrade, Marta Campagnoni; Prado, Rogério Ruscitto do; Castanheira, Elen Rose Lodeiro

    2017-08-17

    the highest correlation with the other ones. The implementation of sexual and reproductive health in primary health care in the services studied is incipient. The revision of the purpose of the work, the dissemination of technologies, and the investing in permanent education are needed. The evaluative framework built can be used by the sexual and reproductive health program services and management in primary health care, thereby contributing to their actions. Avaliar o desempenho em saúde sexual e reprodutiva de serviços de atenção primária à saúde do Sistema Único de Saúde, no estado de São Paulo. Construiu-se quadro avaliativo para a saúde sexual e reprodutiva com a categorização de 99 indicadores em três domínios: promoção à saúde sexual e reprodutiva (25), prevenção e assistência às doenças sexualmente transmissíveis/aids (43), e atenção à saúde reprodutiva (31). Esse quadro foi aplicado para avaliar as respostas dos serviços ao questionário Avaliação da Qualidade da Atenção Básica em Municípios de São Paulo (QualiAB), em 2010. Calcularam-se as porcentagens de respostas positivas aos indicadores e o desempenho na dimensão saúde sexual e reprodutiva, segundo os domínios; e verificou-se sua contribuição para o escore geral em saúde sexual e reprodutiva (Friedman), participação relativa (Dunn) e correlação (Spearman). Participaram 2.735 serviços, localizados em 586 municípios (distribuídos nos 17 departamentos regionais de saúde paulistas), dos quais 70,6% municípios com menos de 100.000 habitantes. A média geral do desempenho desses serviços para saúde sexual e reprodutiva é 56,8%. As ações são caracterizadas por: pré-natal com início e exames adequados, melhor organização para puerpério imediato do que tardio, e planejamento reprodutivo seletivo para alguns contraceptivos; prevenção baseada em proteção específica, limites na prevenção da sífilis congênita, no tratamento de doen

  14. Photocatalytic oxidation of aromatic amines using MnO2@g ...

    Science.gov (United States)

    An efficient and direct oxidation of aromatic amines to aromatic azo-compounds has been achieved using a MnO2@g-C3N4 catalyst under visible light as a source of energy at room temperature Prepared for submission to the journal, Advanced Materials Letters.

  15. Surface topography of immunoglobulin molecules. I. Accessibility of aromatic chromophores of rabbit IgG.

    Science.gov (United States)

    Białkowska, H; Morawiecki, A

    1978-01-01

    Non-ionic detergent, Tween-20, was used in solvent perturbation studies of accessibility of aromatic amino acid residues in rabbit IgG molecules. It has been found that surface aromatic residues are localized in cervices inaccessible to perturbant molecules larger than ca. 10 A in diameter.

  16. Bonding, aromaticity and reactivity patterns in some all-metal and ...

    Indian Academy of Sciences (India)

    Administrator

    The concept of aromaticity/antiaromaticity in chemical systems has become a popular classroom topic and the (4n + ... has opened a new vista of further work on the topic of all-metal aromaticity and since then this seminal .... is negative in some cases reflecting their disliking in accepting further electrons. From table S3 it be-.

  17. Ru(II)-catalyzed intermolecular ortho-C-H amidation of aromatic ketones with sulfonyl azides.

    Science.gov (United States)

    Bhanuchandra, M; Yadav, M Ramu; Rit, Raja K; Rao Kuram, Malleswara; Sahoo, Akhila K

    2013-06-07

    Ru(II)-catalyzed intermolecular ortho-C-H amidation of weakly coordinating aromatic ketones with sulfonyl azides is reported. The developed reaction protocol can be extended to various substituted aromatic ketones to afford a wide range of desired C-N bond formation products in good yields.

  18. 40 CFR Table 2c to Subpart E of... - Reactivity Factors for Aromatic Hydrocarbon Solvent Mixtures

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 5 2010-07-01 2010-07-01 false Reactivity Factors for Aromatic Hydrocarbon Solvent Mixtures 2C Table 2C to Subpart E of Part 59 Protection of Environment ENVIRONMENTAL... Hydrocarbon Solvent Mixtures Bin Boiling range (degrees F) Criteria Reactivityfactor 21 280-290 Aromatic...

  19. Using Molecular Modeling to Understand Some of the More Subtle Aspects of Aromaticity and Antiaromaticity

    Science.gov (United States)

    Box, Vernon G. S.

    2011-01-01

    pi-Electron delocalization exerts one of the most significant structure or energy influences in organic chemistry. Apart from determining the shapes of alkenes and alkynes, the planarity of aromatic molecules is a hallmark of pi-electron delocalization. Huckel's rules for aromaticity are easily applied in the teaching of undergraduates, but…

  20. Metal-free hydration of aromatic haloalkynes to α-halomethyl ketones

    KAUST Repository

    Ye, Min

    2016-10-01

    A highly regioselective and efficient metal-free hydration of aromatic haloalkynes to alpha-halomethyl ketones using cheap tetrafluoroboric acid as catalyst is described. The protocol is conducted under convenient conditions and affords products in good to excellent yields, with broad substrate scope, including a variety of aromatic alkynyl chlorides, alkynyl bromides, and alkynyl iodides. (C) 2016 Elsevier Ltd. All rights reserved.

  1. Synthesis of condensed phases containing polycyclic aromatic hydrocarbons fullerenes and nanotubes

    Science.gov (United States)

    Reilly, Peter T. A.

    2004-10-19

    The invention relates to methods for producing polycyclic aromatic hydrocarbons, fullerenes, and nanotubes, comprising: a. heating at least one carbon-containing material to form a condensed phase comprising at least one polycyclic aromatic hydrocarbon; b. collecting at least some of the condensed phase; c. reacting the condensed phase to form fullerenes and/or nanotubes.

  2. Photocatalytic oxidation of aromatic amines using MnO2@g-C3N4

    Data.gov (United States)

    U.S. Environmental Protection Agency — An efficient and direct oxidation of aromatic amines to aromatic azo-compounds has been achieved using a MnO2@g-C3N4 catalyst under visible light as a source of...

  3. Re/HZSM-5: a new catalyst for ethane aromatization with improved stability

    DEFF Research Database (Denmark)

    Krogh, Anne; Hansen, Thomas W.; Christensen, Claus Hviid

    2003-01-01

    Rhenium-impregnated HZSM-5 is found to be a promising catalyst for ethane aromatization. The Re–HZSM-5 catalyst deactivates significantly slower than well-known ethane aromatization Zn–HZSM-5 catalyst. Product selectivities for the two catalysts are similar, indicating that the shape selectivity...

  4. A Multistep Synthesis Incorporating a Green Bromination of an Aromatic Ring

    Science.gov (United States)

    Cardinal, Pascal; Greer, Brandon; Luong, Horace; Tyagunova, Yevgeniya

    2012-01-01

    Electrophilic aromatic substitution is a fundamental topic taught in the undergraduate organic chemistry curriculum. A multistep synthesis that includes a safer and greener method for the bromination of an aromatic ring than traditional bromination methods is described. This experiment is multifaceted and can be used to teach students about…

  5. Acute and chronic aquatic toxicity of aromatic extracts. Summary of relevant test data

    Energy Technology Data Exchange (ETDEWEB)

    Comber, M.I.H.; Den Haan, K.; Djemel, N.; Eadsforth, C.V.; King, D.; Parkerton, T.; Leon Paumen, M.; Dmytrasz, B.; Del Castillo, F.

    2013-09-15

    This report describes the experimental procedures and the results obtained in acute and chronic ecotoxicity tests on several aromatic extracts samples. The samples were tested for toxicity to the rainbow trout (Oncorhynchus mykiss), the crustacean zooplankter, Daphnia magna and the algae, Selenastrum capricornutum using water accommodated fractions. These results assist in determining the environmental hazard posed by aromatic extracts.

  6. Atmospheric behaviors of particulate-bound polycyclic aromatic hydrocarbons and nitropolycyclic aromatic hydrocarbons in Beijing, China from 2004 to 2010

    Science.gov (United States)

    Tang, Ning; Suzuki, Genki; Morisaki, Hiroshi; Tokuda, Takahiro; Yang, Xiaoyang; Zhao, Lixia; Lin, Jinming; Kameda, Takayuki; Toriba, Akira; Hayakawa, Kazuichi

    2017-03-01

    Airborne particulates were collected at an urban site (site 1) from 2004 to 2010 and at a suburban site (site 2) in 2010 in Beijing. Nine polycyclic aromatic hydrocarbons (PAHs) and five nitropolycyclic aromatic hydrocarbons (NPAHs) in the airborne particulates were determined by HPLC with fluorescence and chemiluminescence detection, respectively. The concentrations of PAHs and NPAHs were higher in heating season than in non-heating season at the two sites. Both the concentrations of PAHs and NPAHs decreased in the non-heating season but only the concentrations of NPAHs decreased in heating season at site 1, from 2004 to 2010. These findings suggest that source control measures implemented by the city of Beijing helped to reduce air pollution in Beijing. The concentrations of PAHs increased at site 1 in 2010, possibly because of the transport of emissions from windward other areas, such as Shanxi province. Several diagnostic ratios of PAHs and NPAHs showed that the different sources contributed to Beijing's air pollution, although coal combustion was the main source in the heating season and vehicle emission was the main source in the non-heating season. An analysis of physical parameters at Beijing showed that high wind speed can remove atmospheric PAHs and NPAHs in the heating season and that high relative humidity can remove them in the non-heating season.

  7. Efficient and Selective Reduction of Aromatic Nitro Compounds to Aromatic Amines by NbCl{sub 5}/Indium System

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Byung Woo; Kim, Duckil; Kim, Hyung Min; Kang, Sung Ho [Korea Univ., Seoul (Korea, Republic of)

    2012-09-15

    Aromatic amines find applicability in diverse fields including dyes, pharmaceuticals, agrochemicals, and photographic materials. To date, there are a variety of methods, which can be used to convert aromatic nitro compounds to their corresponding amines. Some of them include Cp{sub 2}TiCl{sub 2}/In, Al/NH{sub 4}Cl, (NH{sub 4}){sub 2}SO{sub 4}/NaBH{sub 4}, NiCl{sub 2}6H{sub 2}O/In, HI, Sm/I{sub 2}, In/NH{sub 4}Cl, B{sub 4}H{sub 10}/Pd/C, Co{sub 2}(CO){sub 8}/H{sub 2}O and In/HCl. However, most methods still lack the desired chemo-selectivity when other reducible functional groups are present in the nitroarene and often require long reaction times, or harsh reaction conditions. Consequently, efficient and selective methods for the reduction of aromatic nitro compounds continue to be developed. It has been reported that NbCl{sub 5}/Zn system is used as a reagent for reducing sulfoxides, epoxides, and amine N-oxides.12 Because of the close resemblance of indium to zinc in several respects, including first ionization potential, we considered that NbCl{sub 5}/In system can be an efficient reducing agent for the conversion of aromatic nitro compounds to the corresponding amines. Recently, indium metal has attracted much attention for its unique properties such as low toxicity and high stability in water and air compared with other metals. In continuation of our interest in exploring the utility of metal-metal salt system in organic synthesis, we would like to report an efficient and chemo-selective method for the reduction of various aromatic nitro compounds to the corresponding amines by treatment with NbCl{sub 5}/In system (eq. 1). The new reduction system was generated by the addition of indium powder to a stirred solution of niobium(V) chloride in THF under sonication. The generation of low-valent niobium species was examined at room temperature with an excess of indium metal. The observations suggest that this procedure can be applied for the chemo

  8. Production of alkyl-aromatics from light oxygenates over zeolite catalysts for bio-oil refining

    Science.gov (United States)

    Hoang, Trung Q.

    Upgrading of light oxygenates derived from biomass conversion, such as propanal and glycerol, to more valuable aromatics for biofuels has been demonstrated on zeolite catalysts. Aromatics with a high ratio of C 9/(C8+C7) and little benzene are produced at much higher yield from oxygenates than from olefins at mild conditions over HZSM-5. It is proposed that C9 aromatics are predominantly produced via acid-catalyzed aldol condensation. This reaction pathway is different from the pathway of propylene and other hydrocarbon aromatization that occurs via a hydrocarbon pool at more severe conditions with major aromatic products C6 and C7. In fact, investigation on the effect of crystallite size HZSM-5 has shown a higher ratio of C9/(C8+C 7) aromatics on small crystallite. This is due to faster removal of products from the shorter diffusion path length. As a result, a longer catalyst lifetime, less isomerization, and less cracking were observed on small crystallites. Beside crystallite size, pore geometry of zeolites was also found to significantly affect aromatic production for both conversion of propanal and glycerol. It is shown that the structure of the HZSM-22, with a one-dimensional and narrower channel system, restricts the formation of aromatics. In contrast, a higher yield of aromatic products is observed over HZSM-5 with its three-dimensional channel system. By increasing channel dimension and connectivity of the channels, increasing catalyst activity was also observed due to more accessible acid sites. It was also found that glycerol is highly active for dehydration on zeolites to produce high yields of acrolein (propenal), a high value chemical. To maximize aromatics from glycerol conversion, HZSM-5 and HY were found to be effective. A two-bed reactor of Pd/ZnO and HZSM-5 was used to first deoxygenate/hydrogenate glycerol over Pd/ZnO to intermediate oxygenates that can further aromatize on HZSM-5. The end results are very promising with significant improvement

  9. THE EFFECTS OF EQUIVALENCE RATIO ON THE FORMATION OF POLYCYCLIC AROMATIC HYDROCARBONS AND SOOT IN PREMIXED ETHANE FLAMES. (R825412)

    Science.gov (United States)

    AbstractThe formation of polycyclic aromatic hydrocarbons (PAH) and soot has been investigated in atmospheric-pressure, laminar, ethane/oxygen/argon premixed flames as a function of mixture equivalence ratio. Mole fraction profiles of major products, trace aromatics, ...

  10. Composition of volatile aromatic compounds and minerals of tarhana enriched with cherry laurel (Laurocerasus officinalis).

    Science.gov (United States)

    Temiz, Hasan; Tarakçı, Zekai

    2017-03-01

    Different concentrations of cherry laurel pulp (0, 5, 10, 15 and 20%) were used to produce tarhana samples. Volatile aromatic compounds and minor mineral content were investigated. Volatile aromatic compounds were analyzed by using GC-MS with SPME fiber and minor mineral values were evaluated with inductively coupled plasma optical emission spectrometer. The statistical analysis showed that addition of pulp affected volatile aromatic compounds and minor mineral content significantly. Thirty five volatile aromatic compounds were found in tarhana samples. The octanoic acid from acids, benzaldehyde (CAS) phenylmethanal from aldehydes, 6-methyl-5-hepten-2-one from ketones, octadecane (CAS) n -octadecane form terpenes, ethyl caprylate from esters and benzenemethanol (CAS) benzyl alcohol from alcohols had the highest percentage of volatile aromatic compounds. Tarhana samples were rich source of Mn, Cu and Fe content.

  11. Dielectric and magnetic properties, and electronic structure of multiferroic perovskite PbFe.sub.0.5./sub.Ta.sub.0.5./sub.O.sub.3./sub. and incipient ferroelectric pyrochlore Pb.sub.2./sub.Fe.sub.0.34./sub.Ta.sub.1.84./sub.O.sub.7.11./sub. single crystals and ceramics

    Czech Academy of Sciences Publication Activity Database

    Kania, A.; Miga, S.; Talik, E.; Gruszka, I.; Szubka, M.; Savinov, Maxim; Prokleška, J.; Kamba, Stanislav

    2016-01-01

    Roč. 36, č. 14 (2016), s. 3369-3381 ISSN 0955-2219 R&D Projects: GA ČR GA15-08389S Institutional support: RVO:68378271 Keywords : lead iron tantalate * perovskite multiferroic * pyrochlore * incipient ferroelectric * X-ray photoelectron spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.411, year: 2016

  12. Radiochemical Ageing of Aromatic Polymers PEEK, PSU and Kapton registered

    International Nuclear Information System (INIS)

    Richaud, E.; Audouin, L.; Colin, X.; Verdu, J.; Monchy-Leroy, C.

    2010-01-01

    This article deals with degradation mechanism of three aromatic polymers submitted to γ-rays in air at 60 deg. C. T g measurements and GPC results indicated that thin samples (thickness lower than 200 μm) undergo mostly chain scission whereas sol gel analysis and rheometric measurements showed that thicker ones undergo mainly crosslinking. Both results are explained by oxygen diffusion control of oxidation resulting in the formation of a superficial oxidized layer experimentally observed by μATR InfraRed in which oxidative processes orientate rather to chain scission than crosslinking. Experimental results also allowed discussing relative oxidative stability, sensitivity of T g to chain scission concentration, and crosslinking mechanism (Y or H).

  13. Polycyclic aromatic hydrocarbons' formation and occurrence in processed food.

    Science.gov (United States)

    Singh, Lochan; Varshney, Jay G; Agarwal, Tripti

    2016-05-15

    Polycyclic aromatic hydrocarbons (PAHs) emerged as an important contaminant group in a gamut of processed food groups like dairy, nuts, herbs, beverages, meat products etc. Different cooking processes and processing techniques like roasting, barbecuing, grilling, smoking, heating, drying, baking, ohmic-infrared cooking etc. contribute towards its formation. The level of PAHs depends on factors like distance from heat source, fuel used, level of processing, cooking durations and methods, whereas processes like reuse, conching, concentration, crushing and storage enhance the amount of PAHs in some food items. This review paper provides insight into the impact of dietary intake of PAHs, its levels and formation mechanism in processed food items and possible interventions for prevention and reduction of the PAHs contamination. The gaps and future prospects have also been assessed. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. X-ray excited optical luminescence of polynuclear aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Oestreich, G.J.

    1979-05-01

    X-ray excited optical luminescence (XEOL) coupled with time resolved spectroscopy was employed to analyze polynuclear aromatic hydrocarbons (PAH) in n-alkane solvents at 10 K. A pulsed XEOL system which was designed around minicomputer control of a medical x-ray unit was developed. Computer software which generated variable width x-ray pulses, monitored timing reference pulses, controlled data acquisition, and analyzed data was written. Phosphorescence decay constants of several PAHs were determined. Synthetic mixtures of zone refined PAHs were prepared and time resolved with the pulsed XEOL technique. Analytical results obtained from the five component mixtures of PAHs at the part per million level were tabulated. Systematic improvements and further development of the pulsed XEOL method were considered.

  15. Transport of Polycyclic Aromatic Hydrocarbons in Unsaturated Porous Media

    Science.gov (United States)

    Chahal, Maninder; Flury, Markus

    2016-04-01

    Polycyclic aromatic hydrocarbons (PAHs) are complex organic molecules containing 2 or more fused benzene rings. Being hydrophobic and non-polar, PAHs tend to partition to the organic matter in the soil from bulk aqueous phase. Though transport of these contaminants has been well studied in saturated environment, interactive mechanisms of these fluorescent compounds in unsaturated (identified by presence of air-water interface) porous media is still not well understood. We studied is the transport of fluoranthene in unsaturated porous media as facilitated by moving air-water interfaces. Confocal microscopy was used to visualize the interactions of fluoranthene particles in a glass channel packed with quartz glass beads. The packed glass channel was used to mimic a porous media and effects of an advancing and receding capillary fringe on the detachment of fluoranthene.

  16. Biotransformation of polycyclic aromatic hydrocarbons in marine polychaetes

    DEFF Research Database (Denmark)

    Jørgensen, Anne; Giessing, Anders; Rasmussen, Lene Juel

    2008-01-01

    Deposit-feeding polychaetes constitute the dominant macrofauna in marine environments that tend to be depositional centers for organic matter and contaminants. Polychaetes are known to accumulate polycyclic aromatic hydrocarbons (PAHs) from both particulate and dissolved phases but less is known...... about the mechanisms underlying elimination of accumulated PAHs. An important pathway of elimination is through biotransformation which results in increased aqueous solubility of the otherwise hydrophobic PAHs. Biotransformation in marine polychaetes proceeds in a two phased process similar to those...... well studied in vertebrates, phase I enzymes belonging to the Cytochrome P450 (CYP) enzyme family, along with a few phase II enzymes have been identified in marine polychaetes. In this review we aim at highlighting advances in the mechanistic understanding of PAH biotransformation in marine polychaetes...

  17. Potential antisecretory antidiarrheals. 1. Alpha 2-adrenergic aromatic aminoguanidine hydrazones.

    Science.gov (United States)

    Pitzele, B S; Moormann, A E; Gullikson, G W; Albin, D; Bianchi, R G; Palicharla, P; Sanguinetti, E L; Walters, D E

    1988-01-01

    Guanabenz, a centrally acting antihypertensive agent, has been shown to have intestinal antisecretory properties. A series of aromatic aminoguanidine hydrazones was made in an effort to separate the antisecretory and cardiovascular activities. Benzaldehyde, naphthaldehyde, and tetralone derivatives were synthesized. The compounds were evaluated in the cholera toxin treated ligated jejunum of the rat and in the Ussing chamber using a rabbit ileum preparation. A number of compounds, including members of each structural class, were active upon subcutaneous administration in the rat. Active compounds were determined to be alpha 2-adrenergic agonists by yohimbine reversals of their Ussing chamber activities. The compound displaying the best separation of activities was the aminoguanidine hydrazone of 2,6-dimethyl-4-hydroxybenzaldehyde (20).

  18. Radioluminescence of organic compounds: specific luminescence of condensed aromatic scintillators

    International Nuclear Information System (INIS)

    Lopes da Silva, J.

    1978-01-01

    The influence of the nature of ionizing particles on the radioluminescence yield of aromatic scintillators is studied. Both prompt and delayed scintillation components are considered. An expression giving the specific luminescence dS/dx as a function of the charge number z and of the incident particle specific energy loss have been derived, following a track model published before, that is consistent with recent conclusions about the nature, evolution and distribution of the primary excitations created by an ionizing particle in the organic scintillator. The good agreement between the theoretical curves derived in this paper and the experimental ones previously reported provided us with a means of evaluating the different parameters included in the proposed expressions. The numerical values of these parameters included in the proposed expressions. The numerical values of these parameters agree with those of other authors and are theoretically discussed and justified [fr

  19. Selective production of aromatics from alkylfurans over solid acid catalysts

    DEFF Research Database (Denmark)

    Wang, Dong; Dumesic, James A.; Osmundsen, Christian Mårup

    2013-01-01

    Solid acid catalysts were studied at temperatures near 523K for the production of benzene, toluene, and p-xylene by the reaction of ethylene with furan, 2-methylfuran, and 2,5-dimethylfuran, respectively, through the combination of cycloaddition and dehydrative aromatization reactions. Catalysts...... for this reaction, because amorphous solid acids and homogeneous Brønsted acids demonstrate significant activity for p-xylene production. The production of p-xylene from 2,5-dimethylfuran proceeded at higher rates compared with the production of toluene and benzene from 2-methylfuran and furan, respectively. Both...... to deactivation by carbon deposition than do microporous materials. Results from Raman spectroscopy and the trend of turnover frequency with varying tungsten surface densities for a series of WOx-ZrO2 catalysts are consistent with previous investigations of other acid-catalyzed reactions; this suggests...

  20. Biosurfactant-enhanced bioremediation of polycyclic aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Cameotra, S.S.; Bollag, J.M. [Penn State University, University Park, PA (USA). Soil Biochemical Lab.

    2003-07-01

    Biosurfactants are surface-active compounds synthesized by it wide variety of micro-organisms. They are molecules that have both hydrophobic and hydrophilic domains and are capable of lowering the surface tension and the interfacial tension of the growth medium. Biosurfactants possess different chemical structures - lipopeptides, glycolipids, neutral lipids, and fatty acids. They are nontoxic biomolecules that are biodegradable. Biosurfactants also exhibit strong emulsification of hydrophobic compounds and form stable emulsions. Polycyclic aromatic hydrocarbons (PAHs) can be toxic, mutagenic, and carcinogenic compounds that pollute the environment. They are released to the environment its a result of spillage of oil and byproducts of coal treatment processes. The low water solubility of PAHs limits their availability to microorganisms, which is a potential problem for bioremediation of PAH-contaminated sites. Microbially produced surfactants enhance the bioavailability of these hydrophobic compounds for bioremediation. Therefore, biosurfactant-enhanced solubility of PAHs has potential applications in bioremediation.