Sample records for benzene experimental study

  1. Chapter 13 Theoretical and Experimental Studies of the Gas-Phase Cl-Atom Initiated Reactions of Benzene and Toluene (United States)

    Ryzhkov, A.; Ariya, P. A.; Raofie, F.; Niki, H.; Harris, G. W.

    The reactions of benzene (Bz) and toluene (PhMe) with chlorine atoms in the gas phase have been studied using both theoretical and experimental techniques. Energy and geometry of reaction complexes and transition states were calculated in the Cl-atom initiated reaction of benzene and toluene using modern hybrid functional PBE0 method with the aug-pc1 basis set with an additional CCSD(T)/aug-CC-pVDZ energy single point calculation. Three stationary structures have been found for the Bz...Cl complex: hexahapto-complex, [pi]-complex and [sigma]-complex. The first one is a transition state between two opposite [pi]-complexes. PhMe...Cl has additional structures due to ipso-, ortho-, meta- and para-isomerization. The stability of all calculated complexes was determined and compared. Two reaction pathways for benzene and toluene with a Cl atom were evaluated: (a) the hydrogen abstraction of benzene and toluene by Cl atom, which is seemingly barrierless and endothermic, and (b) the hydrogen substitution reaction that in contrast has a relatively high energy of activation. Rate coefficients for these same reactions were measured using ethane, n-butane, and chloro-, dichloro- and trichloromethane, as reference compounds, with gas chromatography equipped with mass detection spectrometry and flame ionization detection (GC-MSD and GC-FID). The reaction rates were estimated as (5.57±0.15)×10-11 and for benzene and toluene, respectively. Chlorinated products of the reactions were analyzed by GS-MS. Chlorobenzene was the only identified product between a reaction of benzene and the Cl atom. The major products of the PhMe + Cl reaction were chloromethylbenzene with ortho- and para-chlorotoluenes.

  2. Experimental studies on benzene carcinogenicity at the Bologna Institute of Oncology: current results and ongoing research. (United States)

    Maltoni, C; Conti, B; Cotti, G; Belpoggi, F


    In 1977 Maltoni and Scarnato were the first to demonstrate that benzene is an experimental carcinogen in rats. With that and other experiments, Maltoni et al have shown that benzene administered by ingestion (stomach tube) or inhalation is a multipotential carcinogen in rats (of two different strains) and mice and produces a variety of tumors, namely: Zymbal gland carcinomas, oral and nasal cavity carcinomas, skin carcinomas, acanthomas, dysplasias and carcinomas of forestomach, mammary malignant tumors, hepatomas, liver angiosarcomas, hemolymphoreticular neoplasias, and pulmonary tumors. The incidence of Zymbal gland carcinomas and carcinomas of the oral and nasal cavities is affected by the length of treatment by inhalation and by the age of animals. However, the available epidemiological and experimental data at present do not provide precise information on the risk of doses around or below 10 ppm. Long-term carcinogenicity bioassays at 50, 25, 10, 5 and 1 ppm may be helpful for scientific risk assessment. In addition, these experiments have shown that toluene, xylene, and ethylbenzene, at high concentrations, cause an increase in the number of total malignant tumors.

  3. Fullerene-Benzene purple and yellow clusters: Theoretical and experimental studies (United States)

    Lundgren, Megan P.; Khan, Sakiba; Baytak, Aysegul K.; Khan, Arshad


    Fullerene (FR, C60) gives a purple colored solution almost instantly when benzene is added to it. Interestingly, this purple solution turns yellow in about 7 weeks and remains yellow afterwards. The concentration of the purple complex increases with temperature indicating its formation kinetically favored, which transforms into a more stable yellow complex very slowly with time. The geometry optimization by density functional theory (DFT) followed by spectra (TD-DFT method) calculations suggest that the purple and yellow complexes are due to clusters of six benzene molecules arranged vertically and horizontally respectively around the FR molecule.

  4. Dynamics in molecular and molecular-ionic crystals: a combined experimental and molecular simulation study of reorientational motions in benzene, pyridinium iodide, and pyridinium nitrate. (United States)

    Pajzderska, A; Gonzalez, M A; Wąsicki, J


    Molecular dynamics (MD) simulations for crystalline benzene (C(6)H(6)), pyridinium iodide [C(5)NH(6)](+)I(-), and pyridinium nitrate [C(5)NH(6)](+)NO(3)(-) have been performed as a function of temperature and pressure. Despite the similar shape of the benzene molecule and the pyridinium cation, the experimental and simulated data have showed clear differences in their dynamics. Therefore, the rotational dynamics have been explored in detail by comparing thoroughly the existing experimental results together with new quasielastic neutron scattering (QENS) data obtained for (PyH)NO(3) and molecular dynamics simulations. The correlation times, activation energy, geometry of motion of benzene molecule and pyridinium cation, isothermal compressibility, and activation volume obtained from the simulations are compared with the experimental results obtained by nuclear magnetic resonance and QENS methods. MD simulations have also revealed that reorientation of the pyridinium cation in pyridinium nitrate between two inequivalent positions is strongly affected by the hydrogen bond N-H···O between the cation and the anion and the influence of temperature on strength of the hydrogen bond is much more important than that of the pressure.

  5. A Quantum Monte Carlo Study of mono(benzene)TM and bis(benzene)TM Systems

    CERN Document Server

    Bennett, M Chandler; Mitas, Lubos


    We present a study of mono(benzene)TM and bis(benzene)TM systems, where TM={Mo,W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals for the determinantal part of each trial wave function were generated from several types of DFT in order to optimize for fixed-node errors. We estimate and compare the size of the fixed-node errors for both the Mo and W systems with regard to the electron density and degree of localization in these systems. For the W systems we provide benchmarking results of the binding energies, given that experimental data is not available.

  6. A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems (United States)

    Bennett, M. Chandler; Kulahlioglu, A. H.; Mitas, L.


    We present a study of mono(benzene) TM and bis(benzene) TM systems, where TM = {Mo, W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals for the determinantal part of each trial wave function were generated from several types of DFT functionals in order to optimize for fixed-node errors. We estimate and compare the size of the fixed-node errors for both the Mo and W systems with regard to the electron density and degree of localization in these systems. For the W systems we provide benchmarking results of the binding energies, given that experimental data is not available.

  7. Experimental study and kinetic modeling of the thermal degradation of aromatic volatile organic compounds (benzene, toluene and xylene-para) in methane flames; Etude experimentale et modelisation cinetique de la degradation thermique des composes organiques volatils aromatiques benzenes, toluene et para-xylene dans des flammes de methane

    Energy Technology Data Exchange (ETDEWEB)

    Dupont, L.


    This study treats of the thermal degradation of a family of aromatic volatile organic compounds (VOCs) in laminar premixed methane flames at low pressure. The experimental influence of benzene, toluene and xylene-para on the structure of a reference methane flame has been studied. The molar fraction profiles of the stable and reactive, aliphatic, aromatic and cyclic species have been established by the coupling of the molecular beam sampling/mass spectroscopy technique with the gas chromatography/mass spectroscopy technique. Temperature profiles have been measured using a covered thermocouple. A detailed kinetic mechanism of oxidation of these compounds in flame conditions has been developed. Different available sub-mechanisms have been used as references: the GDF-Kin 1.0 model for the oxidation of methane and the models of Tan and Franck (1996) and of Lindstedt and Maurice (1996) in the case of benzene and toluene. In the case of para-xylene, a model has been developed because no mechanisms was available in the literature. These different mechanisms have been refined, completed or adjusted by comparing the experimental results with those obtained by kinetic modeling. The complete kinetic mechanism, comprising 156 chemical species involved in 1072 reactions allows to reproduce all the experimental observations in a satisfactory manner. The kinetic analysis of reactions velocity has permitted to determine oxidation kinetic schemes for benzene, toluene, xylene-para and for the cyclopentadienyl radical, main species at the origin of the rupture of the aromatic cycle. Reactions of recombination with the methyl radicals formed during methane oxidation, of the different aromatic or aliphatic radicals created during the oxidation of aromatics, play an important role and lead to the formation of several aromatic pollutants (ethyl-benzene for instance) or aliphatic pollutants (butadiene or penta-diene for instance) in flames. (J.S.)

  8. Experimental and theoretical studies on the electronic properties of vanadium-benzene sandwich cluster anions, V(n)Bz(n+1)- (n = 1-5). (United States)

    Masubuchi, Tsugunosuke; Ohi, Katsuya; Iwasa, Takeshi; Nakajima, Atsushi


    Vanadium-benzene cluster anions, V(n)Bz(n+1)(-) (Bz = C(6)H(6)) were generated by laser ablation and supersonic jet methods, and studied using photoelectron spectroscopy. The density functional theory was employed to compute their geometric and electronic structures. It is concluded that the V(n)Bz(n+1)(-) anions exhibit multiple-decker sandwich structures similar to their corresponding neutrals, and the adiabatic electron affinity increases with the cluster size. Our computation shows that the excess electron of the anion occupies the d orbitals of the vanadium atoms and that it is delocalized one-dimensionally. Furthermore, a very large HOMO-LUMO gap difference between majority and minority spin orbitals is observed for both the neutrals and the anions, and the V(n)Bz(n+1)(0∕-) clusters are found to be completely spin-polarized. These facts confirm the possibility of using V(n)Bz(n+1) clusters as spin filters.

  9. [Benzene in soft drinks: a study in Florence (Italy)]. (United States)

    Bonaccorsi, Guglielmo; Perico, Andrea; Colzi, Alessio; Bavazzano, Paolo; Di Giusto, Maurizio; Lamberti, Ilaria; Martino, Gianrocco; Puggelli, Francesco; Lorini, Chiara


    The aim of this study was to determine the amount of benzene present in soft drinks sold in Florence (Italy). We analyzed 28 different types of soft drinks, by measuring concentrations of benzoic acid, sorbic acid, ascorbic acid (using high performance liquid chromatography with UV detection) and benzene (using gas chromatography and mass spectrometry). Data was analysed by using SPSS 18.0.Traces of benzene were detected in all analyzed beverages, with a mean concentration of 0.45 µg/L (range: 0.15-2.36 µg/L). Statistically significant differences in mean benzene concentrations were found between beverages according to the type of additive indicated on the drink label, with higher concentrations found in beverages containing both ascorbic acid and sodium benzoate. Two citrus fruit-based drinks were found to have benzene levels above the European limit for benzene in drinking water of 1 µg /L. Sodium benzoate and ascorbic acid were also detected in the two drinks.In conclusion, not all soft drink producers have taken steps to eliminate benzoic acid from their soft drinks and thereby reduce the risk of formation of benzene, as recommended by the European Commission. Furthermore, the presence of benzene in trace amounts in all beverages suggests that migration of constituents of plastic packaging materials or air-borne contamination may be occurring.

  10. Spectroscopic studies of cryogenic fluids: Benzene in argon and helium (United States)

    Nowak, R.; Bernstein, E. R.


    Energy shifts and bandwidths of the 610 vibronic feature of the 1B2u←1A1g optical absorption spectrum of benzene dissolved in supercritical argon and helium, and in liquid argon are reported as a function of pressure, temperature, and density. Benzene/Ar solutions display red shifts of the 610 transition with increasing density but the dependence is found to be nonlinear at high densities. Benzene/He solutions evidence blue shifts of the 610 transition as a function of increasing density which also becomes nonlinear at high densities. Only small spectral shifts are recorded if the density is kept constant and pressure and temperature are varied simultaneously. In addition, a small density independent temperature effect on the transition energy shift is identified. Experimental results are compared to dielectric (Onsager-Böttcher and Wertheim) and quantum statistical mechanical (Schweizer-Chandler) theories of solvent effects on solute absorption energy. Reasonably good agreement between experiment and theory is found only for the benzene/Ar system at relatively low densities. The theory fails to predict energy shifts for both the benzene/He and high density benzene/Ar systems. This result is different from the findings for the benzene/N2 and benzene/C3H8 solutions and can be interpreted qualitatively in terms of competition between dispersive attractive and repulsive interactions as a function of density. The failure of the theory to describe these transition energy shifts is attributed to the omission of explicit repulsive interactions terms in the theoretical models employed.

  11. Spectroscopic studies of cryogenic fluids: Benzene in nitrogen (United States)

    Nowak, R.; Bernstein, E. R.


    Energy shifts and bandwidths for the 1B2u←1A1g optical absorption of benzene in supercritical nitrogen are presented as a function of pressure, temperature, and density. The pressure and density dependence of energy shifts of room temperature emission of benzene in nitrogen fluid is also reported. Both absorption and emission spectra exhibit shifts to lower energy as a function of density, whereas almost no spectral shifts are observed if the density is kept constant and temperature and pressure varied simultaneously. Thus, density is the fundamental microscopic parameter for energy shifts of optical transitions in supercritical nitrogen. This result is analogous to the findings for the liquid benzene/propane system and can be interpreted qualitatively in terms of changes occurring in the intermolecular potential; however, in the benzene/supercritical nitrogen system an additional small density independent temperature effect on the transition energy has been identified. Experimental results are compared to dielectric (Onsager-Böttcher and Wertheim) and microscopic quantum statistical mechanical (Schweizer-Chandler) theories of solvent effects on solute electronic spectra. Reasonably good agreement between experiment and theory is found. The results demonstrate that liquid state theory can be used to describe the supercritical nitrogen fluid.

  12. Spectroscopic studies of cryogenic fluids: Benzene in propane (United States)

    Nowak, R.; Bernstein, E. R.


    Energy shifts and bandwidths for the 1B2u↔1A1g optical absorption and emission transitions of benzene dissolved in propane are presented as a function of pressure, temperature, and density. Both absorption and emission spectra exhibit shifts to lower energy as a function of density, whereas no shifts are observed if density is kept constant and temperature and pressure are varied simultaneously. Density is thus the fundamental microscopic parameter for energy shifts of optical transitions. The emission half-width is a linear function of both temperature and pressure but the absorption half-width is dependent only upon pressure. These results are interpreted qualitatively in terms of changes occurring in the intermolecular potentials of the ground and excited states. Both changes in shape of and separation between the ground and excited state potentials are considered as a function of density. Classical dielectric (Onsager-Böttcher), microscopic dielectric (Wertheim) and microscopic quantum statistical mechanical (Schweizer-Chandler) theories of solvent effects on solute electronic spectra are compared with the experimental results. Calculations suggest limited applicability of dielectric theories but good agreement between experiment and microscopic theory. The results demonstrate the usefulness of cryogenic solutions for high pressure, low temperature spectroscopic studies of liquids.

  13. Theoretical study of the adsorption of benzene on coinage metals

    Directory of Open Access Journals (Sweden)

    Werner Reckien


    Full Text Available The adsorption of benzene on the M(111, M(100 and M(110 surfaces of the coinage metals copper (M = Cu, silver (M = Ag and gold (M = Au is studied on the basis of density functional theory (DFT calculations with an empirical dispersion correction (D3. Variants of the Perdew–Burke–Ernzerhof functionals (PBE, RPBE and RevPBE in combination with different versions of the dispersion correction (D3 and D3(BJ are compared. PBE-D3, PBE-D3(BJ and RPBE-D3 give similar results which exhibit a good agreement with experimental data. RevPBE-D3 and RevPBE-D3(BJ tend to overestimate adsorption energies. The inclusion of three-center terms (PBE-D3(ABC leads to a slightly better agreement with the experiment in most cases. Vertical adsorbate–substrate distances are calculated and compared to previous theoretical results. The observed trends for the surfaces and metals are consistent with the calculated adsorption energies.

  14. The use of S-phenylmercapturic acid as a biomarker in molecular epidemiology studies of benzene. (United States)

    Farmer, Peter B; Kaur, Balvinder; Roach, Jonathan; Levy, Len; Consonni, Dario; Bertazzi, Pietro A; Pesatori, Angela; Fustinoni, Silvia; Buratti, Marina; Bonzini, Matteo; Colombi, Antonio; Popov, Todor; Cavallo, Domenico; Desideri, Arianna; Valerio, Federico; Pala, Mauro; Bolognesi, Claudia; Merlo, Franco


    S-Phenylmercapturic acid (S-PMA), is a urinary metabolite of benzene, thought to be derived from the condensation product of benzene oxide with glutathione. S-PMA may be determined by GC, HPLC (UV or fluorescence detection), GC-MS, LC-MS/MS or immunoassays. The limit of sensitivities of most of these techniques is 1 microg/l urine or below. It has been suggested that S-PMA may have value as a biomarker for low level human exposure to benzene, in view of the facts that urinary excretion of S-PMA has been found to be related to airborne benzene in occupationally exposed workers, and that only low background levels of S-PMA have been found in control subjects. We have evaluated the use of S-PMA as a biomarker, using a commercially available analytical service, in a multicentre European study of populations exposed to varying levels of benzene, in Italy (Milan, Genoa) and in Bulgaria (Sofia). These were filling station attendants, urban policemen, bus drivers, petrochemical workers and referents (a total of 623 subjects). S-PMA was measured at the end of the work shift by an immunoassay procedure. Urinary benzene (in Milan only) and the benzene metabolite trans,trans-muconic acid (t,t-MA) were measured before and after the work shift. Air-borne benzene was measured as a monitor of exposure. Urinary benzene was the most discriminatory biomarker and showed a relationship with airborne benzene at all levels of exposure studied (including groups exposed to <0.1 ppm benzene), whereas t,t-MA and S-PMA, as determined by immunoassay, were suitable only in the highest exposed workers (petrochemical industry, geometric mean 1765 microg/m3 (0.55 ppm) benzene). All three biomarkers were positively correlated with smoking as measured by urinary cotinine).

  15. Electrostatic-field-enhanced photoexfoliation of bilayer benzene: A first-principles study (United States)

    Uchida, Kazuki; Silaeva, Elena P.; Watanabe, Kazuyuki


    Photoexfoliation of bilayer benzene in an external electrostatic (dc) field is studied using time-dependent density functional theory combined with molecular dynamics. We find that the dc-field-induced force on the upper benzene in addition to the repulsive interaction between the positively charged benzene molecules induced by the laser field leads to fast athermal exfoliation. Thus, we conclude that the dc field enhances the photoexfoliation due to dc-field emission in addition to laser-assisted photoemission. The athermal exfoliation process is shown to depend crucially on the charge state of benzene molecules rather than on the excitation energy supplied by the laser.

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

    Energy Technology Data Exchange (ETDEWEB)

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


    selected as a key compound for inclusion into numerical simulations. Note that considering additional organic compounds and/or mixtures of such compounds in the simulations was beyond the scope of this study, because of the effort required to research, calculate, and validate the phase-partitioning data necessary for simulations. The injection of CO{sub 2} into a deep saline aquifer was simulated, followed by modeling the leaching of benzene by SCC and transport of benzene to an overlying aquifer along a hypothetical leakage pathway. One- and two-dimensional models were set up for this purpose. The target storage formation was assumed to initially contain about 10{sup -4} ppm benzene. Model results indicate that: (1) SCC efficiently extracts benzene from the storage formation. (2) Assuming equilibrium, the content of benzene in SCC is roportional to the concentration of benzene in the aqueous and solid phases. (3) Benzene may co-migrate with CO{sub 2} into overlying aquifers if a leakage pathway is present. Because the aqueous solubility of benzene in contact with CO{sub 2} is lower than the aqueous solubility of CO{sub 2}, benzene is actually enriched in the CO{sub 2} phase as the plume advances. (4) For the case studied here, the resulting aqueous benzene concentration in the overlying aquifer is on the same order of magnitude as the initial concentration in the storage formation. This generic modeling study illustrates, in a semi-quantitative manner, the possible mobilization of benzene by SCC. The extent to which the mobilization of this organic compound evolves temporally and spatially depends on a large number of controlling parameters and is largely site specific. Therefore, for more 'truly' predictive work, further sensitivity studies should be conducted, and further modeling should be integrated with site-specific laboratory and/or field experimental data. The co-injection of H{sub 2}S with CO{sub 2} into a deep saline aquifer was also simulated. In

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

    Energy Technology Data Exchange (ETDEWEB)

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


    selected as a key compound for inclusion into numerical simulations. Note that considering additional organic compounds and/or mixtures of such compounds in the simulations was beyond the scope of this study, because of the effort required to research, calculate, and validate the phase-partitioning data necessary for simulations. The injection of CO{sub 2} into a deep saline aquifer was simulated, followed by modeling the leaching of benzene by SCC and transport of benzene to an overlying aquifer along a hypothetical leakage pathway. One- and two-dimensional models were set up for this purpose. The target storage formation was assumed to initially contain about 10{sup -4} ppm benzene. Model results indicate that: (1) SCC efficiently extracts benzene from the storage formation. (2) Assuming equilibrium, the content of benzene in SCC is roportional to the concentration of benzene in the aqueous and solid phases. (3) Benzene may co-migrate with CO{sub 2} into overlying aquifers if a leakage pathway is present. Because the aqueous solubility of benzene in contact with CO{sub 2} is lower than the aqueous solubility of CO{sub 2}, benzene is actually enriched in the CO{sub 2} phase as the plume advances. (4) For the case studied here, the resulting aqueous benzene concentration in the overlying aquifer is on the same order of magnitude as the initial concentration in the storage formation. This generic modeling study illustrates, in a semi-quantitative manner, the possible mobilization of benzene by SCC. The extent to which the mobilization of this organic compound evolves temporally and spatially depends on a large number of controlling parameters and is largely site specific. Therefore, for more 'truly' predictive work, further sensitivity studies should be conducted, and further modeling should be integrated with site-specific laboratory and/or field experimental data. The co-injection of H{sub 2}S with CO{sub 2} into a deep saline aquifer was also simulated. In

  18. Carcinogenic effects of benzene: Cesare Maltoni's contributions. (United States)

    Mehlman, Myron A


    Cesare Maltoni's contributions to understanding, identifying, and characterizing widely used commercial chemicals in experimental animals are among the most important methods developed in the history of toxicology and serve to protect working men and women, the general population, and our environment from hazardous substances. Maltoni developed experimental methods that have reached the "platinum standard" for protection of public health. Benzene was among the 400 or more chemicals that Maltoni and his associates tested for carcinogenicity. In 1976, Maltoni reported that benzene is a potent experimental carcinogen. Maltoni's experiments clearly demonstrated that benzene is carcinogenic in Sprague-Dawley rats, Wistar rats, Swiss mice, and RF/J mice when administered by inhalation or ingestion. Benzene caused carcinomas of the Zymbal gland, oral cavity, nasal cavities; cancers of the skin, forestomach, mammary glands, and lungs; angiosarcomas and hepatomas of the liver; and hemolymphoreticular cancers. Thus, benzene was shown to be a multipotential carcinogen that produced cancers in several species of animals by various routes of administration. On November 2, 1977, Chemical Week reported that Maltoni provided a "bombshell" when he demonstrated the "first direct link" between benzene and cancer. In this paper, I shall summarize early experiments and human studies and reports; Maltoni's experimental contribution to understanding the carcinogenicity of benzene in humans and animals; earlier knowledge concerning benzene toxicity; and benzene standards and permissible exposure levels.

  19. Experimental study on photocatalytic degradation of benzene by TiO2 supported on activated carbon fiber%活性炭纤维负载纳米TiO2光催化降解苯实验研究

    Institute of Scientific and Technical Information of China (English)

    王勇; 王永明


    通过对活性炭(ACF)负载纳米TiO2降解苯的实验研究,分析了 TiO2负载量、光照条件、苯初始浓度及 ACF/TiO2层数对催化剂活性的影响,结果表明:适量负载 TiO2能充分发挥 ACF的吸附性和 TiO2的光催化功能,提高降解效果;ACF/TiO2在不同光照条件下紫外光效果>自然光效果>黑暗条件效果;苯初始浓度在一定范围(200 ppm)时,18.49 g/m2 ACF/TiO2具有良好的降解效果,浓度太高,降解效果不理想;在苯浓度为100 ppm的实验环境下,3层 ACF/TiO2就足以起到很好的降解效果,因此在设计滤毒罐时,可以根据使用场所有毒气体浓度的不同采用不同层数的 ACF/TiO2装填滤毒罐。%Through the experimental study on photocatalytic degradation of benzene by TiO2 supported on ACF,the influence of TiO2 loading,light intensity,the initial concentration of benzene and the layers of ACF/TiO2 on catalyst activity was analyzed.The results show that the appropriate amount of loading TiO2 could give full play to the adsorption of ACF and photocatalytic degradation of TiO2 ,which can improve the degradation effect.The degradation efficiency of ACF/TiO2 under different light conditions is ultraviolet > natural light >dark conditions.When the concentration of benzene is in a certain range (200 ppm),ACF/TiO2 has good degradation effect.While the concentration of benzene is too high,the degradation effect is not ideal.When the concentration of benzene in the experimental environment of 100 ppm,3 layers of ACF/TiO2 are enough to play a good degradation efficiency,which means that it could make different layers of the filter canister according to using occasions different when designing the filter canister.

  20. Competitive Nitration of Benzene-Fluorobenzene and Benzene-Toluene Mixtures: Orientation and Reactivity Studies Using HPLC (United States)

    Blankespoor, Ronald L.; Hogendoorn, Stephanie; Pearson, Andrea


    The reactivity and orientation effects of a substituent are analyzed by using HPLC to determine the competitive nitration of the benzene-toluene and benzene-fluorobenzene mixtures. The results have shown that HPLC is an excellent instrumental method to use in analyzing these mixtures.

  1. Experimental research on benzene detection using ion mobility spectrometer with a laser ionization source

    Institute of Scientific and Technical Information of China (English)

    LIU Xian-yun; KONG Xiang-he; JI Ren-dong; ZHANG Shu-dong


    An ion mobility spectrometer equipped with a laser ionization source is used for the sensitive detection of benzene.Mobility spectra of the benzene are presented.We also discussed the mobility spectra at various concentrations and drift voltages.Detection limits are determined to be in the upper ppbv range.In the end,the advantages and possibilities of this technique are briefly discussed.

  2. Benzene Oxidation on Boron-Doped Diamond Electrode: Electrochemical-Impedance Study of Adsorption Effects

    Directory of Open Access Journals (Sweden)

    Yuri Pleskov


    Full Text Available Benzene oxidation at a boron-doped diamond anode in 0.5 M K2SO4 aqueous solution is studied by cyclic voltammetry and electrochemical impedance spectroscopy. It is shown by measurements of differential capacitance and anodic current that in the ideal-polarizability potential region benzene either is not adsorbed at the diamond electrode or the benzene adsorption does not affect its capacitance. At more positive potentials, the adsorption of some intermediate of the benzene oxidation occurs at the electrode. The intermediate partially blocks the electrode surface and lowers the anodic current. The very fact of the electrode surface blocking is reflected in the complex-plane presentation of the impedance-potential plots.

  3. A retrospective cohort study of cause-specific mortality and incidence of hematopoietic malignancies in Chinese benzene-exposed workers. (United States)

    Linet, Martha S; Yin, Song-Nian; Gilbert, Ethel S; Dores, Graça M; Hayes, Richard B; Vermeulen, Roel; Tian, Hao-Yuan; Lan, Qing; Portengen, Lutzen; Ji, Bu-Tian; Li, Gui-Lan; Rothman, Nathaniel


    Benzene exposure has been causally linked with acute myeloid leukemia (AML), but inconsistently associated with other hematopoietic, lymphoproliferative and related disorders (HLD) or solid tumors in humans. Many neoplasms have been described in experimental animals exposed to benzene. We used Poisson regression to estimate adjusted relative risks (RR) and the likelihood ratio statistic to derive confidence intervals for cause-specific mortality and HLD incidence in 73,789 benzene-exposed compared with 34,504 unexposed workers in a retrospective cohort study in 12 cities in China. Follow-up and outcome assessment was based on factory, medical and other records. Benzene-exposed workers experienced increased risks for all-cause mortality (RR = 1.1, 95% CI = 1.1, 1.2) due to excesses of all neoplasms (RR = 1.3, 95% CI = 1.2, 1.4), respiratory diseases (RR = 1.7, 95% CI = 1.2, 2.3) and diseases of blood forming organs (RR = ∞, 95% CI = 3.4, ∞). Lung cancer mortality was significantly elevated (RR = 1.5, 95% CI = 1.2, 1.9) with similar RRs for males and females, based on three-fold more cases than in our previous follow-up. Significantly elevated incidence of all myeloid disorders reflected excesses of myelodysplastic syndrome/acute myeloid leukemia (RR = 2.7, 95% CI = 1.2, 6.6) and chronic myeloid leukemia (RR = 2.5, 95% CI = 0.8, 11), and increases of all lymphoid disorders included excesses of non-Hodgkin lymphoma (RR = 3.9, 95%CI = 1.5, 13) and all lymphoid leukemia (RR = 5.4, 95%CI = 1.0, 99). The 28-year follow-up of Chinese benzene-exposed workers demonstrated increased risks of a broad range of myeloid and lymphoid neoplasms, lung cancer, and respiratory diseases and suggested possible associations with other malignant and non-malignant disorders.

  4. Vibrational studies of benzene, pyridine, pyridine-N-oxide and their cations. (United States)

    Kumar, M; Srivastava, Mayuri; Yadav, R A


    IR and Raman spectra of pyridine and pyridine-N-oxide have been recorded and analyzed. The optimized molecular geometries, APT charges and vibrational characteristics for benzene, pyridine, pyridine-N-oxide and their cations have been computed using DFT method. Due to attachment of O atom at N site or removal of electron all the modes are affected in magnitudes. However, significant changes are noticed in their IR intensities, Raman activities and depolarization ratios of the Raman bands in going from pyridine to its N-oxide or in going from neutrals to their cations. It is interesting to note that in going from benzene to benzene cation charge redistribution takes place to reduce the symmetry from D6h to D2h. The calculated frequencies have been correlated with the experimental frequencies for the pyridine and pyridine-N-oxide molecules.

  5. A theoretical study on nitration mechanism of benzene and solvent effects

    Institute of Scientific and Technical Information of China (English)

    XIAO; Heming(肖鹤鸣); CHEN; Litao(陈丽涛); JU; Xuehai(居学海); JI; Guangfu(姬广富)


    Both π and σ transition states on the potential energy surface of the nitration of benzene with nitronium ion have been successfully optimized using unrestricted hybrid DFT procedure B3LYP with the triple-zeta 6-311G** basis set without any assumption. Subsequently, a σ reactant-complex and a σ intermediate (Wheland intermediate) were located by the intrinsic reaction coordinate (IRC) calculation. The reaction pathway and the experimental observation lacking the kinetic isotopic effect in the title nitration were confirmed on geometries, atomic charges, energies, IR spectra and thermodynamic properties of all stationary points. The activation energy of 8.370 kJ/mol in the gas phase and the order of 1010 mol@L-1@s-1 of rate constant were obtained for the reaction. The results both in thermodynamics and kinetics show that the electrophilic substitute mechanism is more preferable than the electron transfer mechanism of radical pairs. The solvent effect on the geometries of stationary points and the reaction mechanism were systematically studied for the nitration of benzene with nitronium by self-consistent reaction field (SCRF) technique with different dielectric constants of 5.0, 25.0, 50.0 and 78.5. It was then found that the solvent effect would depress the activation energy and finally make the formation of σ-TS without energy barrier in aqueous solution. Furthermore, the linear correlations given by charge migrations of NO2 group, dipole moments of solute, gaps of HOMO and LUMO and solvent stabilization energies in different solvents were demonstrated for both theoretically and experimentally concerned Wheland intermediate.

  6. Adsorption and diffusion of benzene in the nanoporous catalysts FAU, ZSM-5 and MCM-22: a molecular dynamics study. (United States)

    Rungsirisakun, Ratana; Nanok, Tanin; Probst, Michael; Limtrakul, Jumras


    Molecular dynamics (MD) simulations of benzene in siliceous zeolites (FAU, ZSM-5, and MCM-22) were performed at loadings of 1, 2, 4, 8, and 16 molecules per supercell. The potential energy functions for these simulations were constructed in a semi-empirical way from existing potentials and experimental energetic data. The MD simulations were employed to analyze the dynamic properties of the benzene-zeolite systems. The adsorption energies of benzene/siliceous zeolite complexes increase with increasing loading number, due to the intermolecular attraction between benzene molecules. The self-diffusion coefficient of benzene in siliceous zeolites decreases with increasing loading due to the steric hindrance between the sorbates passing each other. From the zeolite-benzene radial distribution functions it was found that the benzene molecules are relatively far from each other, about 5.2A for siliceous FAU, 5.2A for siliceous ZSM-5, and 4.8A for siliceous MCM-22. In the case of FAU, the benzene molecules prefer to be adsorbed parallel to the surface of the sodalite cage above the six-membered-ring. In ZSM-5, we found a T-structure of the benzene molecules at loadings 2, 4, and 8 molecules per supercell. At loadings of 16 molecules per supercell, the molecules are lined up along the straight channel and their movement is highly correlated. For MCM-22 we found adjacent benzene molecules at a loading of 4 molecules with an orientation similar to the stacked conformation of benzene dimer in the gas phase.

  7. Advances in Study on Catalysts for Phenol Synthesis via Catalytic Hydroxylation of Benzene in China

    Institute of Scientific and Technical Information of China (English)

    Zheng Zhaohui


    Synthesis of phenol via direct hydroxylation of benzene as a typical reaction of atomic economy has attracted extensive attention worldwide and has also become an actively investigated domain in China. This article refers to the recent domestic advances in study on phenol synthesis via hydroxylation of benzene from the viewpoint of catalysts, and considers the TS-1/H2O2 and FeZSM-5/N2O catalytic systems to be promising ones with good prospects for commercialization along with some suggestions on future research work.

  8. Study on Testing the Composition of Indoor Air Pollution to Benzene Series by Laser Mass Spectrometry

    Institute of Scientific and Technical Information of China (English)

    XUE Mei; HE Le-min; ZHONG Wei-gang; ZHAO Xin; LI Xiu-zhen


    This paper reports some experimental detecting results of pollutants in the atmosphere by means of laser mass spectrometry. For toluene as calibration gas, the calibration procedure was also given. Benzene, toluene and xylene were discovered in testing indoor atmosphere resulting from dope in the course of fitment. Meanwhile, it is noticeable that the concentration of various harmful elements is obviously decreasing as time goes on.

  9. [High resolution laser transient spectroscopic technology under two-stage light gas-gun loading condition and stability study of shocked benzene]. (United States)

    Zhao, Bei-Jing; Liu, Fu-Sheng; Wang, Wen-Peng; Zhang, Ning-Chao; Feng, Li-Peng; Zhang, Ming-Jian; Xue, Xue-Dong


    The present paper reports the high resolution transient Raman laser testing technology under two-stage light gas-gun loading experiment, and its application to studying the Raman spectroscopy of shocked benzene. In the experiments, the frequency shift of C-C stretching vibration (992 cm(-1)) and C-H stretching vibration peak (3 061 cm(-1)) in the low pressure section (less than 8 GPa) varies linearly with the pressure, and the results agree well with reported data in the literature. The structural changes in liquid benzene about 13 GPa were clarified firstly by the Raman spectral technique; the experimental results show that at a pressure of 9.7 GPa, the structural change of liquid benzene has taken place, not reported in the literature about 13 GPa. But the composition in the production is not clear. The measurement system provides an effective means to study the microstructure changes of transparent and translucent material under dynamic loading experiment.

  10. Biochemical toxicity of benzene. (United States)

    Rana, S V S; Verma, Yeshvandra


    Human exposure to benzene in work environment is a global occupational health problem. After inhalation or absorption, benzene targets organs viz. liver, kidney, lung, heart and brain etc. It is metabolized mainly in the liver by cytochrome P450 multifunctional oxygenase system. Benzene causes haematotoxicity through its phenolic metabolites that act in concert to produce DNA strand breaks, chromosomal damage, sister chromatid exchange, inhibition of topoisomerase II and damage to mitotic spindle. The carcinogenic and myelotoxic effects of benzene are associated with free radical formation either as benzene metabolites or lipid peroxidation products. Benzene oxide and phenol have been considered as proheptons. Liver microsomes play an important role in biotransformation of benzene whereas in kidney, it produces degenerative intracellular changes. Cohort studies made in different countries suggest that benzene induces multiple myeloma in petrochemical workers. Though extensive studies have been performed on its toxicity, endocrinal disruption caused by benzene remains poorly known. Transgenic cytochrome P450 IIE1 mice may help in understanding further toxic manifestations of benzene.

  11. Are there Efimov trimers in hexafluorobenzene rather than in benzene vapor itself?

    Energy Technology Data Exchange (ETDEWEB)

    Squire, R.H., E-mail: [Department of Natural Sciences, West Virginia University – Institute of Technology, Montgomery, WV 25136 (United States); March, N.H. [Department of Physics, University of Antwerp, Groenborgerlaan 171, B-2020, Antwerp (Belgium); Oxford University, Oxford, England (United Kingdom); Abdus Salam International Center for Theoretical Physics, Trieste (Italy)


    Is there a spectroscopic method to detect an Efimov state? Following our proposal of an Efimov state arising from three pseudo bosons (generalized Cooper pairs) in benzene, our spectroscopic studies have found no evidence of Efimov trimers (ET) in h{sub 6}- or d{sub 6}-benzene. However, hexafluoro-benzene has shown peaks that we attributed to ET and the pseudo bosons. The experimental evidence suggests that benzene pseudo bosons and subsequently ET are quite sensitive to the surroundings.

  12. Computational study on C-H...π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene. (United States)

    Dinadayalane, Tandabany C; Paytakov, Guvanchmyrat; Leszczynski, Jerzy


    Meta-hybrid density functional theory calculations using M06-2X/6-31+G(d,p) and M06-2X/6-311+G(d,p) levels of theory have been performed to understand the strength of C-H(…)π interactions of two possible types for benzene-acetylene, 1,3,5-trifluorobenzene-acetylene and coronene-acetylene complexes. Our study reveals that the C-H(...)π interaction complex where acetylene located above to the center of benzene ring (classical T-shaped) is the lowest energy structure. This structure is twice more stable than the configuration characterized by H atom of benzene interacting with the π-cloud of acetylene. The binding energy of 2.91 kcal/mol calculated at the M06-2X/6-311+G(d,p) level for the lowest energy configuration (1A) is in very good agreement with the experimental binding energy of 2.7 ± 0.2 kcal/mol for benzene-acetylene complex. Interestingly, the C-H(...)π interaction of acetylene above to the center of the aromatic ring is not the lowest energy configuration for 1,3,5-trifluorobenzene-acetylene and coronene-acetylene complexes. The lowest energy configuration (2A) for the former complex possesses both C-H(...)π interaction and C-H(...)F hydrogen bond, while the lowest energy structure for the coronene-acetylene complex involves both π-π and C-H(...)π interactions. C-H stretching vibrational frequencies and the frequency shifts are reported and analyzed for all of the configurations. We observed red-shift of the vibrational frequency for the stretching mode of the C-H bond that interacts with the π-cloud. Acetylene in the lowest-energy structures of the complexes exhibits significant red-shift of the C-H stretching frequency and change in intensity of the corresponding vibrational frequency, compared to bare acetylene. We have examined the molecular electrostatic potential on the surfaces of benzene, 1,3,5-trifluorobenzene, coronene and acetylene to explain the binding strengths of various complexes studied here.

  13. Biomarkers of environmental benzene exposure

    Energy Technology Data Exchange (ETDEWEB)

    Weisel, C.; Yu, R.; Roy, A.; Georgopoulos, P. [Environmental and Occupational Health Sciences Institute, Piscataway, NJ (United States)


    Environmental exposures to benzene result in increases in body burden that are reflected in various biomarkers of exposure, including benzene in exhaled breath, benzene in blood and urinary trans-trans-muconic acid and S-phenylmercapturic acid. A review of the literature indicates that these biomarkers can be used to distinguish populations with different levels of exposure (such as smokers from nonsmokers and occupationally exposed from environmentally exposed populations) and to determine differences in metabolism. Biomarkers in humans have shown that the percentage of benzene metabolized by the ring-opening pathway is greater at environmental exposures than that at higher occupational exposures, a trend similar to that found in animal studies. This suggests that the dose-response curve is nonlinear; that potential different metabolic mechanisms exist at high and low doses; and that the validity of a linear extrapolation of adverse effects measured at high doses to a population exposed to lower, environmental levels of benzene is uncertain. Time-series measurements of the biomarker, exhaled breath, were used to evaluate a physiologically based pharmacokinetic (PBPK) model. Biases were identified between the PBPK model predictions and experimental data that were adequately described using an empirical compartmental model. It is suggested that a mapping of the PBPK model to a compartmental model can be done to optimize the parameters in the PBPK model to provide a future framework for developing a population physiologically based pharmacokinetic model. 44 refs., 3 figs., 1 tab.

  14. Experimental and theoretical studies of the structural and electronic properties of vanadium-benzene sandwich clusters and their anions: V(n)Bz(n)(0/-) (n = 1-5) and V(n)Bz(n-1)(0/-) (n = 2-5). (United States)

    Masubuchi, Tsugunosuke; Iwasa, Takeshi; Nakajima, Atsushi


    One end open V(n)Bz(n)(-) (n = 1-5; Bz = benzene) and both ends open V(n)Bz(n-1)(-) (n = 2-5) vanadium-benzene cluster anions were studied using anion photoelectron spectroscopy and density functional calculations. The smaller (n ≤ 3) V(n)Bz(n) and V(n)Bz(n-1) clusters and corresponding anions were found to have structural isomers, whereas full-sandwiched V(n)Bz(n+1) clusters preferred to form multiple-decker sandwich structures. Several isomeric V2Bz2 structures were identified theoretically and the anion photoelectron spectra of V2Bz2(0/-) were explained well by the coexistence of two isomeric structures: (1) a V2-core structure sandwiched between benzene molecules and (2) an alternating sandwich structure with the spin state strongly dependent on the structure. The adiabatic electron affinity of both V(n)Bz(n) and V(n)Bz(n-1) was found to increase with the cluster size at larger sizes (n = 4 or 5) and approaches to that of V(n)Bz(n+1). The evolution of the structural and electronic properties of V(n)Bz(m) and V(n)Bz(m)(-) (m = n and n - 1) with size is discussed in comparison with V(n)Bz(n+1) and V(n)Bz(n+1)(-).

  15. 脉冲电晕法处理含苯废气实验研究%Experimental analysis of PCPP-removal of exhaust gas involving Benzene

    Institute of Scientific and Technical Information of China (English)

    翁棣; 张艳; 楼婷婷; 吕碧洪; 徐涛; 张文聪


    挥发性有机物(VOCs)的污染与控制技术日益受到重视.近年来发展起来的非平衡等离子体技术在治理VOCs方面已初步显示其独特的技术优势,现已成为废气治理研究领域中的前沿热点课题之一.等离子体法降解VOCs的机理较为复杂,研究不同线路对VOCs降解过程的影响意义重大.采用脉冲电晕放电等离子体技术,建立了混合电晕、有机电晕、空气电晕和分别电晕4种不同的实验方案,选取苯为代表物质进行实验研究,在初始浓度、停留时间和电源参数等一定的条件下,考察脉冲电压对苯去除率的影响.结果表明,电压为140 kV、混合电晕时苯的去除率达到82.73%,脉冲电晕技术处理低浓度有机废气效果较好.%More attentions are gradually paid to the pollution and treatment of VOCs. The current technologies for controlling VOCs have associated with some problems. Pulse corona induced plasma discharge process (PCPP) is regarded as a promising technology to control the pollutants. The mechanism with which plasma degrades VOCs is complicated, therefore studies on different connections as well as their influences on decomposing process are significant. PPCP is employed to degrade VOCs such as benzene. Four different connections are built, which are “mix together before corona discharge, corona discharge benzene sample only, corona discharge air only, both benzene sample and air are corona discharged before mix together.” On the basis of unchanged inlet concentration, resident time and parameter of electrical source, the removal efficiency of benzene is investigated at different voltages. Reaction mechanisms are discussed based on the removal efficiency at different connections. For optimal experimental conditions(applied voltage of 140kV, connection of “mix together before corona discharge”), the removal efficiency is equal to 82.73%.

  16. An expanded cohort study of cancer among benzene-exposed workers in China

    Energy Technology Data Exchange (ETDEWEB)

    Song-Nian Yin; Gui-Lan Li; Zhi-Nan Zhang [Chinese Academy of Preventive Medicine, Bejing (China)] [and others


    An expanded cohort study of 74,828 benzene-exposed and 35,805 unexposed workers were followed during 1972 to 1987, based on a previous study in 12 cities in China. A small increase was observed in total cancer mortality among benzene-exposed compared with unexposed Workers (relative risk [RR] = 1-2). Statistically significant excesses were noted for leukemia (RR = 2.3), malignant lymphoma (RR = 4.5), and lung cancer (RR = 1.4). When risks were evaluated by leukemia subtype, only acute myelogenous leukemia was significantly elevated (RR = 3.1), although nonsignificant excesses were also noted for chronic myelogenous leukemia (RR = 2.6) and acute lymphocytic leukemia (RR = 2.3). A significant excess was also found for aplastic anemia. 19 refs., 5 tabs.

  17. DFT study of electronic transfer properties of carboxyl and nitro substituted benzene

    Energy Technology Data Exchange (ETDEWEB)

    Megala, M.; Rajkumar, Beulah J. M., E-mail: [PG and Research Department of Physics, Lady Doak College, Madurai – 625002 (India)


    The electronic and optical transfer properties of Benzene, Benzoic Acid (BA), Nitrobenzene (NB) and Para Nitro Benzoic Acid (PNBA) at ground and first excited state has been investigated by the Density functional theory (DFT)and Time Dependent Density Functional Theory (TDDFT) using SVWN functional/3-21G basis set respectively. Possible intra-molecular charge transfer and n to π* transitions in the ground and the first excitation states have been predicted by the molecular orbitals and the Natural Bond Orbital (NBO) analysis. The simulated absorption spectra have been generated and the result compared with existing experimental results.

  18. 32. Study the aneugenic effect of benzene on germ cell of animal and workers

    Institute of Scientific and Technical Information of China (English)


    Objective: To study the aneupoidy effect of benzene on germ cells of animal and humans. Method: The NIH adult female mice were treated with varies doses of benzene (942, 1881 and 3762mg/kg respectively) by single gavage and (706, 1922 and 4864mg/m3 respectively) by inhalation (2h/d, 15d), the ovulated oocytes were collected for conventional cytogenetic analyses, and the frequencies of aneuploidy were detected. The frequencies of aneuploidy in sperm of benzene exposed workers were detected by two color fluorescence in situ hybridization with digoxingenin labeled 9 chromosome probe(D9Z1) and biotin labeled 18 chromosome probe (D18Z1). Result: The frequencies of aneuploidy in MII oocytes were significantly increased over the control in three groups treated by inhalation (7.06%,7.50% and 7.76% respectively control 1.30%, P<0.05 ), a dose-dependent response was present, But in gavage groups only the high dose group was increased over that of control. P<0.05. The timeweight average air concentration (TWA) of benzene in the workplace was 86.49mg/m3, it was two fold higher than the national maximum allowable concentration. The concentration of urinary trans, trans-muconic acid (ttMA) in exposed group was significantly higher than that of control group. A total of 136 401 sperm nuclei in 14 exposed workers and 156 955 sperm nuclei in 16 control workers were counted. The results showed that the frequencies of disomic sperm for chromosome 9 and 18, and diploidy sperm in exposed-workers (0.168%, 0.055%, 0.073%, respectively) were statistically increased over that (0.050%、 0. 033% and 0.040%, respectively) of controls. P<0.05. The frequencies of nullisomic sperm for chromosome 9,18 in the exposed group (0.206%,0.068%) were statistically increased also over that (0.067%,0.048% respectively) of control. The frequency of overall numerical chromosome aberrations (0.570%) in tbe exposed group was increased over that of control(0.218%)P<0.05.Conclusion:An increased aneuploidy

  19. Theoretical study on second-order nonlinear optical properties of unsymmetric bis (phenylethynyl) benzene series derivatives

    Institute of Scientific and Technical Information of China (English)

    FU, Wei; FENG, Ji-Kang; YU, Kun-Qian; REN, Ai-Min; CUI, Meng


    On the basis of Z1NDO methods, according to the sum-overstates (SOS) expression, the progran for the calculation of the second-order nonlinear optical susceptibilities βuk and βμ ofmolecules was devised, and the structures and nonlinear optical properties of unsymmetric bis (phenylethynyl) benzene series derivatives were studied. The influence of the molecular conjugated chain lengths, the donor and the acceptor on βμwas examined.

  20. Benzene exposure among auto-repair workers from workplace ambience: A pioneer study from Pakistan

    Directory of Open Access Journals (Sweden)

    Atif Kamal


    Full Text Available Objectives: In Pakistan, the reports on benzene exposure among workers in chemical industries are almost non-existing due to limited research work in the field of exposure science. This study aimed to investigate such exposure in a widely adopted occupation in Rawalpindi city. Material and Methods: In this cross-sectional study, 60 blood samples (N = 20/group of mechanics (MCs, spray painters (PNs and control participants (CN were analyzed. The socio-economic and demographic information of workers and that of workplaces was documented using a short questionnaire. Results: We identified that the workers in spray-painting occupation are highly at risk of benzene exposure. The results showed that PNs were more at risk of exposure to benzene than MCs, and this exposure was significantly correlated with long working hours (r = 0.68, p < 0.001. Moreover, there are several limitations in workplace setups, which need to be addressed in order to mitigate workers health risk in this occupation. In addition to the reckless use of chemicals, other identified predictors of exposure included active and passive smoking, poor workplace hygiene and substandard ventilation. Conclusions: To mitigate workplace exposure, it is necessary to reduce working hours and encourage regular use of self-protective equipments and adoption of proper hygiene in chemical workplaces.

  1. Theoretical Study of the Benzene Cation%苯分子离子的理论研究

    Institute of Scientific and Technical Information of China (English)

    刘亚军; 邝平先; 黄明宝


    The Jahn-Teller distorted states, 2B2g and 2B1g of the benzene radical cation have been studied by using ab initio MPn and SDCI methods. The calculations indicate that 2B2g is the ground state of the benzene cation and that 2B1g is higher in energy than 2B2g and represents a saddle point. The calculated isotropic and anisotropic hyperfine coupling constants for the 2B2g state are in excellent agreement with those obtained from the ESR experiments. It is concluded that the benzene cation is in the 2B2g Jahn-Teller distorted state.

  2. Benzene ground-water exposure study, Nesmith, South Carolina. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Stallings, F.L.


    Residents whose private well was contaminated with benzene and other volatile organic compounds (VOCs) were evaluated for VOC exposure. The extent to which they may have ingested contaminated water before discovering that the well was contaminated was not certain. However, they reported continuing to use water obtained from the well for bathing and household sanitation purposes after becoming aware of its contamination. Each adult household member completed a survey questionnaire to quantify individual water usage and characterize other potential exposure sources for VOCs. Although results of blood measurements for benzene for three family members showed blood levels of benzene that were within the range found in the third National Health and Nutrition Examination Survey (NHANES III) results, Blood levels for two of the family members were above the 90th percentile value for the reference population. Trichloroethene was not a suspected contaminant, but blood specimens of three study participants showed elevations in the upper 10 percent of the NHANES III population range. Two of the participants gave an occupational history consistent with an exposure potential to these analytes.

  3. Aromaticity in benzene-like rings - An experimental electron density investigation

    Indian Academy of Sciences (India)

    Anupama Ranganathan; G U Kulkarni


    An experimental charge density study has been carried out on perylene based on X-ray diffraction measurements at 130 K. The electron density and its associated properties have been evaluated at the bond and the ring critical points for the naphthalene residues as well as for the central ring. The variation of the Laplacian along the axis, above and below the ring plane, is found to be symmetric for the central ring while for the naphthalene rings, the Laplacian values are enhanced under the bow-shaped region. A plot of the Laplacian versus density evaluated at various points along the axis above the ring plane, shows a steep variation in the case of the central ring implying that the -density is smeared out compared to that over the naphthalene rings. Similar data extracted from a quinoid ring and a regular phenyl ring (both based on earlier reports from this laboratory) exhibit increasingly shallower trends and indicate, by contrast, that the central ring of perylene is much less aromatic.

  4. Theoretical study of the solvent effect on the aromaticity of benzene: a NICS analysis. (United States)

    Junqueira, Georgia M A; Dos Santos, Hélio F


    Nucleus-independent chemical shift (NICS) quantities for benzene-benzene and benzene-water species were obtained and are discussed in gas phase and in solution. Besides standard polarizable continuum model (PCM) calculations, sequential Monte Carlo/quantum mechanics (S-MC/QM) were also performed. Benzene was shown to be slightly more aromatic in condensate phase when we considered the average solvent configuration (ASEC) approach with explicit molecules.

  5. Rice-ball structures of iron-benzene clusters, Fe{sub 4}-(C{sub 6}H{sub 6}){sub m}, m Less-Than-Or-Slanted-Equal-To 3. A density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Valencia, Israel; Tavizon, Gustavo; Barba-Behrens, Norah [Departamento de Fisica y Quimica Teorica, DEPg. Facultad de Quimica, Universidad Nacional Autonoma de Mexico, C.P. 04510, Mexico D.F. (Mexico); Departamento de Quimica Inorganica, DEPg. Facultad de Quimica, Universidad Nacional Autonoma de Mexico, C.P. 04510, Mexico D.F. (Mexico); Castro, Miguel, E-mail: [Departamento de Fisica y Quimica Teorica, DEPg. Facultad de Quimica, Universidad Nacional Autonoma de Mexico, C.P. 04510, Mexico D.F. (Mexico); Departamento de Quimica Inorganica, DEPg. Facultad de Quimica, Universidad Nacional Autonoma de Mexico, C.P. 04510, Mexico D.F. (Mexico)


    Graphical abstract: Adsorption of benzene molecules on Fe{sub 4} cluster. Highlights: Black-Right-Pointing-Pointer We studied the interactions of iron clusters with benzene molecules. Black-Right-Pointing-Pointer We have used density functional theory based methods for Fe{sub 4} and benzene. Black-Right-Pointing-Pointer The physicochemical properties were determined for the ground states. Black-Right-Pointing-Pointer The ground state structures for the Fe{sub 4}-benzene species were determined. - Abstract: Geometrical rice-ball structures of the Fe{sub 4} cluster with capped adsorbed benzene molecules for neutral, anion, and cation species, Fe{sub 4}-(C{sub 6}H{sub 6}){sub m} (m Less-Than-Or-Slanted-Equal-To 3), are studied by means of all-electron calculations done with the BPW91 approach of density functional theory jointly with 6-311++G(2d, 2p) basis sets. Electronic properties like ionization energies and electron affinities as well as binding energies are estimated and are in good agreement with recently reported experimental results. The computed IR spectra for these species show vibrational bands near those of the isolated benzene molecule and some forbidden IR modes of this ligand become IR active in Fe{sub 4}-(C{sub 6}H{sub 6}){sub m} (m Less-Than-Or-Slanted-Equal-To 3). The metal-benzene bonding issue was studied through the contour plots of molecular orbitals, showing signatures of metal-carbon bonding, originated from the 3d electrons of Fe{sub 4} and the 2p{pi} electrons of benzene.

  6. Quantum Monte Carlo Study of π-Bonded Transition Metal Organometallics: Neutral and Cationic Vanadium-Benzene and Cobalt-Benzene Half Sandwiches. (United States)

    Horváthová, L; Dubecký, M; Mitas, L; Štich, I


    We present accurate quantum Monte Carlo (QMC) calculations that enabled us to determine the structure, spin multiplicity, ionization energy, dissociation energy, and spin-dependent electronic gaps of neutral and positively charged vanadium-benzene and cobalt-benzene systems. From total/ionization energy, we deduce a sextet (quintet) state of neutral (cationic) vanadium-benzene systems and quartet (triplet) state of the neutral (cationic) cobalt-benzene systems. Vastly different energy gaps for the two spin channels are predicted for the vanadium-benzene system and broadly similar energy gaps for the cobalt-benzene system. For this purpose, we have used a multistage combination of techniques with consecutive elimination of systematic biases except for the fixed-node approximation in QMC. Our results significantly differ from the established picture based on previous less accurate calculations and point out the importance of high-level many-body methods for predictive calculations of similar transition metal-based organometallic systems.

  7. Current understandings and perspectives on non-cancer health effects of benzene: A global concern

    Energy Technology Data Exchange (ETDEWEB)

    Bahadar, Haji [International Campus, Tehran University of Medical Sciences (Iran, Islamic Republic of); Pharmaceutical Sciences Research Center and Faculty of Pharmacy, Tehran University of Medical Sciences (Iran, Islamic Republic of); Mostafalou, Sara [Pharmaceutical Sciences Research Center and Faculty of Pharmacy, Tehran University of Medical Sciences (Iran, Islamic Republic of); Abdollahi, Mohammad, E-mail: Mohammad.Abdollahi@UToronto.Ca [Pharmaceutical Sciences Research Center and Faculty of Pharmacy, Tehran University of Medical Sciences (Iran, Islamic Republic of)


    Objective: Benzene, as a volatile organic compound, is known as one of the main air pollutants in the environment. The aim of this review is to summarize all available evidences on non-cancerous health effects of benzene providing an overview of possible association of exposure to benzene with human chronic diseases, specially, in those regions of the world where benzene concentration is being poorly monitored. Methodology: A bibliographic search of scientific databases including PubMed, Google Scholar, and Scirus was conducted with key words of “benzene toxic health effects”, “environmental volatile organic compounds”, “diabetes mellitus and environmental pollutants”, “breast cancer and environmental pollution”, “prevalence of lung cancer”, and “diabetes prevalence”. More than 300 peer reviewed papers were examined. Experimental and epidemiologic studies reporting health effects of benzene and volatile organic compounds were included in the study. Results: Epidemiologic and experimental studies suggest that benzene exposure can lead to numerous non-cancerous health effects associated with functional aberration of vital systems in the body like reproductive, immune, nervous, endocrine, cardiovascular, and respiratory. Conclusion: Chronic diseases have become a health burden of global dimension with special emphasis in regions with poor monitoring over contents of benzene in petrochemicals. Benzene is a well known carcinogen of blood and its components, but the concern of benzene exposure is more than carcinogenicity of blood components and should be evaluated in both epidemiologic and experimental studies. Aspect of interactions and mechanism of toxicity in relation to human general health problems especially endocrine disturbances with particular reference to diabetes, breast and lung cancers should be followed up. - Highlights: • Benzene is a volatile organic compound and established blood carcinogen. • Exposure to benzene needs to be

  8. Risk factor benzene

    Energy Technology Data Exchange (ETDEWEB)

    Stobbe, H.


    Nearly one hundred years ago clinical and epidemiological studies have already assigned benzene as a markedly haematotoxic substance. Nowadays benzene is known as an important professional noxa, which is straight off directed against the haematopoietic system, essentially to a dose-time-effect. By this it can be taken as a model also for other noxious substances. Similar solvents often contain so-called 'hidden benzene', that means not declared benzene, so that the consumer doesn't know what dangerous substance are available for his personal use. Impairments caused by benzene mostly are manifested earliest after months, years or for tens of years, and the point is, that these haematopoietic disorders are irreversible disturbances of the haematopoietic stem cell compartment. The consequence of this fact is a deep involvement of the proliferation of the erythro-, mono-, granulo- and thrombopoietic cell lines, mostly with predominance of one of these myeloproliferative cell systems. In the further progression of the impairments due to benzene three different clinical pictures can be observed: the aplastic bone marrow syndrome (i.e. aplastic anemia), the haematopoietic dysplasia (i.e. preleukemia) and the acute leukemias (with the subtypes erythroleukosis, myeloblastic-promyelocytic or myelomonocytic from respectively). Also the transition from one clinical picture to another is possible.

  9. Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Tokár, K.; Derian, R. [Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava (Slovakia); Mitas, L. [Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202 (United States); Štich, I., E-mail: [Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava (Slovakia); Ruprecht A. Institute of Technology, Bratislava (Slovakia)


    Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.

  10. Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study. (United States)

    Tokár, K; Derian, R; Mitas, L; Štich, I


    Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.

  11. A first principles study of interactions of CO2 with surfaces of a Cu(benzene-1,3,5-tricarboxylate) metal organic framework (United States)

    Li, Jie; Zhu, Chenming; Qiao, Zhen; Chen, Xinqing; Wei, Wei; Ji, Haifeng; Sohlberg, Karl


    Density functional theory is used to investigate the interaction of CO2 with the 100 and 010 surfaces of a Cu(benzene 1,3,5 tricarboxylate) metal organic framework. The calculation method is first validated by applying it to similar systems for which reliable results have been reported in literature and verifying that consistent results are obtained. The method is then applied to the Cu(benzene 1,3,5 tricarboxylate) system. The results show that neither the 100 or 010 surface undergoes major surface relaxation or surface reconstruction during structural optimization. CO2 adsorption calculations show that on the 100 surface, the CO2 molecule interacts with the surface benzene ring through π-π interaction. On the 010 surface, the interaction between the CO2 and the surface is again dominated by dispersion. Population analysis shows that a Cu atom on the 010 surface, even when nominally coordinatively unsaturated, is not electron deficient, which explains why CO2 does not bind to it chemically. Adsorption of multiple CO2 molecules on the 100 surface was also studied to investigate the dependence of the interaction on surface coverage. Least squares fitting of experimental adsorption versus pressure data to the BET isotherm model yields a binding energy in good agreement with the first-principles calculations.

  12. Comparative Study on Single-Molecule Junctions of Alkane- and Benzene-Based Molecules with Carboxylic Acid/Aldehyde as the Anchoring Groups (United States)

    Chen, Fang; Peng, Lin-Lu; Hong, Ze-Wen; Mao, Jin-Chuan; Zheng, Ju-Fang; Shao, Yong; Niu, Zhen-Jiang; Zhou, Xiao-Shun


    We have measured the alkane and benzene-based molecules with aldehyde and carboxylic acid as anchoring groups by using the electrochemical jump-to-contact scanning tunneling microscopy break junction (ECSTM-BJ) approach. The results show that molecule with benzene backbone has better peak shape and intensity than those with alkane backbone. Typically, high junction formation probability for same anchoring group (aldehyde and carboxylic acid) with benzene backbone is found, which contributes to the stronger attractive interaction between Cu and molecules with benzene backbone. The present work shows the import role of backbone in junction, which can guide the design molecule to form effective junction for studying molecular electronics.

  13. Study and Pilot Scale Development of Catalyst for Ethylebenzene Synthesis Through Transalkylation of Benzene and Polyethylbenzene

    Institute of Scientific and Technical Information of China (English)

    Wang Jin; Zhang Fengmei; Li Minglin; Hao Xiaoming; Shu Xingtian; He Mingyuan


    This paper refers to the results of study and development of benzene and polyethylbenzene transalkylation catalyst (type AEB-1) for synthesis of ethylbenzene. The effect of reaction conditions on the reaction performance of the catalyst was investigated in the pressurized microreactor CDS-900. A transalkylation catalyst with high activity, good selectivity and stability was developed following a 2000-hour test on the activity and stability of the catalyst. The preparation of this catalyst was implemented in pilot scale and this catalyst was tested for activity and stability in a 150 t/a pilot unit for production of ethylbenzene. The test results have shown that this transalkylation catalyst has excellent activity, selectivity and stability. The operation of pilot test unit ran smoothly and the process scheme is viable.

  14. Comparative Studies of 1,4-Bis[ 2-(4-Pyridyl) ethenyl ]-benzene Using Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    CHENG Jian-bo; L(U) Jia-ping; GONG Bao-an; LI Wen-zuo


    The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis [ 2-( 4-pyridyl ) ethenyl ] -benzene(BPENB) molecule were calculated via five popular density functional theory(DFT) methods. On the basis of the comparison between calculated and experimental results, it is concluded that the B3PW91 and B3LYP methods are superior to the others in optimizing structures, and the BPW91 method reproduces the observed fundamental frequencies most satisfactorily.

  15. Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

    DEFF Research Database (Denmark)

    Johnston, Karen; Kleis, Jesper; Lundqvist, Bengt


    Two different adsorption configurations of benzene on the Si(001)-(2×1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the recently developed van der Waals density functional (vdW-...

  16. Study on Kinetics of Hydrogen Absorption by Metal Hydride Slurries Ⅱ. Hydrogenation of Benzene Catalyzed by MlNi5

    Institute of Scientific and Technical Information of China (English)

    安越; 陈长聘; 徐国华; 蔡官明; 王启东


    The feasibility of the hydrogenation of benzene into cyclohexane over the hydrogen storage alloy MlNi5 catalyst was studied in the temperature range of 402~463 K. The results show that the reaction order is zero and the energy of activation is 28.9 kJmol-1.

  17. Residential Proximity to Heavy-Traffic Roads, Benzene Exposure, and Childhood Leukemia-The GEOCAP Study, 2002-2007. (United States)

    Houot, Jennifer; Marquant, Fabienne; Goujon, Stéphanie; Faure, Laure; Honoré, Cécile; Roth, Marie-Hélène; Hémon, Denis; Clavel, Jacqueline


    Childhood leukemia may be associated with traffic-related environmental exposure to benzene, and additional data are needed. The Géolocalisation des Cancers Pédiatriques (GEOCAP) Study, a nationwide French case-control study, was designed to avoid selection bias due to differential participation and misclassification. The study compared the 2,760 childhood leukemia cases diagnosed in France between 2002 and 2007 (including 2,275 cases of acute lymphoblastic leukemia (ALL) and 418 cases of acute myeloblastic leukemia (AML)) with 30,000 contemporaneous child population controls. The residence addresses were precisely geocoded, and 3 indicators of residential proximity to traffic were considered. Estimates of benzene concentrations were also available for the Île-de-France region (including Paris). A 300-m increase in major road length within 150 m of the geocoded address was significantly associated with AML (odds ratio = 1.2, 95% confidence interval: 1.0, 1.4) but not with ALL (odds ratio = 1.0, 95% confidence interval: 0.9, 1.1), and the association was reinforced in the Île-de-France region when this indicator was combined with benzene estimates. These results, which were free from any participation bias and based on objectively determined indices of exposure, showed an increased incidence of AML associated with heavy-traffic road density near a child's home. The results support a role for traffic-related benzene exposure in the etiology of childhood AML.

  18. A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3 Surfaces

    Directory of Open Access Journals (Sweden)

    Nelson Y. Dzade


    Full Text Available The reactivity of mineral surfaces in the fundamental processes of adsorption, dissolution or growth, and electron transfer is directly tied to their atomic structure. However, unraveling the relationship between the atomic surface structure and other physical and chemical properties of complex metal oxides is challenging due to the mixed ionic and covalent bonding that can occur in these minerals. Nonetheless, with the rapid increase in computer processing speed and memory, computer simulations using different theoretical techniques can now probe the nature of matter at both the atomic and sub-atomic levels and are rapidly becoming an effective and quantitatively accurate method for successfully predicting structures, properties and processes occurring at mineral surfaces. In this study, we have used Density Functional Theory calculations to study the adsorption of benzene on hematite (α-Fe2O3 surfaces. The strong electron correlation effects of the Fe 3d-electrons in α-Fe2O3 were described by a Hubbard-type on-site Coulomb repulsion (the DFT+U approach, which was found to provide an accurate description of the electronic and magnetic properties of hematite. For the adsorption of benzene on the hematite surfaces, we show that the adsorption geometries parallel to the surface are energetically more stable than the vertical ones. The benzene molecule interacts with the hematite surfaces through π-bonding in the parallel adsorption geometries and through weak hydrogen bonds in the vertical geometries. Van der Waals interactions are found to play a significant role in stabilizing the absorbed benzene molecule. Analyses of the electronic structures reveal that upon benzene adsorption, the conduction band edge of the surface atoms is shifted towards the valence bands, thereby considerably reducing the band gap and the magnetic moments of the surface Fe atoms.

  19. The effect of solvent in evaporation-induced self-assembly:A case study of benzene periodic mesoporous organosilica

    Institute of Scientific and Technical Information of China (English)

    WANG WenDong; FAULKNER Daniel; MOIR Jonathon; OZIN Geoffrey A.


    Volatile organic solvents were considered to have little influence on the synthesis of mesostructured materials through evaporation-induced self-assembly (EISA),because upon evaporation they leave the sol and hence do not interfere with the self-assembly process.We show here that the choice of solvent is crucial in the synthesis of thin films of phenylene-bridged periodic mesoporous organosilica (benzene PMO).Methanol is found to be a better solvent for the synthesis of thin films,whereas ethanol favors the formation of (HO)3Si-C6H4-Si(OH)3 crystals,the identity and structure of which is established by X-ray diffraction.A ternary reactant composition diagram is designed to visualize the relationship among multiple synthesis experiments and to guide the interpretation of experimental results and optimization of the quality of the periodic mesoporous organosilica film.Our study highlights the importance of solvent choice,a factor often neglected in EISA.We expect it to inspire researchers to explore the effect of solvent in designing the synthesis of mesoporous materials.

  20. High level theoretical study of binding and of the potential energy surface in benzene-hydride system

    Energy Technology Data Exchange (ETDEWEB)

    Coletti, Cecilia, E-mail: [Dipartimento di Scienze del Farmaco, Universita ' G. d' Annunzio' Chieti-Pescara, Via dei Vestini 31, 66100 Chieti (Italy); Re, Nazzareno [Dipartimento di Scienze del Farmaco, Universita ' G. d' Annunzio' Chieti-Pescara, Via dei Vestini 31, 66100 Chieti (Italy)


    Graphical abstract: In-plane minimum geometries for benzene-H{sup -} non-covalent adducts: linear adduct (left) with the hydride ion hydrogen bonded to one aromatic hydrogen; bifurcated adduct (right), with the hydride ion hydrogen bonded to two adjacent aromatic hydrogens. Highlights: Black-Right-Pointing-Pointer Theoretical study on covalent and non-covalent binding in benzene-hydride. Black-Right-Pointing-Pointer Two non-covalent stable adducts were characterized in the in-plane geometry. Black-Right-Pointing-Pointer Significant sections of the potential energy surface were determined. Black-Right-Pointing-Pointer Formation of a very stable C{sub 6}H{sub 7}{sup -} anion upon covalent binding to carbon. - Abstract: High level ab initio calculations were performed on the interaction of the hydride anion with benzene, a system of potential interest for modelling the interactions occurring in hydrogen rich planetary atmospheres. We investigated both non-covalent and covalent binding, exploring the complete basis set limit using highly correlated MP2 and CCSD(T) levels of theory. Two non-covalent minima on the potential energy surface have been characterized, and found to correspond to moderately strong hydrogen bonding interactions. To gain further insight on the nature of binding, the total interaction energy was decomposed into its physically meaningful components and selected sections of the potential energy surface were calculated. Moreover, we found that H{sup -} can easily covalently bind to one of the carbon atoms of benzene to form a stable C{sub 6}H{sub 7}{sup -} anion, a global minimum on the potential energy surface, characterized by a puckered geometry, with a carbon atom bending out of the benzene plane. A slightly less stable planar C{sub 6}H{sub 7}{sup -} structure was also identified, corresponding to the transition state for the flipping motion of the puckered species.

  1. Fuel Dependence of Benzene Pathways

    Energy Technology Data Exchange (ETDEWEB)

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


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

  2. Mode specific excited state dynamics study of bis(phenylethynyl)benzene from ultrafast Raman loss spectroscopy (United States)

    Roy, Khokan; Kayal, Surajit; Ariese, Freek; Beeby, Andrew; Umapathy, Siva


    Femtosecond transient absorption (fs-TA) and Ultrafast Raman Loss Spectroscopy (URLS) have been applied to reveal the excited state dynamics of bis(phenylethynyl)benzene (BPEB), a model system for one-dimensional molecular wires that have numerous applications in opto-electronics. It is known from the literature that in the ground state BPEB has a low torsional barrier, resulting in a mixed population of rotamers in solution at room temperature. For the excited state this torsional barrier had been calculated to be much higher. Our femtosecond TA measurements show a multi-exponential behaviour, related to the complex structural dynamics in the excited electronic state. Time-resolved, excited state URLS studies in different solvents reveal mode-dependent kinetics and picosecond vibrational relaxation dynamics of high frequency vibrations. After excitation, a gradual increase in intensity is observed for all Raman bands, which reflects the structural reorganization of Franck-Condon excited, non-planar rotamers to a planar conformation. It is argued that this excited state planarization is also responsible for its high fluorescence quantum yield. The time dependent peak positions of high frequency vibrations provide additional information: a rapid, sub-picosecond decrease in peak frequency, followed by a slower increase, indicates the extent of conjugation during different phases of excited state relaxation. The CC triple (-C≡C-) bond responds somewhat faster to structural reorganization than the CC double (>C=Cwires."

  3. Non-Collinearity in Small Magnetic Cobalt-Benzene Molecules

    CERN Document Server

    González, J W; Delgado, F; Aguilera-Granja, F; Ayuela, A


    Cobalt clusters covered with benzene in the form of rice-ball structures have recently been synthesized using laser ablation. Here, we investigate the types of magnetic order such clusters have, and whether they retain any magnetic order at all. We use different density functional theory (DFT) methods to study the experimentally relevant three cobalt atoms surrounded by benzene rings. We found that the benzene rings induce a ground state with non-collinear magnetization, with the magnetic moments localized on the cobalt centers and lying on the plane formed by the three cobalt atoms. This is surprising because nanostructures and small clusters based on pure cobalt typically have a predominantly ferromagnetic order, and additional organic ligands such as benzene tend to remove the magnetization. We analyze the magnetism of such a cluster using an anisotropic Heisenberg model where the involved parameters are obtained by a comparison with the DFT results. Moreover, we propose electron paramagnetic resonance as ...

  4. Studies on Ion-molecule Reaction of Disubstituted Benzene with IonSystem of Acetyl Chloride in Gas Phase

    Institute of Scientific and Technical Information of China (English)


    The ion-molecule reactions of disubstituted benzenes with the ion system of acetyl chloride under the chemical ionization condition were examined and the fragmentation reactions of the adduct ions formed by the ion-molecule reactions were studied by using collision-induced dissocia tion technique. It was found that the electron-releasing groups favored the adduct reactions and the electron-withdrawing groups did not. The position and properties of substituting groups had an effect on the relative abundance of the adduct ions. The fragmentation reaction of the adduct ions formed by ortho-benzene diamine with the acetyl ion was similar to the reductive alkylation reaction of amine in condensed phase.





    The article provides an overview of experimental studies of charoite and charoite-containing rock formation hypotheses. The authors conducted experiments to clarify charoite and host rocks interaction and study charoite transformation processes at high temperatures. A series of experiments was aimed at improving the substandard charoite samples. The experiments show the formation of polymineral reaction zones due to the contact interaction between charoite and microcline-arfvedsonite lamproph...

  6. Studies of the Cataluminescence of Benzene Homologues onNanosized γ–Al2O3/Eu2O3 and the Development of a Gas Sensorfor Benzene Homologue Vapors

    Directory of Open Access Journals (Sweden)

    Cuiqin Wu


    Full Text Available The cataluminescence (CTL of benzene and the benzene homologues tolueneand xylene on nanosized γ–Al2O3 doped with Eu2O3 (γ–Al2O3/Eu2O3 was studied and asensor of determining these gases was designed. The proposed sensor showed highsensitivity and selectivity at an optimal temperature of 432 ºC, a wavelength of 425 nm anda flow rate of 400 mL/min. Quantitative analysis was performed at the optimal conditions.The linear ranges of CTL intensity versus concentration of the benzene homologues were asfollows: benzene 2.4~5000 mL/m3, toluene 4.0~5000 mL/m3 and xylene 6.8~5000 mL/m3,with detection limits (3σ of 1.8 mL/m3, 3.0 mL/m3 and 3.4 mL/m3 for each one,respectively. The response time of this system was less than 3 s. The coexistence of othergases, such as SO2, CO and NH3, caused interference at levels around 11.7%, 5.8% and8.9% respectively. The technique is a convenient and fast way of determining the vapors ofbenzene homologues in air.

  7. Marine environmental protection: An application of the nanometer photo catalyst method on decomposition of benzene. (United States)

    Lin, Mu-Chien; Kao, Jui-Chung


    Bioremediation is currently extensively employed in the elimination of coastal oil pollution, but it is not very effective as the process takes several months to degrade oil. Among the components of oil, benzene degradation is difficult due to its stable characteristics. This paper describes an experimental study on the decomposition of benzene by titanium dioxide (TiO2) nanometer photocatalysis. The photocatalyst is illuminated with 360-nm ultraviolet light for generation of peroxide ions. This results in complete decomposition of benzene, thus yielding CO2 and H2O. In this study, a nonwoven fabric is coated with the photocatalyst and benzene. Using the Double-Shot Py-GC system on the residual component, complete decomposition of the benzene was verified by 4h of exposure to ultraviolet light. The method proposed in this study can be directly applied to elimination of marine oil pollution. Further studies will be conducted on coastal oil pollution in situ.

  8. Spatial variability in levels of benzene, formaldehyde, and total benzene, toluene, ethylbenzene and xylenes in New York City: a land-use regression study

    Directory of Open Access Journals (Sweden)

    Kheirbek Iyad


    Full Text Available Abstract Background Hazardous air pollutant exposures are common in urban areas contributing to increased risk of cancer and other adverse health outcomes. While recent analyses indicate that New York City residents experience significantly higher cancer risks attributable to hazardous air pollutant exposures than the United States as a whole, limited data exist to assess intra-urban variability in air toxics exposures. Methods To assess intra-urban spatial variability in exposures to common hazardous air pollutants, street-level air sampling for volatile organic compounds and aldehydes was conducted at 70 sites throughout New York City during the spring of 2011. Land-use regression models were developed using a subset of 59 sites and validated against the remaining 11 sites to describe the relationship between concentrations of benzene, total BTEX (benzene, toluene, ethylbenzene, xylenes and formaldehyde to indicators of local sources, adjusting for temporal variation. Results Total BTEX levels exhibited the most spatial variability, followed by benzene and formaldehyde (coefficient of variation of temporally adjusted measurements of 0.57, 0.35, 0.22, respectively. Total roadway length within 100 m, traffic signal density within 400 m of monitoring sites, and an indicator of temporal variation explained 65% of the total variability in benzene while 70% of the total variability in BTEX was accounted for by traffic signal density within 450 m, density of permitted solvent-use industries within 500 m, and an indicator of temporal variation. Measures of temporal variation, traffic signal density within 400 m, road length within 100 m, and interior building area within 100 m (indicator of heating fuel combustion predicted 83% of the total variability of formaldehyde. The models built with the modeling subset were found to predict concentrations well, predicting 62% to 68% of monitored values at validation sites. Conclusions Traffic and

  9. The study of basis sets for the calculation of the structure and dynamics of the benzene-Kr complex

    Energy Technology Data Exchange (ETDEWEB)

    Shirkov, Leonid; Makarewicz, Jan, E-mail: [Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61-614 Poznań (Poland)


    An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowed us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.

  10. The study of basis sets for the calculation of the structure and dynamics of the benzene-Kr complex. (United States)

    Shirkov, Leonid; Makarewicz, Jan


    An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowed us to design an optimal basis set composed of a small Dunning's basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.

  11. Small-angle neutron scattering studies of sodium butyl benzene sulfonate aggregates in aqueous solution

    Indian Academy of Sciences (India)

    O R Pal; V G Gaikar; J V Joshi; P S Goyal; V K Aswal


    The aggregation behaviour of a hydrotrope, sodium -butyl benzene sulfonate (Na-NBBS), in aqueous solutions is investigated by small-angle neutron scattering (SANS). Nearly ellipsoidal aggregates of Na-NBBS at concentrations well above its minimum hydrotrope concentration were detected by SANS. The hydrotrope seems to form self-assemblies with aggregation number of 36–40 with a substantial charge on the aggregate. This aggregation number is weakly affected by the hydrotrope concentration.

  12. σ-Aromaticity in hexa-group 16 atom-substituted benzene dications: a theoretical study. (United States)

    Hatanaka, Miho; Saito, Masaichi; Fujita, Masahiro; Morokuma, Keiji


    C6I6(2+) has been reported to have a σ-aromatic character since removal of two σ anti-bonding electrons localized on iodines results in fulfilling Hückel (4n+2) rules for I6(2+) as well as C6 parts. To search for molecules possessing similar character, hexa-group 16 atom-substituted benzene dications C6(ChH)6(2+) (Ch = S, Se, Te) and their derivatives are examined for aromatic character by using nucleus-independent chemical shift (NICS). For these dications, in which iodines in C6I6(2+) are replaced by group 16 atoms, negative NICS values larger in magnitude than for benzene are found when a σ anti-bonding orbital localized on group 16 atoms is unoccupied. To clarify the origin of large negative NICS values, they are decomposed into individual molecular orbitals. It has been shown that both π bonding orbitals on C6 and σ bonding orbitals on Se6 or Te6 contribute to the negative NICS values, indicating that the aromaticity of these dications have a substantial σ character as well as π characters. Aromaticity of group 14 and 15 atom-substituted benzene dications is also discussed.


    Institute of Scientific and Technical Information of China (English)

    HUANG Junlian; SUN Meng


    The degradation mechanism of photocrosslinking products formed by cyclized polyisoprene-diazide system under the influence of the different alkyl benzene sulfonic acids was studied. The effects ofalkyl chain length and the concentration of alkyl benzene sulfonic acids on the rate of degradation reaction were discussed. It was found that in the initial stage of degradation, the cyclicity ratio and the average fused ring number did not change considerably, but the percentage of uncyclized parts content varied significantly. The suitable mechanism was supposed.

  14. Densities, viscosities, speed of sound, and IR spectroscopic studies of binary mixtures of tert-butyl acetate with benzene, methylbenzene, and ethylbenzene at T = (298.15 and 308.15) K

    Energy Technology Data Exchange (ETDEWEB)

    Hasan, Mehdi, E-mail: [P.G. Department of Physical Chemistry, M.S.G. College, Malegaon Camp 423 105 (India); Sawant, Arun B. [P.G. Department of Physical Chemistry, M.S.G. College, Malegaon Camp 423 105 (India); Sawant, Rajashri B. [P.G. Department of Physical Chemistry, M.S.G. College, Malegaon Camp 423 105 (India); Department of Chemistry, S.P.H. Mahila College, Malegaon Camp 423 105 (India); Loke, Pratibha G. [P.G. Department of Physical Chemistry, M.S.G. College, Malegaon Camp 423 105 (India); Department of Physics, G.M.D. Arts, B.W. Commerce and Science College, Sinnar (India)


    Highlights: > Densities, viscosities and speed of sound for the benzene + benzenes with tert-butyl acetate at T = (298.15 and 308.15) K is reported. > IR spectra at room temperature are recorded to support observations from other studies. > The experimental observations are explained on the basis of molecular interaction between the constituent binaries. - Abstract: Densities, viscosities, speed of sound, and IR spectroscopy of binary mixtures of tert-butyl acetate (TBA) with benzene, methylbenzene, and ethylbenzene have been measured over the entire range of composition, at (298.15 and 308.15) K and at atmospheric pressure. From the experimental values of density, viscosity, speed of sound, and IR spectroscopy; excess molar volumes V{sup E}, deviations in viscosity {Delta}{eta}, deviations in isentropic compressibility {Delta}{kappa}{sub s} and stretching frequency {nu} have been calculated. The excess molar volumes and deviations in isentropic compressibility are positive for the binaries studied over the whole composition, while deviations in viscosities are negative for the binary mixtures. The excess molar volumes, deviations in viscosity, and deviations in isentropic compressibility have been fitted to the Redlich-Kister polynomial equation. The Jouyban-Acree model is used to correlate the experimental values of density, viscosity, and speed of sound.

  15. Theoretical studies and spectroscopic characterization of novel 4-methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol (United States)

    Soleimani Amiri, Somayeh; Makarem, Somayeh; Ahmar, Hamid; Ashenagar, Samaneh


    The structural, electronic, and spectroscopic properties of 4-methyl-5-((5-phenyl-1,3,4 oxadiazol-2-yl)thio)benzene-1,2-diol (MPOTB) have been carried out at ab initio and DFT levels. A detailed study of geometrical parameters, Infrared spectrum, chemical shifts (13C NMR, 1H NMR), and electronic properties of the title compound is presented. The correlation between the theoretical and the experimental 13C, and 1H chemical shifts of MPOTB were about 1.02-1.03 and 0.98-1.00, respectively. The electronic properties, such as molecular electrostatic potential, NBO atomic charges, HOMO and LUMO energies were performed at above levels. Rather high hardness of MPOTB introduces it as a stable molecule. As a result, the calculated findings were compared with the observed values and generally found to be in good agreement.

  16. Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for Nitro Derivatives of Benzene and Anilines

    Institute of Scientific and Technical Information of China (English)

    WANG Gui-Xiang; GONG Xue-Dong; XIAO He-Ming


    Nitro derivatives of benzene and anilines were optimized to obtain their molecular geometries and electronic structures at a DFT-B3LYP/6-31G* level. Their IR spectra were obtained and assigned by vibrational analysis. Comparing the calculated IR spectra with these of experiments known, all the IR data obtained in this paper were considered to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which were linearly related with the number of nitro and amino groups as well as the temperature, obviously showing good group additivity.

  17. Benzene destruction in claus process by sulfur dioxide: A reaction kinetics study

    KAUST Repository

    Sinha, Sourab


    Benzene, toluene and xylene (BTX) are present as contaminants in the H 2S gas stream entering a Claus furnace. The exhaust gases from the furnace enter catalytic units, where BTX form soot particles. These particles clog and deactivate the catalysts. A solution to this problem is BTX oxidation before the gases enter catalyst beds. This work presents a theoretical investigation on benzene oxidation by SO2. Density functional theory is used to develop a detailed mechanism for phenyl radical -SO2 interactions. The mechanism begins with SO2 addition to phenyl radical after overcoming an energy barrier of 6.4 kJ/mol. This addition reaction is highly exothermic, where a reaction energy of 182 kJ/mol is released. The most favorable pathway involves O-S bond breakage, leading to the release of SO. A remarkable similarity between the pathways for phenyl radical oxidation by O2 and its oxidation by SO2 is observed. The reaction rate constants are also evaluated to facilitate process simulations. © 2014 American Chemical Society.

  18. Spectroscopic [FT-IR and FT-Raman] and molecular modeling (MM) study of benzene sulfonamide molecule using quantum chemical calculations (United States)

    Vinod, K. S.; Periandy, S.; Govindarajan, M.


    The spectroscopic and molecular modeling (MM) study includes, FT-IR, FT-Raman and 13C NMR and 1H NMR spectra of the Benzene sulfonamide were recorded for the analysis. The observed experimental and theoretical frequencies (IR and Raman) were assigned according to their distinctive region. The present study of this title molecule have been carried out by hybrid computational calculations of HF and DFT (B3LYP) methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets and the corresponding results are tabulated. The structural modifications of the compound due to the substitutions of NH2 and SO2 were investigated. The minimum energy conformers of the compound were studied using conformational analysis. The alternations of the vibrational pattern of the base structure related to the substitutions were analyzed. The thermodynamic parameters (such as zero-point vibrational energy, thermal energy, specific heat capacity, rotational constants, entropy, and dipole moment) of Benzene sulfonamide have been calculated. The donor acceptor interactions of the compound and the corresponding UV transitions are found out using NBO analysis. The NMR spectra were simulated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts related to TMS were compared. A quantum computational study on the electronic and optical properties absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The energy gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand group. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase and

  19. Spectroscopic study on deuterated benzenes. I. Microwave spectra and molecular structure in the ground state

    Energy Technology Data Exchange (ETDEWEB)

    Kunishige, Sachi; Katori, Toshiharu; Baba, Masaaki, E-mail: [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Nakajima, Masakazu; Endo, Yasuki [Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902 (Japan)


    We observed microwave absorption spectra of some deuterated benzenes and accurately determined the rotational constants of all H/D isotopomers in the ground vibrational state. Using synthetic analysis assuming that all bond angles are 120°, the mean bond lengths were obtained to be r{sub 0}(C–C) = 1.3971 Å and r{sub 0}(C–H) = r{sub 0}(C–D) = 1.0805 Å. It has been concluded that the effect of deuterium substitution on the molecular structure is negligibly small and that the mean bond lengths of C–H and C–D are identical unlike small aliphatic hydrocarbons, in which r{sub 0}(C–D) is about 5 mÅ shorter than r{sub 0}(C–H). It is considered that anharmonicity is very small in the C–H stretching vibration of aromatic hydrocarbons.

  20. Infrared study of the polymorphism of 4,4'-di-n-butyloxyazoxy-benzene. (United States)

    bamezai, R. K.; Godlewska, M.; Kocot, A.; Sciesinski, J.


    Infrared spectra in the frequency range 250 - 700 cm -1 are presented for 4,4'-di-n-butyloxyazoxybenzene as a function of temperature. All the phases known from the adiabatic calorimetry measurements were obtained. there are significant changes in the spectra at the phase IV - phase III transition and only very slight changes of the intensities of some bands are observed at the phase III - phase II transition. The transition between phase II and I is manifested solely by a jump increase of the background. On melting to the nematic phase again the spectra change distinctly. The changes observed in the spectra seem to indicate that apart from the configurational changes of the lateral chaines reported in literature, also the the angle between the benzene rings changes at the phase transitions.

  1. Theoretical studies on the structures and detonation properties of nitramine explosives containing benzene ring. (United States)

    Zhao, GuoZheng; Lu, Ming


    The nitramine compounds containing benzene ring were optimized to obtain their molecular geometries and electronic structures at DFT-B3LYP/6-31+G(d) level. The theoretical molecular density (ρ), heat of formation (HOF), energy gap (ΔE(LUMO-HOMO)), charge on the nitro group (-Q(NO2)), detonation velocity (D) and detonation pressure (P), estimated using Kamlet-Jacobs equations, showed that the detonation properties of these compounds were excellent. It is found that there are good linear relationships between density, heat of formation, detonation velocity, detonation pressure and the number of nitro group. The simulation results reveal that molecule G performs similarly to famous explosive HMX, and molecule H outperforms HMX. According to the quantitative standard of energetics as an HEDC (high energy density compound), molecule H essentially satisfies this requirement. These results provide basic information for molecular design of novel high energetic density compounds.

  2. A proposed role played by benzene itself in the induction of acute cytopenia: inhibition of DNA synthesis. (United States)

    Lee, E W; Garner, C D; Johnson, J T


    A single intraperitoneal dose of benzene (880 mg/kg) in mice inhibited DNA synthesis of bone marrow cells within one hour postinjection. However, there was no inhibitory effect on the synthesis of heme and protein at that dosage. Dose-dependent inhibition of DNA synthesis by benzene was observed over the range of 440 to 1760 mg/kg, supporting the idea that cytopenia which was observed by others following multiple doses of benzene (e.g., 440 or 880 mg/kg) might be due to the inhibitory effect of benzene on DNA synthesis. In our studies, benzene concentrations above 81 micrograms/g wet bone marrow resulted in inhibition of DNA synthesis, regardless of whether it was given ip or by inhalation. The effect of benzene itself, rather than its toxic metabolites, on DNA synthesis was further seen in experiments using a bone marrow cell culture system and cell-free DNA synthetic system. Experimental results demonstrated that benzene alone was capable of inhibiting the DNA synthesis of bone marrow cells and that the reduced DNA synthesis resulted from the inhibitory effect of benzene on DNA polymerase alpha, the enzyme that catalyzes the last step of the DNA synthetic pathway. Thus, benzene itself could play a significant role in inducing myelotoxicity in the case of acute or subacute toxicity by exerting its inhibitory effect on DNA synthesis.

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  4. Maternal benzene exposure during pregnancy and risk of childhood acute lymphoblastic leukemia: a meta-analysis of epidemiologic studies.

    Directory of Open Access Journals (Sweden)

    Yanfeng Zhou

    Full Text Available The prevalence of childhood leukemia is increasing rapidly all over the world. However, studies on maternal benzene exposure during pregnancy and childhood acute lymphoblastic leukemia (ALL have not been systematically assessed. Therefore, we performed a meta-analysis to investigate the association between maternal solvent, paint, petroleum exposure, and smoking during pregnancy and risk of childhood ALL.Relevant studies up to September 1st, 2013 were identified by searching the PubMed, EMBASE, Cochrane library and the Web of Science databases. The effects were pooled using either fixed or random effect models based on the heterogeneity of the studies.Twenty-eight case-control studies and one cohort study were included for analysis, with a total of 16,695 cases and 1,472,786 controls involved. Pooled odds ratio (OR with 95% confidence interval (CI for ALL was 1.25 (1.09, 1.45 for solvent, 1.23 (1.02, 1.47 for paint, 1.42 (1.10, 1.84 for petroleum exposure, and 0.99 (0.93, 1.06 for maternal smoking during pregnancy. No publication bias was found in this meta-analysis and consistent results were observed for subgroup and sensitivity analyses.Childhood ALL was associated with maternal solvent, paint, and petroleum exposure during pregnancy. No association was found between ALL and maternal smoking during pregnancy. Avoidance of maternal occupational and environmental benzene exposure during pregnancy could contribute to a decrease in the risk of childhood ALL.

  5. Effect of repeated benzene inhalation exposures on benzene metabolism, binding to hemoglobin, and induction of micronuclei. (United States)

    Sabourin, P J; Sun, J D; MacGregor, J T; Wehr, C M; Birnbaum, L S; Lucier, G; Henderson, R F


    Metabolism of benzene is thought to be necessary to produce the toxic effects, including carcinogenicity, associated with benzene exposure. To extrapolate from the results of rodent studies to potential health risks in man, one must know how benzene metabolism is affected by species, dose, dose rate, and repeated versus single exposures. The purpose of our studies was to determine the effect of repeated inhalation exposures on the metabolism of [14C]benzene by rodents. Benzene metabolism was assessed by characterizing and quantitating urinary metabolites, and by quantitating 14C bound to hemoglobin and micronuclei induction. F344/N rats and B6C3F1 mice were exposed, nose-only, to 600 ppm benzene or to air (control) for 6 hr/day, 5 days/week for 3 weeks. On the last day, both benzene-pretreated and control animals were exposed to 600 ppm, 14C-labeled benzene for 6 hr. Individual benzene metabolites in urine collected for 24 hr after the exposure were analyzed. There was a significant decrease in the respiratory rate of mice (but not rats) pretreated with benzene which resulted in lower levels of urinary [14C]benzene metabolites. The analyses indicated that the only effects of benzene pretreatment on the metabolite profile in rat or mouse urine were a slight shift from glucuronidation to sulfation in mice and a shift from sulfation to glucuronidation in rats. Benzene pretreatment also had no effect, in either species, on formation of [14C]benzene-derived hemoglobin adducts. Mice and rats had similar levels of hemoglobin adduct binding, despite the higher metabolism of benzene by mice. This indicates that hemoglobin adduct formation occurs with higher efficiency in rats. After 1 week of exposure to 600 ppm benzene, the frequency of micronucleated, polychromatic erythrocytes (PCEs) in mice was significantly increased. Exposure to the same level of benzene for an additional 2 weeks did not further increase the frequency of micronuclei in PCEs. These results indicate

  6. What is Different Between Borazine-Acetylene and Benzene-Acetylene a Matrix Isolation and Ab-Initio Study. (United States)

    Verma, Kanupriya; Viswanathan, K. S.


    Borazine (B_3N_3H_6)-C_2H_2 system was studied experimentally, using matrix isolation infrared spectroscopy and supported by ab-initio computations. B_3N_3H_6, also referred to as inorganic benzene, presents an interesting comparison with C_6H_6. While C_6H_6 has a delocalized π system, B_3N_3H_6 has electron density centered on the nitrogen atoms, while the boron atoms are electron deficient. In addition, B_3N_3H_6 can also serve as a proton donor through N-H group. Similarly, C_2H_2 can act both as a proton donor, using the hydrogen attached to the sp carbon or as a proton acceptor at its π-cloud. At the MP2/aug-cc-pVDZ level of theory, C_6H_6-C_2H_2 system showed three minimaThe. global minimum was a structure where the C_2H_2 was the proton donor to the C_6H_6 π system. The next was a local minimum where the C_6H_6 was the proton donor to C_2H_2 and the third was a π stacked structure. B_3N_3H_6-C_2H_2 also shows three minima at the same level of theory mentioned above. One was a structure where C_2H_2 donates a proton to B_3N_3H_6, approaching it from above the plane of the ring, much like in C_6H_6-C_2H_2. A second near degenerate structure was also located where the C_2H_2 serves as a proton acceptor towards the N-H group of B_3N_3H_6. A similar structure in C_6H_6-C_2H_2 was a local minimum. While in the case of C_6H_6-C_2H_2, the global minimum was the only one observed in the experiments, in the case of B_3N_3H_6-C_2H_2, both near degenerate minima mentioned above were observed in the matrix. B_3N_3H_6-C_2H_2 therefore reveals similarities and differences from the C_6H_6-C_2H_2 system. A π-stacked local minimum was also computationally indicated in the B_3N_3H_6-C_2H_2 system, though it was not observed in our experiments. Our earlier work comparing B_3N_3H_6-H_2O to C_6H_6-H_2O also yielded a similar behavioral pattern. Details of the experimental data and computational results will be presented. References: 1. M. Majumder, B. K. Mishra, N

  7. Natural Biological Attenuation of Benzene in Groundwater

    Institute of Scientific and Technical Information of China (English)


    Benzene has been found in subsurface unsaturated soil and groundwater beneath a petro-chemical plant. Although the groundwater contained several mg/L of benzene in the area immediately beneath the source, benzene was not detected in monitoring wells approximately 800m down stream. All kinds of physical processes such as adsorption and advection/dispersion are considered to account for the observed attenuation. The results indicated that the attenuation was primarily due to natural biological processes occurring within the aquifer. The evidence for the natural bioremediation of benzene from the groundwater included: (1) analysis of groundwater chemistry, (2) laboratory studies demonstrating benzene biodegradation in aquifer samples, and (3) computer simulations examining benzene transport. Laboratory experiments indicated that for conditions similar to those in the plume, the aerobic degradation of benzene by the naturally occurring microorganisms in the polluted groundwater samples was quite rapid with a half-life time of from 5 to 15 days. In situ analyses indicated the level of dissolved oxygen in the groundwater was over 2mg/L. Thus, oxygen should not limit the biodegradation. In fact, the benzene was also shown to degrade under anaerobic conditions. The results from the modeling simulations indicate that biodegradation is the dominant process influencing attenuation of the benzene.

  8. Chemical of current interest--benzene. (United States)

    Marcus, W L


    Benzene is one of the world's major commodity chemicals. It is derived from petroleum and coal and is used both as a solvent and as a starting material in chemical syntheses. The numerous industrial uses of benzene over the last century need not be recounted here, but the most recent addition to the list of uses of benzene is as a component in a mixture of aromatic compounds added to gasoline for the purpose of replacing lead compounds as anti-knock ingredients. The best known and longest recognized toxic effect of benzene is the depression of bone marrow function seen in occupationally exposed individuals. These people have been found to display anemia, leucopenia, and/or thrombocytopenia. When pancytopenia, i.e., the simultaneous depression of all three cell types, occurs and is accompanied by bone marrow necrosis, the syndrome is called aplastic anemia. In addition to observing this decrease in humans and relating it to benzene exposure, it has been possible to establish animal models which mimic the human disease. The result has been considerable scientific investigation into the mechanism of benzene toxicity. Although the association between benzene exposure and aplastic anemia has been recognized and accepted throughout most of this century, it is only recently that leukemia, particularly of the acute myelogenous type, has been related to benzene. The acceptance of benzene as an etiological agent in aplastic anemia in large measure derives from our ability to reproduce the disease in most animals treated with sufficiently high doses of benzene over the necessary time period. Unfortunately, despite extensive efforts in several laboratories, it has not been possible to establish a reproducible, reliable model for the study of benzene-induced leukemia. The recent demonstration that several animals exposed to benzene either by inhalation or in the drinking water during studies by Drs. B. Goldstein and C. Maltoni suggests that such a model may be forthcoming

  9. Benzene from Traffic

    DEFF Research Database (Denmark)

    Palmgren, F.; Berkowicz, R.; Skov, H.;

    The measurements of benzene showed very clear decreasing trends in the air concentrations and the emissions since 1994. At the same time the measurements of CO and NOx also showed a decreasing trend, but not so strong as for benzene. The general decreasing trend is explained by the increasing...... number of petrol vehicles with three way catalysts, 60-70% in 1999. The very steep decreasing trend for benzene at the beginning of the period from 1994 was explained by the combination of more catalyst vehicles and reduced benzene content in Danish petrol. The total amount of aromatics in petrol......, including toluene, increased only weakly. The analyses of air concentrations were confirmed by analyses of petrol sold in Denmark. The concentration of benzene at Jagtvej in Copenhagen is still in 1998 above the expected new EU limit value, 5 µg/m3 as annual average. However, the reduced content of benzene...

  10. Study on Kinetics of Hydrogen Absorption by Metal Hydride Slurries Ⅰ. Absorption of Hydrogen by Hydrogen Storage Alloy MlNi5 Suspended in Benzene

    Institute of Scientific and Technical Information of China (English)

    安越; 陈长聘; 徐国华; 蔡官明; 王启东


    The absorption of hydrogen was studied in metal hydride slurry, which is formed by benzene and hydrogen storage alloy powder. The influence of temperature on the rate of absorption was discussed using three-phase mass transfer model. It is also concluded that the suitable absorption temperature is 313 K.

  11. Benzene Removal by Iron Oxide Nanoparticles Decorated Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    Aamir Abbas


    Full Text Available In this paper, carbon nanotubes (CNTs impregnated with iron oxide nanoparticles were employed for the removal of benzene from water. The adsorbents were characterized using scanning electron microscope, X-ray diffraction, BET surface area, and thermogravimetric analysis. Batch adsorption experiments were carried out to study the adsorptive removal of benzene and the effect of parameters such as pH, contact time, and adsorbent dosage. The maximum removal of benzene was 61% with iron oxide impregnated CNTs at an adsorbent dosage 100 mg, shaking speed 200 rpm, contact time 2 hours, initial concentration 1 ppm, and pH 6. However, raw CNTs showed only 53% removal under same experimental conditions. Pseudo-first-order kinetic model was found well to describe the obtained data on benzene removal from water. Initial concentration was varied from 1 to 200 mg/L for isotherms study. Langmuir isotherm model was observed to best describe the adsorption data. The maximum adsorption capacities were 987.58 mg/g and 517.27 mg/g for iron oxide impregnated CNTs and raw CNTs, respectively. Experimental results revealed that impregnation with iron oxide nanoparticles significantly increased the removal efficiency of CNTs.

  12. Densities and Kinematic Viscosities for the Systems Benzene + Methyl Formate, Benzene + Ethyl Formate, Benzene + Propyl Formate, and Benzene + Butyl Formate

    DEFF Research Database (Denmark)

    Emmerling, Uwe; Rasmussen, Peter


    Densities and kinematic viscosities have been measured for the system benzene + methyl formate at 20°C and for the systems benzene + ethyl formate, benzene + propyl formate, and benzene + butyl formate from 20°C to 50°C. The results for the system benzene + methyl formate have been correlated usi...

  13. Anaerobic benzene oxidation by Geobacter species. (United States)

    Zhang, Tian; Bain, Timothy S; Nevin, Kelly P; Barlett, Melissa A; Lovley, Derek R


    The abundance of Geobacter species in contaminated aquifers in which benzene is anaerobically degraded has led to the suggestion that some Geobacter species might be capable of anaerobic benzene degradation, but this has never been documented. A strain of Geobacter, designated strain Ben, was isolated from sediments from the Fe(III)-reducing zone of a petroleum-contaminated aquifer in which there was significant capacity for anaerobic benzene oxidation. Strain Ben grew in a medium with benzene as the sole electron donor and Fe(III) oxide as the sole electron acceptor. Furthermore, additional evaluation of Geobacter metallireducens demonstrated that it could also grow in benzene-Fe(III) medium. In both strain Ben and G. metallireducens the stoichiometry of benzene metabolism and Fe(III) reduction was consistent with the oxidation of benzene to carbon dioxide with Fe(III) serving as the sole electron acceptor. With benzene as the electron donor, and Fe(III) oxide (strain Ben) or Fe(III) citrate (G. metallireducens) as the electron acceptor, the cell yields of strain Ben and G. metallireducens were 3.2 × 10(9) and 8.4 × 10(9) cells/mmol of Fe(III) reduced, respectively. Strain Ben also oxidized benzene with anthraquinone-2,6-disulfonate (AQDS) as the sole electron acceptor with cell yields of 5.9 × 10(9) cells/mmol of AQDS reduced. Strain Ben serves as model organism for the study of anaerobic benzene metabolism in petroleum-contaminated aquifers, and G. metallireducens is the first anaerobic benzene-degrading organism that can be genetically manipulated.

  14. Mechanistic considerations in benzene physiological model development

    Energy Technology Data Exchange (ETDEWEB)

    Medinsky, M.A.; Kenyon, E.M.; Seaton, M.J.; Schlosser, P.M. [Chemical Industry Institute of Toxicology, Research Triangle Park, NC (United States)


    Benzene, an important industrial solvent, is also present in unleaded gasoline and cigarette smoke. The hematotoxic effects of benzene in humans are well documented and include aplastic anemia, pancytopenia, and acute myelogenous leukemia. However, the risks of leukemia at low exposure concentrations have not been established. A combination of metabolites (hydroquinone and phenol, for example) may be necessary to duplicate the hematotoxic effect of benzene, perhaps due in part to the synergistic effect of phenol on myeloperoxidase-mediated oxidation of hydroquinone to the reactive metabolite benzoquinone. Because benzene and its hydroxylated metabolites (phenol, hydroquinone, and catechol) are substrates for the same cytochrome P450 enzymes, competitive interactions among the metabolites are possible. In vivo data on metabolite formation by mice exposed to various benzene concentrations are consistent with competitive inhibition of phenol oxidation by benzene. In vitro studies of the metabolic oxidation of benzene, phenol, and hydroquinone are consistent with the mechanism of competitive interaction among the metabolites. The dosimetry of benzene and its metabolites in the target tissue, bone marrow, depends on the balance of activation processes such as enzymatic oxidation and deactivation processes such as conjugation and excretion. Phenol, the primary benzene metabolite, can undergo both oxidation and conjugation. Thus the potential exists for competition among various enzymes for phenol. Zonal localization of phase I and phase 11 enzymes in various regions of the liver acinus also impacts this competition. Biologically based dosimetry models that incorporate the important determinants of benzene flux, including interactions with other chemicals, will enable prediction of target tissue doses of benzene and metabolites at low exposure concentrations relevant for humans. 39 refs., 4 figs., 2 tabs.

  15. 用氯甲基化脱除焦化苯中噻吩的研究%Study on Removal of Thiophene from Coking Benzene by Chloromethylation

    Institute of Scientific and Technical Information of China (English)

    罗国华; 徐新; 杨春育; 张国英


    The method of removal of thiophene in coking benzene and lightbenzene by chloromethylation is studied. The investigation on thiophene to chloromethylation reaction temperature and feedstock blending proportion shows that thiophene in coking benzene can completely convert into thiophene polymer. Under the reaction temperature of 70℃ and under the ratio condition of coking benzene(containing thiophene 1.4g/L)∶ formaldehyde∶ HCl=6∶1∶1, with the agitating time of 3h, the removal efficiency for thiophene in benzene can be up to 100% .%研究了用氯甲基化脱除焦化苯及轻苯中噻吩的方法。通过对噻吩的氯甲基化反应的温度与原料配比的考察表明,焦化苯中的噻吩可完全转化为噻吩聚合物。在反应温度为70℃、焦化苯(含噻吩1.4g/L)∶甲醛∶HCl=6∶1∶1的条件下,搅拌反应3h,苯中的噻吩脱除率可达100%。

  16. Density-functional and electron correlated study of five linear birefringences--Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric--in gaseous benzene. (United States)

    Rizzo, Antonio; Cappelli, Chiara; Jansík, Branislav; Jonsson, Dan; Sałek, Paweł; Coriani, Sonia; Agren, Hans


    We present the results of an extended study of five birefringences--Kerr, Cotton-Mouton, Buckingham, Jones, and Magnetoelectric--on benzene in the gas phase. The relevant molecular quantities--first-order properties, linear, quadratic, and cubic response functions--are computed employing the density-functional theory (DFT) response theory, with a choice of functionals. In some cases, different functionals are employed for the wave-function computational step and for the subsequent analytical response calculation to determine the combination yielding at the same time the optimal energy and energy derivative results. Augmented correlation consistent basis sets of double and triple zeta quality are used. The DFT results are compared to those obtained at the Hartree-Fock level and in some cases within a coupled cluster singles and doubles electronic structure model. The study tries to assess the ability of the DFT response theory to describe a wide range of properties in a system of rather large size and high complexity. The relative strength of the five birefringences for plausible experimental conditions is determined and, when possible, comparison is made with the results of the measurements.

  17. Integration of coal pyrolysis process with iron ore reduction:Reduction behaviors of iron ore with benzene-containing coal pyrolysis gas as a reducing agent☆

    Institute of Scientific and Technical Information of China (English)

    Xin Li; Helong Hui; Songgeng Li; Lu He; Lijie Cui


    An integrated coal pyrolysis process with iron ore reduction is proposed in this article. As the first step, iron oxide reduction is studied in a fixed bed reactor using simulated coal pyrolysis gas with benzene as a model tar com-pound. Variables such as reduction temperature, reduction time and benzene concentration are studied. The car-bon deposition of benzene results in the retarded iron reduction at low temperatures. At high temperatures over 800 °C, the presence of benzene in the gas can promote iron reduction. The metallization can reach up to 99%in 20 min at 900 °C in the presence of benzene. Significant increases of hydrogen and CO/CO2 ratio are observed in the gas. It is indicated that iron reduction is accompanied by the reforming and decomposition of benzene. The degree of metal ization and reduction increases with the increasing benzene concentration. Iron oxide can nearly completely be converted into cementite with benzene present in the gas under the experimental conditions. No sintering is found in the reduced sample with benzene in the gas.

  18. Double photoionization of halogenated benzene

    Energy Technology Data Exchange (ETDEWEB)

    AlKhaldi, Mashaal Q. [Institut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstr. 36, D-10623 Berlin (Germany); Wehlitz, Ralf, E-mail: [Synchrotron Radiation Center, University of Wisconsin–Madison, Stoughton, Wisconsin 53589 (United States)


    We have experimentally investigated the double-photoionization process in C{sub 6}BrF{sub 5} using monochromatized synchrotron radiation. We compare our results with previously published data for partially deuterated benzene (C{sub 6}H{sub 3}D{sub 3}) over a wide range of photon energies from threshold to 270 eV. A broad resonance in the ratio of doubly to singly charged parent ions at about 65 eV appears shifted in energy compared to benzene data. This shift is due to the difference in the bond lengths in two molecules. A simple model can explain the shape of this resonance. At higher photon energies, we observe another broad resonance that can be explained as a second harmonic of the first resonance.

  19. Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study. (United States)

    Ganji, Masoud Darvish; Mohseni, Maryam; Bakhshandeh, Anahita


    We have investigated the interaction between open-ended zig-zag single-walled carbon nanotube (SWCNT) and a few benzene derivatives using the first-principles van der Waals density functional (vdW-DF) method, involving full geometry optimization. Such sp (2)-like materials are typically investigated using conventional DFT methods, which significantly underestimate non-local dispersion forces (vdW interactions), therefore affecting interactions between respected molecules. Here, we considered the vdW forces for the interacting molecules that originate from the interacting π electrons of the two systems. The -0.54 eV adsorption energy reveals that the interaction of benzene with the side wall of the SWCNT is typical of the strong physisorption and comparable with the experimental value for benzene adsorption onto the graphene sheet. It was found that aromatics are physisorbed on the sidewall of perfect SWCNTs, as well as at the edge site of the defective nanotube. Analysis of the electronic structures shows that no orbital hybridization between aromatics and nanotubes occurs in the adsorption process. The results are relevant in order to identify the potential applications of noncovalent functionalized systems.

  20. Structures and reaction mechanisms of cumene formation via benzene alkylation with propylene in a newly synthesized ITQ-24 zeolite: an embedded ONIOM study. (United States)

    Jansang, Bavornpon; Nanok, Tanin; Limtrakul, Jumras


    The cumene formation via benzene alkylation with propylene on the new three-dimensional nanoporous catalyst, ITQ-24 zeolite, has been investigated by using the ONIOM2(B3LYP/6-31G(d,p):UFF) method. Both consecutive and associative reaction pathways are examined. The contributions of the short-range van der Waals interactions, which are explicitly included in the ONIOM2 model, and an additional long-range electrostatic potential from the extended zeolite framework to the energy profile are taken into consideration. It is found that benzene alkylation with propylene in the ITQ-24 zeolite prefers to occur through the consecutive reaction mechanism. The benzene alkylation step is the reaction rate-determining step with an estimated activation energy of 35.70 kcal/mol, comparable with an experimental report in beta-zeolite of 34.9 kcal/mol. The electrostatic potential from the extended zeolite framework shows a much more significant contribution to the transition state selectivity than the van der Waals interactions.

  1. Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene (United States)

    Tateyama, Yoshitaka; Oyama, Norihisa; Ohno, Takahisa; Miyamoto, Yoshiyuki


    Mechanism of the ring-opening transformation in the photoexcited crystalline benzene is investigated on the femtosecond scale by a computational method based on the real-time propagation (RTP) time-dependent density functional theory (TDDFT). The excited-state dynamics of the benzene molecule is also examined not only for the distinction between the intrinsic properties of molecule and the intermolecular interaction but for the first validation using the vibration frequencies for the RTP-TDDFT approach. It is found that the vibration frequencies of the excited and ground states in the molecule are well reproduced. This demonstrates that the present method of time evolution using the Suzuki-Trotter-type split operator technique starting with the Franck-Condon state approximated by the occupation change of the Kohn-Sham orbitals is adequately accurate. For the crystalline benzene, we carried out the RTP-TDDFT simulations for two typical pressures. At both pressures, large swing of the C-H bonds and subsequent twist of the carbon ring occurs, leading to tetrahedral (sp3-like) C-H bonding. The ν4 and ν16 out-of-plane vibration modes of the benzene molecule are found mostly responsible for these motions, which is different from the mechanism proposed for the thermal ring-opening transformation occurring at higher pressure. Comparing the results between different pressures, we conclude that a certain increase of the intermolecular interaction is necessary to make seeds of the ring opening (e.g., radical site formation and breaking of the molecular character) even with the photoexcitation, while the hydrogen migration to fix them requires more free volume, which is consistent with the experimental observation that the transformation substantially proceeds on the decompression.

  2. Theoretical Studies on the One- and Two-Photon Absorption Properties of Double-bis(styryl)benzene Derivatives

    Institute of Scientific and Technical Information of China (English)

    HAN,De-Ming; FENG,Ji-Kang; REN,Ai-Min; SHANG,Xiao-Hong; ZHANG,Xiang-Biao; MA,Yu-Guang; HE,Feng


    Two series of bis(styryl)benzene derivatives (BSBD), namely the single-BSBD and the double-BSBD, were investigated. The equilibrium geometries and electronic structures were obtained by using the density functional theory B3LYP and 6-31G basis set. In succession, the one- and two-photon absorption properties of all the molecules were studied theoretically with a ZINDO-SOS (sum-over-states) method in detail. It can be seen that the double-BSBDs have larger two-photon absorption (TPA) cross sections in the visible-IR range than the corresponding single-BSBDs,demonstrating that increasing the molecular dimension is a very effective method to enhance the values of the TPA cross sections. On the other hand, it can be also noticed that the values of the TPA cross sections are correlative with the ability of donating (accepting) electrons of the terminal substituent groups R[N(CH3)2, CH3, H and CF3] in these molecules. That is, the intramolecular charge transfer is also a factor for the enhancement of the TPA efficiency. To sum up, the idea of increasing the molecular dimension to enhance the TPA cross section value is a helpful direction to explore better TPA materials for practical applications. And the double-BSBD molecules are promising TPA materials for the further investigation from the standpoint of the high transparency and the larger TPA cross sections.

  3. Dielectric properties of liquid systems: study of interactions in the systems carbon tetrachloride with benzene, toluene, and p-xylene

    Directory of Open Access Journals (Sweden)

    Adrián H. Buep


    Full Text Available Intermolecular associations in liquid systems of non-polar and slightly polar compounds were studied through excess molar volumes (VEM and excess dielectric properties (εE and n2ED for mixtures of carbon tetrachloride (CCl4 with benzene (C6H6, toluene (C6H5CH3, and p-xylene (p-(CH32C6H4. These excess properties were calculated from measurements of density (ρ, static permittivity (ε, and refractive index (nD over the whole range of concentrations at 298.15 K. The values of the excess dielectric properties for these mixtures were fitted in two different ways, one through least squares using the Redlich–Kister equation and the other using a model developed to explain deviations from ideality. The first fit was found to be descriptive while the second gave the equilibrium constant values for the interaction products actually formed in the mixtures and the respective electronic polarizabilities and dipole moments, indicating the existence of interaction products.

  4. Volatilization of monoaromatic compounds (benzene, toluene, and xylenes; BTX) from gasoline: effect of the ethanol. (United States)

    Cagliari, Jóice; Fedrizzi, Francieli; Rodrigues Finotti, Alexandra; Echevenguá Teixeira, Cláudia; do Nascimento Filho, Irajá


    The main objective of present study was to assess the evaporation profile of monoaromatic compounds, namely, benzene, toluene, and xylenes (BTX) from gasoline-ethanol-blend fuels. The vapors from two river sand columns contaminated with gasoline and gasoline-ethanol were monitored for 77 d. Standards mixtures (batch tests) of benzene, toluene, and xylenes with different ethanol contents were also analyzed for evaporation rates studies. The instrumental analysis was performed via gas chromatography. The concentration of benzene in the vapor phase of the gasoline-ethanol column was decreased by 89.09%, considering the entire experimental period, whereas the toluene and xylenes concentrations were increased by 239.34 and 251.78%, respectively. In the batch tests, the benzene concentration in the vapor phase varied from 0.4 to 0.9 mg/L for ethanol concentrations (v/v) of 5 and 10%, respectively. For ethanol concentrations higher than 10%, no important changes in the benzene concentration were observed. The toluene exponentially increases between 20 and 30% ethanol concentration. and the maximum concentration of xylenes was observed when the ethanol concentration was 20% (v/v). These results suggest that the benzene evaporation behavior is preferentially affected by the interactions among ethanol and other aromatic compounds rather than the ethanol concentration itself. The evaporation behaviors of toluene and xylenes are directly dependent on the ethanol content.

  5. Interphase cytogenetics of workers exposed to benzene

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, L.; Wang, Yunxia; Venkatesh, P. [Univ. of California, Berkeley, CA (United States)] [and others


    Fluorescence in situ hybridization (FISH) is a powerful new technique that allows numerical chromosome aberrations (aneuploidy) to be detected in interphase cells. In previous studies, FISH has been used to demonstrate that the benzene metabolites hydroquinone and 1,2,4-benzenetriol induce aneuploidy of chromosomes 7 and 9 in cultures of human cells. In the present study, we used an interphase FISH procedure to perform cytogenetic analyses on the blood cells of 43 workers exposed to benzene (median=31 ppm, 8-hr time-weighted average) and 44 matched controls from Shanghai, China. High benzene exposure (>31 ppm, n=22) increased the hyperdiploid frequency of chromosome 9 (p<0.01), but lower exposure (<31 ppm, n=21) did not. Trisomy 9 was the major form of benzene-induced hyperdiploidy. The level of hyperdiploidy in exposed workers correlated with their urinary phenol level (r= 0.58, p < 0.0001), a measure of internal benzene close. A significant correlation was also found between hyperdiploicly and decreased absolute lymphocyte count, an indicator of benzene hematotoxicity, in the exposed group (r=-0.44, p=0.003) but not in controls (r=-0.09, P=0.58). These results show that high benzene exposure induces aneuploidy of chromosome 9 in nondiseased individuals, with trisomy being the most prevalent form. They further highlight the usefulness of interphase cytogenetics and FISH for the rapid and sensitive detection of aneuploidy in exposed human populations. 35 refs., 3 figs., 2 tabs.

  6. Reduction of benzene toxicity by toluene. (United States)

    Plappert, U; Barthel, E; Seidel, H J


    BDF1 mice were exposed in inhalation chambers to benzene (900 ppm, 300 ppm) and/or toluene (500 ppm, 250 ppm) 6 hr per day, 5 days per week, for up to 8 weeks. Benzene alone induced a slight anemia after 4 and 8 weeks and a reduction of BFU-E and CFU-E numbers in the marrow. The coexposure to toluene reduced the degree of anemia. These results confirm previous studies where toluene was found to reduce benzene toxicity. This protective effect was most pronounced when DNA damage was studied in peripheral blood cells, bone marrow, and liver using the single cell gel (SCG) assay. With benzene alone, either with 300 or 900 ppm, a significant increase in DNA damage was detected in cells sampled from all three organs. Toluene alone did not induce a significant increase in DNA damage. The coexposure of benzene and toluene reduced the extent of DNA damage to about 50% of benzene alone. This result is considered a clear indication for a protective effect of toluene on the genetic toxicity of benzene.

  7. Synthesis and Photochromic Studies of Dithienylethene-Containing Cyclometalated Alkynylplatinum(II) 1,3-Bis(N-alkylbenzimidazol-2'-yl)benzene Complexes. (United States)

    Chan, Michael Ho-Yeung; Wong, Hok-Lai; Yam, Vivian Wing-Wah


    Several photochromic cyclometalated alkynylplatinum(II) complexes with tridentate 1,3-bis(N-alkylbenzimidazol-2'-yl)benzene (bzimb) ligands have been synthesized by the reaction of the corresponding chloroplatinum(II) bzimb precursor complexes with the photochromic ligand TMS-C≡C-Th-DTE in the presence of sodium hydroxide. They have been characterized by (1)H NMR spectroscopy and positive-ion FAB or ESI mass spectrometry and confirmed by elemental analysis. One of the complexes has also been characterized by X-ray crystallography. Their photophysical, photochromic, and electrochemical properties have been studied. Upon photoexcitation, the yellow solutions in benzene display green phosphorescence originating from the triplet intraligand ((3)IL) excited state. All the cyclometalated alkynylplatinum(II) bzimb complexes exhibit reversible photochromism with solution colors changing between yellow and purple upon photoirradiation. The thermal bleaching kinetics of complex 2 has been studied in toluene at various temperatures with the activation barrier for the thermal cycloreversion reaction determined.

  8. Degradation of Benzene by Using a Silent-Packed Bed Hybrid Discharge Plasma Reactor (United States)

    Jiang, Nan; Lu, Na; Li, Jie; Wu, Yan


    In this work, a novel gas phase silent-packed bed hybrid discharge plasma reactor has been proposed, and its ability to control a simulative gas stream containing 240 ppm benzene is experimentally investigated. In order to optimize the geometry of the reactor, the benzene conversion rate and energy yield (EY) were compared for various inner electrode diameters and quartz tube shapes and sizes. In addition, benzene removal efficiency in different discharge regions was qualitatively analyzed and the gas parameter (space velocity) was systematically studied. It has been found that silent-packed bed hybrid discharge plasma reactor can effectively decompose benzene. Benzene removal proved to achieve an optimum value of 60% with a characteristic energy density of 255 J/L in this paper with a 6 mm bolt high-voltage electrode and a 13 mm quartz tube. The optimal space velocity was 188.1 h-1, which resulted in moderate energy yield and removal efficiency. Reaction by-products such as hydroquinone, heptanoic acid, 4-nitrocatechol, phenol and 4-phenoxy-phenol were identified by mean of GC-MS. In addition, based on these organic by-products, a benzene destruction pathway was proposed.

  9. Does maternal exposure to benzene and PM10 during pregnancy increase the risk of congenital anomalies? A population-based case-control study (United States)

    Vinceti, Marco; Malagoli, Carlotta; Malavolti, Marcella; Cherubini, Andrea; Maffeis, Giuseppe; Rodolfi, Rossella; Heck, Julia E.; Astolfi, Gianni; Calzolari, Elisa; Nicolini, Fausto


    A few studies have suggested an association between maternal exposure to ambient air pollution from vehicular traffic and risk of congenital anomalies in the offspring, but epidemiologic evidence is neither strong nor entirely consistent. In a population-based case-control study in a Northern Italy community encompassing 228 cases of birth defects and 228 referent newborns, we investigated if maternal exposure to PM10 and benzene from vehicular traffic during early pregnancy, as estimated through a dispersion model, was associated with excess teratogenic risk. In conditional logistic regression analysis, and with adjustment for the other pollutant, we found that higher exposure to PM10 but not benzene was associated with increased risk of birth defects overall. Anomaly categories showing the strongest dose-response relation with PM10 exposure were musculoskeletal and chromosomal abnormalities but not cardiovascular defects, with Down syndrome being among the specific abnormalities showing the strongest association, though risk estimates particularly for the less frequent defects were statistically very unstable. Further adjustment in the regression model for potential confounders did not considerably alter the results. All the associations were stronger for average levels of PM10 than for their maximal level. Findings of this study give some support for an excess teratogenic risk following maternal exposure during pregnancy to PM10, but not benzene. Such association appears to be limited to some birth defect categories. PMID:26410719

  10. In situ evolved gas analysis assisted thermogravimetric (TG-FTIR and TG/DTA–MS) studies on non-activated copper benzene-1,3,5-tricarboxylate

    Energy Technology Data Exchange (ETDEWEB)

    Domán, Andrea; Madarász, János; László, Krisztina (Budapest)


    The results of a complete thermogravimetric study of copper benzene-1,3,5-tricarboxylate (Cu-BTC or HKUST-1) are reported here together with mass spectrometry (MS) and Fourier transform infrared spectroscopy (FTIR) analyses of the evolved gases up to 800 °C. Oxidative and inert conditions were applied to reveal the stoichiometry of the as-received synthesis product. In spite of using a water-ethanol mixture during the synthesis and the filtration, only water is retained in the pores. It is proposed that the thermolytic release of ethanol in the temperature range 150–250 °C originates from ethanol-benzene-1,3,5-tricarboxylate (BTC) esters situated on the surface of the HKUST-1 crystal, and which limit the size of the developing crystals during the synthesis.

  11. Spectroscopic studies of 4-(4,6-dimethylpyrimidin-2-ylazo) benzene-1,3-diol and its Cu(II) complexes (United States)

    Gaber, M.; Fayed, Tarek A.; El-Daly, S.; El-Sayed, Y. S. Y.


    The electronic absorption spectra of 4-(4,6-dimethylpyrimidin-2-ylazo)benzene-1,3-diol have been studied in organic solvents of different polarities as well as in buffer solutions of varying pH. The observed UV-vis absorption bands are assigned to the corresponding electronic transitions. The effect of methanol ratio on the p K-value is discussed. Also, semiemperical molecular orbital calculations at the AM1 level have been performed to investigate the molecular and electronic structures of the free ligand in the ground state. According to these calculations, an intramolecular hydrogen bond leads to increasing of the molecular stability. The important bands in the IR spectrum as well as the main signals in the 1H NMR spectrum are also assigned. The interaction of Cu(II) ion with the titled azo-dye in solution is studied spectrophotometrically and conductometrically. Optimization of the various experimental conditions is also described. Beer's law is obeyed in the range 0-11.43 ppm while that obtained applying Ringbom is 1.26-6.61 ppm. The use of the titled azo-dye as an indicator for determination of Cu(II) is considered. The solid Cu(II) complexes are synthesized and characterized by spectral, magnetic, conductance and thermal studies (TGA and DTA). The results indicate the formation of 1:1 and 1:2 (M:L) complexes. The kinetic parameters ( n, E, A, Δ S, Δ H and Δ G) of the thermal decomposition stages were computed and discussed.

  12. Experimental Study on Hysucat Vessels

    Institute of Scientific and Technical Information of China (English)

    M.S.Seif; M.Askari


    The paper contains the results of an experimental study on a planing catamaran. The aim of this study is resistance reduction with application of foils. Experiments are performed in different conditions and the results are compared with each other. The foils are used in different configurations and it is concluded that unsuitable design may result in larger resistance. But, it is also shown that, for a good design, the resistance may be reduced considerably.

  13. Comparative study of the effects of toluene, benzene, 1,1,1-trichloroethane, diethyl ether, and flurothyl on anxiety and nociception in mice. (United States)

    Páez-Martínez, Nayeli; Cruz, Silvia Lorenia; López-Rubalcava, Carolina


    The main purpose of this study was to compare the effects of solvents from different chemical classes on anxiety and nociception. Independent groups of mice were exposed to air (control group), toluene (1000-4000 ppm), benzene (1000-4000 ppm), 1,1,1-trichloroethane (TCE, 2000-12000 ppm), diethyl ether (10,000-30,000) or flurothyl (200-600 ppm). After a 30-min exposure, animals were tested either in the anxiety paradigm conditioned defensive burying (CDB) test or in the hot plate test. All solvents but flurothyl produced anxiolytic-like actions being the order of potency toluene > benzene > TCE > diethyl ether. When tested in the hot plate paradigm, toluene and TCE increased nociception, benzene and diethyl ether had no effects, and flurothyl decreased nociception Additional groups of mice were conditioned to recognize the aversive stimulus (electrified prod) prior to toluene exposure and then tested in the CDB test. In unconditioned animals, toluene increased the number of shocks that mice received; however, when mice had previous experience in the CDB test, toluene lacked this effect. Taken together, these results show that inhalants have different effects with different potencies both in the CDB and in the hot plate tests. Additionally, data suggest that acute administration of toluene could impair learning.

  14. [Epigenic modifications associated with low benzene exposure]. (United States)

    Fustinoni, Silvia; Bollati, Valentina; Bertazzi, Pier Alberto


    DNA methylation, mitochondrial DNA copy number and telomeres shortening are cellular modifications associated with an increasing number of tumors, cardiovascular and aging diseases. In our studies these modifications were evaluated in subjects occupationally exposed to low levels of benzene and in the general population. In peripheral blood lymphocytes a decrease of DNA methylation with the increase of personal benzene exposure was found, both in Alu and LINE-1 repetitive elements, and in the global DNA. Telomere length shortening in subjects exposed to traffic exhausts and an increase in mitochondrial DNA copy number correlated to benzene exposure was also found. DNA methylation measured in specimen repeats collected at intervals of 8 years decreased more markedly in exposed subjects than in controls. Our studies highlighted the association of epigenetic modifications of DNA with low benzene exposure.

  15. Phase equilibria study in binary systems (tetra-n-butylphosphonium tosylate ionic liquid + 1-alcohol, or benzene, or n-alkylbenzene). (United States)

    Domańska, Urszula; Paduszyński, Kamil


    Ambient pressure (solid + liquid) equilibria (SLE) and (liquid + liquid) equilibria (LLE) of binary systems--ionic liquid (IL) tetra- n-butylphosphonium p-toluenesulfonate + 1-alcohol (1-butanol, 1-hexanol, 1-octanol, 1-decanol, or 1-dodecanol), benzene, or n-alkylbenzene (toluene, ethylbenzene, n-propylbenzene)-have been determined by using dynamic method in a broad range of mole fractions and temperatures from 250 to 335 K. For binaries containing alcohol, simple eutectic diagrams were observed with complete miscibility in the liquid phase. Only in the case of system [IL + n-propylbenzene] was mutual immiscibility with an upper critical solution temperature (UCST) with low solubility of the IL in the alcohol and high solubility of the alcohol in the IL detected. The basic thermal properties of pure IL, i.e., melting and glass-transition temperatures as well as enthalpy of melting, have been measured with differential scanning microcalorimetry technique (DSC). Well-known UNIQUAC, Wilson, NRTL, NRTL1, and NRTL2 equations have been fitted to obtain experimental data sets. For the system containing immiscibility gap [IL + n-propylbenzene], parameters of the equations have been derived only from SLE data. As a measure of goodness of correlations, root-mean square deviations of temperature have been used. These experimental results were compared to the previously measured binary systems with tetra- n-butylphosphonium methanesulfonate. Changing anion from methanesulfonate to p-toluenesulfonate decreases solubilities in systems with alcohols and increases the solubilities in binary systems with benzene and alkylbenzenes.

  16. Kinetics of Liquid-Phase Hydrogenation of Benzene in a Metal Hydride Slurry System Formed by M1Ni5 and Benzene

    Institute of Scientific and Technical Information of China (English)

    代世耀; 徐国华; 安越; 陈长聘; 陈立新; 王启东


    The kinetics of liquid-phase hydrogenation of benzene in misch metal nickel-five (M1Ni5) and benzene slurry system was studied by investigating the influences of the reaction temperature, pressure, alloy concentration and stirring speed on the mass transfer-reaction processes inside the slurry. The results show that the whole process is controlled by the reaction at the surface of the catalyst. The mass transfer resistance at gas-liquid interface and that from the bulk liquid phase to the surface of the catalyst particles are negligible. The apparent reaction rate is zero order for benzene concentration and first order for hydrogen concentration in the liquid phase. The kinetic model obtained fits the experimental data very well. The apparent activation energy of the hydrogen absorption reaction of M1Ni5-C6H6 slurry system is 42.16 kJ·mo1-1.

  17. Substituent and Solvent Effects on the Absorption Spectra of Cation-π Complexes of Benzene and Borazine: A Theoretical Study. (United States)

    Sarmah, Nabajit; Bhattacharyya, Pradip Kr; Bania, Kusum K


    Time-dependent density functional theory (TDDFT) has been used to predict the absorption spectra of cation-π complexes of benzene and borazine. Both polarized continuum model (PCM) and discrete solvation model (DSM) and a combined effect of PCM and DSM on the absorption spectra have been elucidated. With decrease in size of the cation, the π → π* transitions of benzene and borazine are found to undergo blue and red shift, respectively. A number of different substituents (both electron-withdrawing and electron-donating) and a range of solvents (nonpolar to polar) have been considered to understand the effect of substituent and solvents on the absorption spectra of the cation-π complexes of benzene and borazine. Red shift in the absorption spectra of benzene cation-π complexes are observed with both electron-donating groups (EDGs) and electron-withdrawing groups (EWGs). The same trend has not been observed in the case of substituted borazine cation-π complexes. The wavelength of the electronic transitions corresponding to cation-π complexes correlates well with the Hammet constants (σp and σm). This correlation indicates that the shifting of spectral lines of the cation-π complexes on substitution is due to both resonance and inductive effect. On incorporation of solvent phases, significant red or blue shifting in the absorption spectra of the complexes has been observed. Kamlet-Taft multiparametric equation has been used to explain the effect of solvent on the absorption spectra of complexes. Polarity and polarizability are observed to play an important role in the solvatochromism of the cation-π complexes.

  18. Steric effects of CO2 binding to transition metal-benzene complexes: a first-principles study

    CERN Document Server

    Bae, Hyeonhu; Lee, Hoonkyung


    Using density functional theory (DFT) calculations, we investigated the adsorption of CO2 molecules on 3d transition metal (TM)-benzene complexes. Our calculations show that the maximum number of CO2 molecules adsorbable on Sc or Ti atoms is three, but the 18-electron rule predicts it should be four. The 18-electron rule is generally successful in predicting the maximum H2 adsorption number for TM atoms including Sc or Ti atoms. We found that the 18-electron rule fails to correctly predict CO2 binding on Sc- or Ti-benzene complexes because CO2 binding, in contrast to H2 binding, requires additional consideration for steric hindrance due to the large bond length of CO2. We calculated the occupation function for CO2 using the Tolman cone angle, which shows that three CO2 molecules fully occupy the available space around Sc- and Ti-benzene complexes. This estimation is the same maximum CO2 adsorption number predicted by DFT calculations. Therefore, we propose that the occupation function for CO2 using the Tolman...

  19. A Study of Gas Diffusion Electrodes for the Coupled Reaction of Water Electrolysis and Electrocatalytic Benzene Hydrogenation

    Institute of Scientific and Technical Information of China (English)

    HuangHaiyan; YuYing; WangJing


    Gas diffusion electrodes are applied to the coupled reaction of water electrolysis and electrocatalytic benzene hydrogenation. The effects of the preparation conditions of electrodes, electrolyte acidity, the concentration of benzene and water vapor, and the flow rate of N2 are investigated by evaluating the efficiency of the current. Furthermore, the optimal operational conditions have been ascertained. The results of our experiment show that gas diffusion electrodes have good performance when the content of PTFE is 10% (wt) and that of Nation is 0.75mg/cm2. The optimal operational conditions are as follows: The temperature of electrolysis is 70℃, acidity 0.5tool/L, the concentration of benzene 26%,the concentration of vapor 10%, the flow rate of N2 80mL/min-240mL/min. The efficiency of the current can reach 35% under optimal operational conditions. Then, a conclusion can be drawn that gas diffusion electrodes can improve the rate of the coupled reaction effectively.

  20. Benzene toxicity of the occurrence of benzene in the ambient air of the Houston area

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Y.C.


    This study was conducted by either literature review or actual field survey. Results are summarized as follows: (1) long-term occupational exposure of workers to benzene vapor at levels of 3 to 7 ppM, 2 to 3 ppM and 1.6 ppM may result in a decreased level of leucocyte alkaline phosphates, an increased incidence of chromosome aberrations and an increased level of ALA in erythrocytes, respectively; (2) benzene is capable of causing fetotoxic effects in animals at levels as low as 10 ppM by volume; (3) exposure of animals to or less than 1 ppM benzene vapor may result in leucopenia, an inverse ratio of muscle antagonist chronaxy and a decreased level of ascorbic acid in fetus's and mother's liver as well as whole embryo; (4) benzene is causally associated with the increased incidence of pancytopenia, including unicytopenia, bicytopenia and aplastic anemia, and chromosome aberrations in occupational exposure population, and at best benzene must also be considered as a leukemogen; (5) since it can be emitted into the atmosphere from both man-made and natural sources, benzene in some concentrations is presented everywhere in the various compartments of the environment; (6) the findings of the emission of benzene from certain natural sources indicate that reducing benzene to a zero-level of exposure is theoretically impossible; (7) the annual average of benzene concentration detected in the Houston ambient air is 2.50 ppB, which is about 2.4 times higher than the nation-wide annual average exposure level and may have some health implications to the general public; and (8) in the Houston area, stationary sources are more important than mobile sources in contributing to benzene in the ambient air.

  1. How carbo-benzenes fit molecules in their inner core as do biologic ion carriers?

    KAUST Repository

    Turias, Francesc


    The present computational study complements experimental efforts to describe and characterize carbo-benzene derivatives as paradigms of aromatic carbo-mers. A long-lasting issue has been the possibility of the π-electron crown of the C18 carbo-benzene ring to fit metals or any chemical agents in its core. A systematic screening of candidate inclusion complexes was carried out by density functional theory calculations. Mayer bond order, aromaticity indices, and energy decomposition analyses complete the understanding of the strength of the host-guest interaction. The change in steric and electronic properties induced by the guest agent is investigated by means of steric maps. Substitution of H atoms at the carbo-benzene periphery by electron-withdrawing or electron-donating groups is shown to have a determining influence on the stability of the inclusion complex ions: while electronegative substituents enhance the recognition of cations, electropositive substituents do the same for anions. The results confirm the experimental failure hitherto to evidence a carbo-benzene complex. Nevertheless, the affinity of carbo-benzene for the potassium cation appears promising for the design of planar hydrocarbon analogues of biologic ion carriers. © 2015 Springer Science+Business Media New York.

  2. Ionic Liquid Catalyst Used in Deep Desulfuration of the Coking Benzene for Producing Sulfurless Benzene

    Institute of Scientific and Technical Information of China (English)

    ZHOU Xia-Ping; WANG Yan-Liang; MENG Fan-Wei; FAN Xing-Ming; QIN Song-Bo


    For the widening need of benzene used in organic synthesis, ionic liquid catalyst was prepared to study the process of deep desulfuration in the coking benzene. The result shows that the effect of de-thiophene by the ionic liquid catalyst (N-methyl imidazolium hydrogen sulfate [Hmim][HSO4]) is related to its acid function value.Hammett indicator was used to determine the acid function value H0 of the ionic liquid. It can be concluded that while the acid function value is in the range from -4 to -12, the ionic liquid catalyst can make the concentration certain acid quantity and strength, the ionic liquid catalyst helps to form alkyl thiophene through Friedel-Crafts reaction, which differs from the character of benzene and it is absolutely necessary for the separation and refinement of benzene. But overabundant quantity and higher acid value of [Hmim][HSO4] are more suitable for the side copolymerization of benzene, thiophene and alkene, thereby affecting repeated use of the ionic liquid catalyst([Hmim][HSO4]). In our research, thiophene derivant produced by desulfurization in the coking benzene was used as the polymer to provide the passing channel of the charges. The ionic liquid composition in poor performance after repeated use was made to prepare conductive material (resisting to static electricity) as an "electron-receiving" and "electron-giving" doping agent. The result shows that thiophene derivant after desulfuration in the coking benzene can be used to prepare doping conductive materials.

  3. 苯对小鼠骨髓细胞遗传效应的研究%Study on genetic toxicity of gaseous benzene to mouse bone marrow cells

    Institute of Scientific and Technical Information of China (English)

    于光艳; 陈强; 刘晓梅; 赵淑华; 孙志伟


    Objective To investigate the mechanism of genetic toxicity of gaseous benzene to mouse bone marrow cells and to provide an experimental basis for the discovery of early biomarkers among benzeneexposed population.Methods Male mice were randomly divided into control group and three benzene-exposed groups (6 mice per group).The control group was exposed to ambient air,and the three benzene-exposed groups were exposed to different concentrations of benzene (400,800,and 1 600 mg/m3) for 15 days,2 hours per day,in static inhalation chambers.At the end of the 15-day experimental period,the mice were killed.Bone marrow cells were separated from sacrificed mice,and superoxide dismutase (SOD) activity,glutathione peroxidase (GSH-Px) activity,myeloperoxidase (MPO) activity,and malondialdehyde (MDA) content were determined by biochemical methods.DNA damage was evaluated by micronucleus assay and single cell gel electrophoresis (SCGE).The expression of MPO protein was determined by immunocytochemistry.Results The SOD activities in different dose groups (88.67 ±13.58,73.64±4.50,and 67.63 ±5.42 U/mg prot) were significantly decreased as compared with the control group (119.98±9.42 U/mg prot) (P<0.01).Moreover,the SOD activities in medium-and high-dose groups were significantly lower than that of the low-dose group (P<0.05).The GSH-Px activities in medium-and high-dose groups (705.07±93.75 and 674.77±86.80 U/mg prot)were siguificantly decreased as compared with that of the control group (940.25±82.63 U/mg prot) (P<0.01),and the high-dose group had a significantly lower GSH-Px activity than the low-dose group (674.77±86.80 U/mg prot vs 833.98±130.64 U/mg prot,P<0.05).The MDA content of low-,medium-,and high-dose groups (22.42 ±2.67,22.38 ±3.02,and 27.66±2.89 nmol/mg prot) were significantly higher than that of the control group (12.35±1.58 nmol/mg prot) (P<0.01),and MDA content was significantly higher in the high-dose group than in the medium-and low

  4. Survey the Efficiency of Catalytic Ozonation Process with Carbosieve in the Removal of Benzene from Polluted Air Stream

    Directory of Open Access Journals (Sweden)

    M. Samarghandi


    Full Text Available Introduction & Objective: Benzene is one of the most common volatile organic compounds in the indoor and outdoor environments that has always been considered as one of the causes of air pollution. Thus before being discharged to the environment, it must be treated from pol-luted air stream. The aim of this study was to determine the efficiency of catalytic ozonation process with carbosieve in the removal of benzene from polluted air stream. Materials & Methods: The study was experimental in which catalytic ozonation process with carbosieve was used in the removal of benzene from polluted air stream. The experiments were carried out in a reactor with continuous system and the results of catalytic ozonation were compared with the results of single ozonation and carbosieve adsorbent .The sampling, benzene analyzing and determining of ozone concentration in samples were done with 1501 NMAM method by GC equipped with FID detector and iodometry , respectively. Results: The results of this study showed that the removal effectiveness of single ozonation process is averagely less than 19%. Also the efficiency of absorbent decreased with the con-centration increase of benzene.The increase ratio of efficiency in catalytic ozonation process to efficiency of carbosieve adsorbent was averagely 45%. Conclusion: With regard to high efficiency of catalytic ozonation process and increasing the benzene removal , the catalytic ozonation process is suggested as a promising and alternative technology for elimination of VOCs from the polluted air stream. (Sci J Hamadan Univ Med Sci 2014; 20 (4:303-311

  5. Conformation-resolved UV spectra of Pb(II) complexes: a gas phase study of the sandwich structures [Pb(toluene)2]2+ and [Pb(benzene)2]2+. (United States)

    Ma, Lifu; Takashima, Tsukiko; Koka, Joseph; Kimber, Helen J; Cox, Hazel; Stace, Anthony J


    Toxic heavy metals, such as Pb(2+), have become important targets for the development of efficient receptors that are capable of recognizing their presence as environmental and biological pollutants, and an important part of that receptor-metal characterization process is the provision of spectral evidence that identifies the presence of a metal ion. From results reported here on a combined experimental and theoretical study it is shown that, when complexed with aromatic ligands, Pb(2+) is capable of yielding structured UV spectra, which: (i) exhibit discrete electronic transitions that include significant contributions from the metal ion; (ii) are very sensitive to the electronic properties of coordinating ligands; and (iii) are sensitive to subtle changes in coordination geometry. Two aromatic sandwich complexes, [Pb(benzene)2](2+) and [Pb(toluene)2](2+) have been prepared in the gas phase and their UV action spectra recorded from ions held and cooled in an ion trap. Whilst [Pb(benzene)2](2+) exhibits a spectrum with very little detail, that recorded for [Pb(toluene)2](2+) reveals a rich structure in the wavelength range 220-280 nm. Theory in the form of density functional theory (DFT) shows that both types of complex take the form of hemidirected structures, and that [Pb(toluene)2](2+) can adopt three distinct conformers depending upon the relative positions of the two methyl groups. Further calculations, using adiabatic time-dependent DFT to assign electronic transitions, provide evidence of individual [Pb(toluene)2](2+) conformers having been resolved in the experimental spectrum. Of particular significance for the development of methods for identifying Pb(2+) as an environmental or biological pollutant, is the observation that there are distinct ligand-to-metal charge transfer transitions in the UV that are sensitive to both the geometry and the electronic characteristics of molecules that accommodate the metal ion.

  6. Evaluation of seawater contamination with benzene, toluene and xylene in the Ubatuba north coast, SP region, and study of their removal by ionizing radiation; Avaliacao da contaminacao da agua do mar por benzeno, tolueno e xileno na regiao de Ubatuba, litoral norte (SP) e estudo da degradacao destes compostos por radiacao ionizante

    Energy Technology Data Exchange (ETDEWEB)

    Almeida, Kelly Cristina Santana de


    A major concern with leaking petroleum is the environmental contamination by the toxic and low water-soluble components such as benzene, toluene, and xylenes (BTX). These hydrocarbons have relatively high pollution potential because of their significant toxicity. The objective of this study was to evaluate the contamination of seawater by the main pollutants of the output and transport of petroleum, such as benzene, toluene, and xylene, and their removal by the exposure to the ionizing radiation. The studied region was Ubatuba region, SP, between 23 deg 26'S and 23 deg 46'S of latitude and 45 deg 02'W and 45 deg 11'W of longitude, area of carry and output of petroleum, and samples were collected from November, 2003 to July, 2005. For BTX in seawater analysis, the Purge and Trap concentrator with FIDGC detector showed significantly higher sensibility than Head Space concentrator with MSGC detector. The minimal detected limits (MDL) obtained at FIDGC were of 0.50 {mu}g/L for benzene, 0.70 {mu}g/L for toluene, and 1.54 {mu}g/L for xylene, and the obtained experimental variability was 15%. While the concentrator type Headspace system with MS detector showed higher MLD, about of 9.30 mg/L for benzene, 8.50 mg/L for toluene, and 9.80 mg/L for xylene, and 10% of experimental variability. In the studied area the benzene concentration varied from 1.0 {mu}g/L to 2.0 {mu}g/L, the concentration of toluene varied from < 0.70 {mu}g/L to 3.24 {mu}g/L and the maximum value of xylene observed was of 2.92 {mu}g/L. The seawater samples contaminated with BTX standard and exposed to ionizing radiation using a source of {sup 60}Co, presented a removal from 10% to 40% of benzene at 20 kGy absorbed doses and concentration of 35.1 mg/L and 70.2 mg/L, respectively; from 20% to 60% of toluene removal with 15 kGy absorbed dose and from 20% to 80% of xylene with 15 kGy absorbed dose in similar concentrations. (author)

  7. Evaluating the impact of ambient benzene vapor concentrations on product water from Condensation Water From Air technology. (United States)

    Kinder, Katherine M; Gellasch, Christopher A; Dusenbury, James S; Timmes, Thomas C; Hughes, Thomas M


    Globally, drinking water resources are diminishing in both quantity and quality. This situation has renewed interest in Condensation Water From Air (CWFA) technology, which utilizes water vapor in the air to produce water for both potable and non-potable purposes. However, there are currently insufficient data available to determine the relationship between air contaminants and the rate at which they are transferred from the air into CWFA untreated product water. This study implemented a novel experimental method utilizing an environmental test chamber to evaluate how air quality and temperature affects CWFA untreated product water quality in order to collect data that will inform the type of water treatment required to protect human health. This study found that temperature and benzene air concentration affected the untreated product water from a CWFA system. Benzene vapor concentrations representing a polluted outdoor environment resulted in benzene product water concentrations between 15% and 23% of the USEPA drinking water limit of 5μg/l. In contrast, product water benzene concentrations representing an indoor industrial environment were between 1.4 and 2.4 times higher than the drinking water limit. Lower condenser coil temperatures were correlated with an increased concentration of benzene in the product water. Environmental health professionals and engineers can integrate the results of this assessment to predict benzene concentrations in the product water and take appropriate health protective measures.

  8. Room temperature ionic liquid in confined media: a temperature dependence solvation study in [bmim][BF4]/BHDC/benzene reverse micelles. (United States)

    Pramanik, Rajib; Ghatak, Chiranjib; Rao, Vishal Govind; Sarkar, Souravi; Sarkar, Nilmoni


    In this work, we reported a detailed study of the solvation dynamics of coumarin-480 in [bmim][BF(4)]/BHDC/benzene reverse micelles (RMs) with varying [bmim][BF(4)]/BHDC molar ratio (R) 1.00, 1.25, 1.50, and also study the solvation dynamics at five different temperatures from 15 to 35 °C RMs at [bmim][BF(4)]/BHDC molar ratio 1.25 for the first time. The average solvation time constant becomes slightly faster with the increase in R values at a temperature 25 °C. The solvation dynamics of the RMs with R value 1.25 becomes faster with the increase in temperature. We have also investigated temperature-dependent solvation dynamics in neat [bmim][BF(4)]. The solvation dynamics in neat [bmim][BF(4)] has a substantial temperature effect but for the [bmim][BF(4)]/BHDC/benzene RMs the temperature effect on the solvation dynamics is not that significant. Time-resolved fluorescence anisotropy studies reveal a decrease in the rotational restriction on the probe with increasing temperature. Wobbling-in-cone analysis of the anisotropy data also supports this finding.

  9. Electrochemical Studies of 1,4-Bis[2-(2-pyridyl)-vinyl] Benzene and 1,4-Bis[2-(4-pyridyl) vinyl] Benzene Laser Dyes via Cyclic Voltammetry, Convolutive Voltammetry and Digital Simulation Methods

    Institute of Scientific and Technical Information of China (English)

    EL-DALY, Samy A; EL-HALLAG,Ibrahirn S; EBEED, Ezeiny M; GHONEIM, Mohamed M


    Electrochemical properties of two diolefinic laser dyes namely 1,4-bis[2-(2-pyddyl)-vinyl] benzene (2PVB) and 1,4-bis[2-(4-pyridyl) vinyl] benzene (4PVB) have been investigated using cyclic voltammetry and convolutive voltammetry combined with digital simulation at a platinum electrode in 0.1 mol/L tetrabutyl ammonium perchlo-rate (TBAP) in the two different solvents acetonitrile (CH3CN) and dimethylformamide (DMF). The species were reduced via consumption of two sequential electrons to form radical anion and dianion. In switching the potential to positive direction, the two compounds were oxidized by loss of one electron, which was followed by a fast isomeri-sation process. The electrode reaction pathway and the electrochemical parameters of the investigated compounds were determined using cyclic voltammetry. The extracted electrochemical parameters were verified and confirmed via digital simulation and convolutive voltammetry methods.

  10. Experimental studies of magnetic perovskites (United States)

    Golovanov, Vladimir Valentinovich


    The present work addresses the phenomenon of Giant Magnetoresistance (GMR) and the role of Jahn-Teller distortion in the conduction mechanism of GMR materials. For this purpose, GMR and related perovskites are studied experimentally using infrared reflection spectroscopy, synchrotron x-ray diffraction, and electrical transport measurements. Reflectivity and x-ray diffraction studies of a vacancy doped rhombohedrally distorted GMR material, La0.936Mn0.982O3, indicate the presence of dynamic Jahn-Teller distortion above the magnetic ordering temperature (Tc = 225K) and a substantial reduction of the distortion below Tc. In particular, above Tc, the optical conductivity of large single crystals of the material shows the broad peak around 10,000 cm-1, which shifts towards zero frequency as the ferromagnetic state develops. The peak is attributed to the Jahn-Teller splitting of the two-fold degenerate eg level. Powder x-ray diffraction measurements performed on the same material reveal a sharp 3% reduction of the rhombohedral distortion at the magnetic ordering temperature. This reduction reflects the decrease in the magnitude of the dynamic Jahn-Teller distortion at the magnetic ordering. The transport and magnetic measurements on non Jahn-Teller active La1-xSrxCoO3 perovskites show much lower magnetoresistance, compatible with the conventional double-exchange theory. The relatively high values of magnetoresistance for low doped (x ≤ 0.15) compounds at low temperatures are also interpreted in terms of the double-exchange model.

  11. On the mechanistic differences of benzene-induced leukemogenesis between wild type and p53 knockout mice

    Energy Technology Data Exchange (ETDEWEB)

    Hirabayashi, Yoko; Yoon, Byung-Il; Kawasaki, Yasushi; Li, Guang-Xun; Kanno, Jun; Inoue, Tohru [National Inst. of Health Sciences, Tokyo (Japan)


    Leukemia induction by benzene inhalation was first reported by Le Noire in 1887, described multiple cases of leukemia among Parisian cobblers. However, experimental induction of leukemia by benzene exposure was not succeeded for a hundred years, until Snyder et al. and our group reported it nearly 20 years ago. Nevertheless, the mechanistic background of benzene-induced leukemia was still an enigma until recently a benzene-induced peculiar cell kinetics of the stem/progenitor cells has been elucidated by our study, demonstrated a marked repeated oscillatory decrease in peripheral blood and bone marrow (BM) cellularity during and after benzene exposure, which epigenetically preceded and developed the leukemia more than a year later. We utilized the BUUV (bromodeoxyuridine + UV exposure) method to study stem/progenitor cell kinetics during and/or after benzene exposure. Using these methods, we were able to measure the labeling rate, cycling fraction of clonogenic progenitor cells, and other cell cycle parameters. The cycling fraction of stem/progenitor cells was found not to turn into an active hematopoiesis but to remain low during benzene inhalation and further we found evidence that the cycling fraction depression may be mediated in part by a slowing of stem/progenitor cell cycling perse by up-regulation of p21. The benzene induced leukemogenicity between mice carrying wild-type p53 and mice lacking p53 seem to differ from one another. In the case of p53 knockout mouse, DNA damage such as weak mutagenicity and or chromosomal damages are retained, and those damages participated in the induction of a consequent activation of proto-oncogenes and the like, which led cells to further neoplastic changes. In contrast, in the case of wild type mice, a dramatic oscillational change in the cell cycle of the stem cell compartment seems to be an important factor for mice carrying the p53 gene. (author)

  12. Atmospheric pressure ionization and gas phase ion mobility studies of isomeric dihalogenated benzenes using different ionization techniques (United States)

    Borsdorf, H.; Nazarov, E. G.; Eiceman, G. A.


    Ion mobility spectrometry (IMS) featuring different ionization techniques was used to analyze isomeric ortho-, meta- and para-dihalogenated benzenes in order to assess how structural features affect ion formation and drift behavior. The structure of the product ions formed was investigated by atmospheric pressure chemical ionization (APCI) mass spectrometry (MS) and IMS-MS coupling. Photoionization provided [M]+ ions for chlorinated and fluorinated compounds while bromine was cleaved from isomers of dibromobenzene and bromofluorobenzene. This ionization technique does not permit the different isomers to be distinguished. Comparable ions and additional clustered ions were obtained using 63Ni ionization. Depending on the chemical constitution, different clustered ions were observed in ion mobility spectra for the separate isomers of dichlorobenzene and dibromobenzene. Corona discharge ionization permits the most sensitive detection of dihalogenated compounds. Only clustered product ions were obtained. Corona discharge ionization enables the classification of different structural isomers of dichlorobenzene, dibromobenzene and bromofluorobenzene.

  13. Mode-coupling study on the dynamics of hydrophobic hydration II: Aqueous solutions of benzene and rare gases. (United States)

    Yamaguchi, T; Matsuoka, T; Koda, S


    The dynamic properties of both the solute and solvent of the aqueous solution of benzene, xenon and neon are calculated by the mode-coupling theory for molecular liquids based on the interaction-site model. The B-coefficients of the reorientational relaxation and the translational diffusion of the solvent are evaluated from their dependence on the concentration of the solute, and the reorientational relaxation time of water within the hydration shell is estimated based on the two-state model. The reorientational relaxation times of water in the bulk and within the hydration shell, that of solute, and the translational diffusion coefficients of solute and solvent, are calculated at 0-30 degrees C. The temperature dependence of these dynamic properties is in qualitative agreement with that of NMR experiment reported by Nakahara et al. (M. Nakahara, C. Wakai, Y. Yoshimoto and N. Matubayasi, J. Phys. Chem., 1996, 100, 1345-1349, ref. 36), although the agreement of the absolute values is not so good. The B-coefficients of the reorientational relaxation times for benzene, xenon and neon solution are correlated with the hydration number and the partial molar volume of the solute. The proportionality with the latter is better than that with the former. These results support the mechanism that the retardation of the mobility of water is caused by the cavity formation of the solute, as previously suggested by us (T. Yamaguchi, T. Matsuoka and S. Koda, J. Chem. Phys., 2004, 120, 7590-7601, ref. 34), rather than the conventional one that the rigid hydration structure formed around the hydrophobic solute reduces the mobility of water.

  14. Genotoxicity of intermittent co-exposure to benzene and toluene in male CD-1 mice. (United States)

    Wetmore, Barbara A; Struve, Melanie F; Gao, Pu; Sharma, Sheela; Allison, Neil; Roberts, Kay C; Letinski, Daniel J; Nicolich, Mark J; Bird, Michael G; Dorman, David C


    Benzene is an important industrial chemical. At certain levels, benzene has been found to produce aplastic anemia, pancytopenia, myeloblastic anemia and genotoxic effects in humans. Metabolism by cytochrome P450 monooxygenases and myeloperoxidase to hydroquinone, phenol, and other metabolites contributes to benzene toxicity. Other xenobiotic substrates for cytochrome P450 can alter benzene metabolism. At high concentrations, toluene has been shown to inhibit benzene metabolism and benzene-induced toxicities. The present study investigated the genotoxicity of exposure to benzene and toluene at lower and intermittent co-exposures. Mice were exposed via whole-body inhalation for 6h/day for 8 days (over a 15-day time period) to air, 50 ppm benzene, 100 ppm toluene, 50 ppm benzene and 50 ppm toluene, or 50 ppm benzene and 100 ppm toluene. Mice exposed to 50 ppm benzene exhibited an increased frequency (2.4-fold) of micronucleated polychromatic erythrocytes (PCE) and increased levels of urinary metabolites (t,t-muconic acid, hydroquinone, and s-phenylmercapturic acid) vs. air-exposed controls. Benzene co-exposure with 100 ppm toluene resulted in similar urinary metabolite levels but a 3.7-fold increase in frequency of micronucleated PCE. Benzene co-exposure with 50 ppm toluene resulted in a similar elevation of micronuclei frequency as with 100 ppm toluene which did not differ significantly from 50 ppm benzene exposure alone. Both co-exposures - 50 ppm benzene with 50 or 100 ppm toluene - resulted in significantly elevated CYP2E1 activities that did not occur following benzene or toluene exposure alone. Whole blood glutathione (GSH) levels were similarly decreased following exposure to 50 ppm benzene and/or 100 ppm toluene, while co-exposure to 50 ppm benzene and 100 ppm toluene significantly decreased GSSG levels and increased the GSH/GSSG ratio. The higher frequency of micronucleated PCE following benzene and toluene co-exposure when compared with mice exposed to

  15. Study of degradation of trace benzene in water by 185 nm UV light and oxidation technique%185nm紫外光/氧化协同降解水体中微量苯的研究

    Institute of Scientific and Technical Information of China (English)

    陆军; 朱承驻


    The degradation of trace benzene in water was studied by using 185 nm UV light and oxidation technique. The influence of concentration of benzene, degradation time, pH value of solution, and oxidants on the degradation of benzene was investigated. The degradation products were analyzed by using GC/MS method and the degradation mechanism was presented. The results showed that the trace benzene was effectively degradated by 185 nm UV light and oxidation technique, and after treating for 3 min, the degradation efficiency of CODCr in benzene solution reached above 95% when K2S2O8 was added.%文章利用185 nm紫外光/氧化协同降解技术对水体中微量苯的降解情况进行了研究,考察了溶液中苯的质量浓度、光解时间、溶液pH值以及加入氧化剂等对苯降解的影响,对光解产物进行了分析,并对其降解机理进行了探讨.研究结果表明,该技术能有效降解水体中微量苯,处理3 min时加入K2SO8的苯溶液的CODcr的去除率可达到95%以上.

  16. Comparative Study of the Intermolecular Dynamics of Benzene/Ionic Liquid Mixtures and Benzyl Functionalized Ionic Liquids: Femtosecond OKE Spectroscopic Measurements (United States)

    Quitevis, Edward; Xue, Lianjie; Tamas, George


    Ionic liquids (ILs) are salts with melting points below 100 °C that are comprised of an organic cation and an inorganic or organic anion. There is great interest in obtaining a molecular level understanding of their unique physical and chemical properties, of which one of them is their ability, despite being inherently polar liquids, to dissolve large quantities of nonpolar aromatic compounds. In order to understand further the solvation of aromatic molecules in ILs, we have performed optical effect (OKE) spectroscopic measurements on 1-benzyl-3-methylimidazolum bistriflate, 1,3-dibenzylimidazolum bistriflate and the corresponding 1:1 and 2:1 benzene/1,3-dimethylimazolium bistrifate (C6H6/C1C1) mixtures. In contrast to being free in benzene/IL mixtures, the benzene rings are tethered to the imidazolium ring via methylene linkages in the case of first two ILs. The intermolecular Kerr spectra indicate that the motion of the benzene rings becomes increasingly more restricted in going from neat benzene to benzene dissolved in 1,3-dimethylimazolium bistrifate to benzene rings tethered to the imidazolium ring. This restriction causes the Kerr spectra effectively to shift to higher frequency in going from neat liquid benzene to C6H6/C1C1 mixtures to benzylimidazolium ILs. This work was supported by NSF Grant CHE-1153077.

  17. Development of microbial engineered whole-cell systems for environmental benzene determination. (United States)

    Di Gennaro, P; Bruzzese, N; Anderlini, D; Aiossa, M; Papacchini, M; Campanella, L; Bestetti, G


    This paper reports the development of two recombinant bacterial systems that can be used to monitor environmental benzene contamination based on Escherichia coli, which carry genes coding for benzene dioxygenase and benzene dihydrodiol dehydrogenase from Pseudomonas putida MST. E. coli strains express these two enzymes under the control of the Ptac promoter or without any induction. These activities can be detected electrochemically or colorimetrically and used to monitor benzene pollution in environmental air samples collected from an oil refinery assessing benzene by different laboratory experimental procedures. The procedures involving whole-cell bioassays determine the concentration of benzene through benzene dioxygenase activity, which allows for direct correlation of oxygen consumption, and through the benzene dihydrodiol dehydrogenase that causes catechol accumulation and restores NADH necessary for the activity of the first enzyme. Oxygen consumption and catechol production deriving from both enzymatic activities are related to benzene concentration and their measurements determined the sensitivity of the system. The results indicated that the sensitivity was enough to detect the benzene vapor at a lower concentration level of 0.01 mM in about 30 min. The possibility for on-line monitoring of benzene concentration by our new recombinant cells results from the fact that no particular treatment of environmental samples is required. This is a major advantage over other biosensors or assays. Moreover, the development of microbial cells that did not require any addition or effectors for the transcription of the specific enzymes, allowed these systems to be more versatile in automated environmental benzene monitoring.

  18. Benzene as a Chemical Hazard in Processed Foods (United States)

    Salviano dos Santos, Vânia Paula; Medeiros Salgado, Andréa; Guedes Torres, Alexandre; Signori Pereira, Karen


    This paper presents a literature review on benzene in foods, including toxicological aspects, occurrence, formation mechanisms, and mitigation measures and analyzes data reporting benzene levels in foods. Benzene is recognized by the IARC (International Agency for Research on Cancer) as carcinogenic to humans, and its presence in foods has been attributed to various potential sources: packaging, storage environment, contaminated drinking water, cooking processes, irradiation processes, and degradation of food preservatives such as benzoates. Since there are no specific limits for benzene levels in beverages and food in general studies have adopted references for drinking water in a range from 1–10 ppb. The presence of benzene has been reported in various food/beverage substances with soft drinks often reported in the literature. Although the analyses reported low levels of benzene in most of the samples studied, some exceeded permissible limits. The available data on dietary exposure to benzene is minimal from the viewpoint of public health. Often benzene levels were low as to be considered negligible and not a consumer health risk, but there is still a need of more studies for a better understanding of their effects on human health through the ingestion of contaminated food. PMID:26904662

  19. Benzene as a Chemical Hazard in Processed Foods

    Directory of Open Access Journals (Sweden)

    Vânia Paula Salviano dos Santos


    Full Text Available This paper presents a literature review on benzene in foods, including toxicological aspects, occurrence, formation mechanisms, and mitigation measures and analyzes data reporting benzene levels in foods. Benzene is recognized by the IARC (International Agency for Research on Cancer as carcinogenic to humans, and its presence in foods has been attributed to various potential sources: packaging, storage environment, contaminated drinking water, cooking processes, irradiation processes, and degradation of food preservatives such as benzoates. Since there are no specific limits for benzene levels in beverages and food in general studies have adopted references for drinking water in a range from 1–10 ppb. The presence of benzene has been reported in various food/beverage substances with soft drinks often reported in the literature. Although the analyses reported low levels of benzene in most of the samples studied, some exceeded permissible limits. The available data on dietary exposure to benzene is minimal from the viewpoint of public health. Often benzene levels were low as to be considered negligible and not a consumer health risk, but there is still a need of more studies for a better understanding of their effects on human health through the ingestion of contaminated food.

  20. Photovoltaic plants: an experimental study

    Energy Technology Data Exchange (ETDEWEB)

    Cirillo, E.; Fato, I.; Lazzarin, R.

    A photovoltaic unit, designed at the University of Bari and already in operation, is described as well as the methodology followed to measure the main characteristic parameters of its operation. The experimental results, compared with those obtained by applying semi-empirical calculations, suggest that load intermittence should be taken into account by introducing a parameter (N) into the calculation, and that intervention of the solar section control device should be considered.

  1. Can Cooper pairs in benzene lead to Efimov states? (United States)

    Squire, R. H.; March, N. H.; Rubio, A.


    Cooper pairs have been experimentally verified in benzene at 38.3 eV. We have proposed previously that the six most loosely bound electrons in benzene form three equivalent Cooper pairs. We further propose in this manuscript that these three weakly interacting bosons (Cooper pairs) should form an infinite number of Efimov states (possibly Booromean rings) which is what a photon of high energy will then encounter.

  2. Metagenomic and proteomic analyses to elucidate the mechanism of anaerobic benzene degradation

    Energy Technology Data Exchange (ETDEWEB)

    Abu Laban, Nidal [Helmholtz (Germany)


    This paper presents the mechanism of anaerobic benzene degradation using metagenomic and proteomic analyses. The objective of the study is to find out the microbes and biochemistry involved in benzene degradation. Hypotheses are proposed for the initial activation mechanism of benzene under anaerobic conditions. Two methods for degradation, molecular characterization and identification of benzene-degrading enzymes, are described. The physiological and molecular characteristics of iron-reducing enrichment culture are given and the process is detailed. Metagenome analysis of iron-reducing culture is presented using a pie chart. From the metagenome analysis of benzene-degrading culture, putative mobile element genes were identified in the aromatic-degrading configurations. Metaproteomic analysis of iron-reducing cultures and the anaerobic benzene degradation pathway are also elucidated. From the study, it can be concluded that gram-positive bacteria are involved in benzene degradation under iron-reducing conditions and that the catalysis mechanism of putative anaerobic benzene carboxylase needs further investigation.

  3. Synthesis, biological evaluation, and molecular docking studies of novel 1-benzene acyl-2-(1-methylindol-3-yl)-benzimidazole derivatives as potential tubulin polymerization inhibitors. (United States)

    Wang, Yan-Ting; Qin, Ya-Juan; Yang, Na; Zhang, Ya-Liang; Liu, Chang-Hong; Zhu, Hai-Liang


    A series of 1-benzene acyl-2-(1-methylindol-3-yl)-benzimidazole derivatives were designed, synthesized and evaluated as potential tubulin polymerization inhibitors and for the cytotoxicity against anthropic cancer cell lines. Among the novel compounds, compound 11f was demonstrated the most potent tubulin polymerization inhibitory activity (IC50 = 1.5 μM) and antiproliferative activity against A549, HepG2 and MCF-7 (GI50 = 2.4, 3.8 and 5.1 μM, respectively), which was compared with the positive control colchicine and CA-4. We also evaluated that compound 11f could effectively induce apoptosis of A549 associated with G2/M phase cell cycle arrest. Docking simulation and 3D-QSAR model in these studies provided more information that could be applied to design new molecules with more potent tubulin inhibitory activity.

  4. Experimental study of MWEDM technology

    Institute of Scientific and Technical Information of China (English)

    DI Shi-chun; HUANG Rui-ning; CHI Guan-xin; ZHAO Wan-sheng


    This work deals with an experimental investigation of the machining characteristics of Micro Wire Electrical Discharge Machining (MWEDM). The MWEDM process consists of only one cutting operation varying with machining conditions. Experimental results show that the peak current and pulse duration have an obvious influence on surface roughness and machining time, and they also have an optimum value for the highest cutting speed. The servo reference voltage influences the surface roughness and machining time as well. In particular,the surface characteristics of work-pieces and a micro wire electrode were analyzed in detail too. Utilizing a micro wire electrode with diameter 30μm, MWEDM can machine a micro slot 38μm wide, which proves that the discharge gap can be controlled not more than 4μm. It can also machine micro gears respectively with a module 40μm, thickness 1mm, and a module 100μm, thickness 3.5mm. All kinds of micro shaped holes and complex micro parts can be easily machined as well.

  5. Urinary t,t-muconic acid, S-phenylmercapturic acid and benzene as biomarkers of low benzene exposure. (United States)

    Fustinoni, Silvia; Buratti, Marina; Campo, Laura; Colombi, Antonio; Consonni, Dario; Pesatori, Angela C; Bonzini, Matteo; Farmer, Peter; Garte, Seymour; Valerio, Federico; Merlo, Domenico F; Bertazzi, Pier A


    This research compared the capability of urinary trans,trans-muconic acid (t,t-MA), S-phenylmercapturic acid (S-PMA) and benzene excreted in urine (U-benzene) to monitor low benzene exposure and evaluated the influence of smoking habit on these indices. Gasoline attendants, urban policemen, bus drivers and two groups of referents working in two large Italian cities (415 people) were studied. Median benzene exposure was 61, 22, 21, 9 and 6 microg/m3, respectively, with higher levels in workers than in referents. U-benzene, but not t,t-MA and S-PMA, showed an exposure-related increase. All the biomarkers were strongly influenced by cigarette smoking, with values up to five-fold higher in smokers compared to non-smokers. In conclusion, in the range of investigated benzene exposure (<478 microg/m3 or <0.15 ppm), the smoking habit may be regarded as a major source of benzene intake; among the study indices, U-benzene is the marker of choice for the biological monitoring of occupational and environmental exposure.

  6. Exploring the C-X…π Halogen Bonding Motif: An Infrared and Raman Study of the Complexes of CF3X (X = Cl, Br and I with the Aromatic Model Compounds Benzene and Toluene

    Directory of Open Access Journals (Sweden)

    Wouter A. Herrebout


    Full Text Available The formation of halogen bonded complexes formed between the trifluorohalomethanes CF3Cl, CF3Br and CF3I and the Lewis bases benzene and toluene at temperatures below 150K was investigated using FTIR and Raman spectroscopy. Experiments using liquid krypton as solvent show that for both CF3Br and CF3I substantial fractions of the monomers can be involved in 1:1 complexes. In addition, weak absorptions illustrating the formation of 2:1 complexes between CF3I and benzene are observed. Using spectra recorded at temperatures between 120 and 140 K, observed information on the relative stability was obtained for all complexes by determining the complexation enthalpies in solution. The resulting values for CF3Br.benzene, CF3I.benzene and (CF3I2.benzene are −6.5(3, −7.6(2 and −14.5(9 kJ mol−1. The values for CF3Br.toluene and CF3I.toluene are −6.2(5 and −7.4(5 kJ mol−1. The experimental complexation enthalpies are compared with theoretical data obtained by combining results from MP2/aug-cc-pVDZ(-PP and MP2/aug-cc-pVTZ(-PP ab initio calculations, from statistical thermodynamical calculations and from Monte Carlo Free Energy Perturbation simulations. The data are also compared with results derived for other C-X···π halogen bonded complexes involving unsaturated Lewis bases such as ethene and ethyne.

  7. Toxicogenomic analysis of gene expression changes in rat liver after a 28-day oral benzene exposure

    NARCIS (Netherlands)

    Heijne, W.H.M.; Jonker, D.; Stierum, R.H.; Ommen, B. van; Groten, J.P.


    Benzene is an industrial chemical, component of automobile exhaust and cigarette smoke. After hepatic bioactivation benzene induces bone marrow, blood and hepatic toxicity. Using a toxicogenomics approach this study analysed the effects of benzene at three dose levels on gene expression in the liver

  8. In-situ Investigation of BBr_3/benzene Solution by Fourier Transformation Infrared Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    YU Li-li; GAI Li-gang; CUI De-Hang; WANG Qi-long


    By means of the in-situ Fourier transformation infrared spectroscopy(FTIR), the properties of BBr_3/ benzene solution, which is usually used as the reactant and solution to synthesize BN by benzene-thermal method, have been investigated. The results show that there are some side reactions between BBr_3 and benzene: (1) BBr_3 as an electron-deficient molecule reacts with benzene at room temperature; (2) below 100℃, substitution of Br atom for H atom of benzene(ring-H) dominates in BBr_3/benzene solution; (3) cracking of benzene ring occurs at a temperature above 100℃; (4) decomposition of benzene molecules and formation of long-chain aliphatic compounds feature the spectra of BBr_3/benzene solution collected at above 160℃. They are unfavor for BN to form when BBr_3 is excessive in the synthesis of BN by benzene-thermal route. On the basis of the experimental results, a coordination reaction mechanism via a η~2-C_6H_6 binding mode in BBr_3/benzene solution is suggested.

  9. Modeling of Pervaporation Separation Benzene from Dilute Aqueous Solutions Through Polydimethylsiloxane Membranes

    Institute of Scientific and Technical Information of China (English)

    彭福兵; 姜忠义


    A modified solution-diffusion model was established based on Flory-Huggins thermodynamic theory and Fujita's free volume theory. This model was used for description of the mass transfer of removal benzene from dilute aqueous solutions through polydimethylsiloxane (PDMS) membranes. The effect of component concentration on the interaction parameter between components, that of the polymer membrane on the selectivity to benzene, and that of feed concentration and temperature on the permeation flux and separation factor of benzene/water through PDMS membranes were investigated. Calculated pervaporation fluxes of benzene and water were compared with the experimental results and were in good agreement with the experimental data.

  10. Pressure Dependence of Molar Volume near the Melting Point in Benzene

    Institute of Scientific and Technical Information of China (English)


    The pressure dependence of the molar volume was at constant temperatures close to the melting point in benzene. The molar volume of benzene was calculated using experimental data for the thermal expansivity for constant temperatures of 25℃, 28.5℃, 40℃, and 51℃ at various pressures for both the solid and liquid phases. The predictions are in good agreement with the observed volumes in both the solid and liquid phases of benzene. The predicted values of the molar volume for a constant temperature of 28.5℃ in the liquid phase of benzene agree well with experimental data in the literature.

  11. Behavioral changes in mice following benzene inhalation. (United States)

    Evans, H L; Dempster, A M; Snyder, C A


    Although benzene is an important occupational health hazard and a carcinogen, the possibility that behavioral changes may forewarn of the later-occurring hematological changes has not been investigated. A time-sampling protocol was used to quantify the occurrence of 7 categories of behavior in the homecage following daily 6-hr exposures to two strains of adult mice (CD1 and C57BL/6J). The behavioral categories were stereotypic behavior, sleeping, resting, eating, grooming, locomotion, and fighting. The inhalation exposures were designed to reflect occupational exposure. Dynamic vapor exposure techniques in standard inhalation chambers were employed. Exposure to 300 or 900 ppm benzene increased the occurrence of eating and grooming and reduced the number of mice that were sleeping or resting. The responses to benzene of both the CD1 and the C57 strains were similar. The positive findings with benzene inhalation indicate the utility of behavioral investigations into the toxicology of inhaled organic solvents. The methods described herein illustrate an objective observation of animal behavior that is capable of documenting toxicity and of guiding detailed follow-up studies aimed at mechanism of action.

  12. Molecular dynamics simulation of benzene-propene-cumene mixtures in different phases. (United States)

    Yang, Xiaofeng; Qin, Zhangfeng; Wang, Guofu; Wang, Jianguo


    Molecular dynamics simulations have been performed to study the microscopic configuration and dynamic behavior of mixtures of benzene, propene, and cumene for the cumene synthesis process. The comparisons have been made for the intermolecular radial distribution functions of the binary and ternary mixtures at the conditions that are near, below, and above their respective critical points. The results have shown that in both binary and ternary mixtures propene molecules have a small tendency to cluster in the liquid state, but at supercritical conditions they tend to be uniformly distributed. Contrary to propene, cumene molecules have a tendency to cluster in ternary mixtures. A moderate local density augmentation is also found in the benzene-propene binary supercritical fluid. The excess functions for benzene-propene binary mixtures have shown that there exists an enhancement of the potential energy when benzene mixes with propene. This enhancement provides a rational explanation for the experimental critical properties, which exhibit the behavior of the nonmonotonous dependence of critical pressure on compositions.

  13. Experimental studies of neutrino oscillations

    CERN Document Server

    Kajita, Takaaki


    The 2015 Nobel Prize in physics has been awarded to Takaaki Kajita and Arthur McDonald "for the discovery of neutrino oscillations, which shows that neutrinos have mass". Takaaki Kajita of Tokyo University is a Japanese physicist, known for neutrino experiments at the Kamiokande and its successor, Super-Kamiokande. This volume of collected works of Kajita on neutrino oscillations provides a good glimpse into as well as a record of the rise and the role of Asian research in the frontiers of neutrino physics. Japan is now a major force in the study of the 3 families of neutrinos. Much remains to be done to clarify the Dirac vs. Majorana nature of the neutrino, and the cosmological implications of the neutrino. The collected works of Kajita and his Super-Kamiokande group will leave an indelible foot-print in the history of big and better science.


    Directory of Open Access Journals (Sweden)

    Cuzdriorean Dan Dacian


    Full Text Available This empirical study extends the study conducted by Vladu, Grosanu and Cuzdriorean (2012 and reached similar conclusions. This particular research was conducted with the scope of assessing the impact of: positive bias, persuasive language, creative visual manipulation and performance comparisons over the unsophisticated users of accounting opinion. We have chosen this particular category since retail investors have been identified as relying on the information provided in corporate annual reports for decision making (Wills, 2008. Based on their relative inexperience and limited knowledge of these investors it is plausible that they can be mislead easily comparing to more sophisticated users of accounting information, as financial analysts. The main argument for conducting such a research is the fact that little research was conducted so far and the effects of creative disclosure on investment decision cannot be assessed so far. Based on this, we conducted a laboratory experiment where participants where provided with an informational set of financial data and required to make an investment decision. Our results document that the users perceptions is strongly affected by creative disclosure, contradictory with previous results documented in the literature, that their opinion cannot be influenced since they relay mostly on numerical information and less on the narrative segments of the financial statements. Even if our sample compressed few participants, we consider the results conclusive. A further research can extend the sample and test if our research hypothesis can be validated. Another possible spring of research can deal with the assessing of the opinion of the users of accounting information that are not considered unsophisticated, as financial analysts.

  15. DFT study on the effect of gallic acid on adsorption of benzene by resin%DFT方法研究没食子酸对树脂吸附苯的影响

    Institute of Scientific and Technical Information of China (English)

    于海艳; 费正皓


    In this paper, the molecular structures for DFT study were full optimited by the B3LYP method using the 6-311 ++ G** basis set,in both the gaseous and aqueous phases, and the PCM solvate theory model was employed for aqueous solution calculations. The hydrogen bonds, formed between the molecules of gallic acid and the molecules of water or benzene, were studied by DFT method, and then the effects on adsorption of gallic acid and benzene by resin were discussed. The calculation results indicated that one hydroxyl group in gallic acid molecule could form two hydrogen bonds not only with benzene molecule but also with water molecule leading to its great hydrophilicity. The hydrogen bonds between molecules of gallic acid and benzene are stronger than those between molecules of water and benzene, which induces the significant effects on adsorption of benzene by resin deriving from the presence of gallic acid. On the other hand, the solvent effect could influence the adsorption of gallic acid and/or benzene by resin.%用密度泛函B3LYP/6-311 ++ G**理论,气相和水相中(PCM溶剂模型应用于水相计算),对所研究物种进行全自由度优化,通过研究没食子酸与水或苯分子间的氢键作用,探讨树脂对没食子酸及苯吸附的影响.计算结果显示,没食子酸的羟基不仅与水分子能形成双聚氢键,显示极强的亲水性;且与苯分子亦可形成双氢键,其作用力强于苯分子与水分子间的作用力,没食子酸的存在显著影响树脂吸附苯.同时,溶剂化效应对树脂吸附没食子酸和苯具有一定的影响.

  16. In vivo toxicity of a new antifungal agent 2,4-dithiophenoxy-1-iodo-4-bromo benzene: a follow up on our in vitro study. (United States)

    Kılıç Süloğlu, Aysun; Koçkaya, Evrim; Karacaoğlu, Elif; Selmanoğlu, Güldeniz; Loğoğlu, Elif


    Triazole fungicide fluconazole has become the most widely used antifungal agent in the world, mainly because of its ability to penetrate well into body fluids and tissues. However, it has been reported to interact with many drugs and because of its common use, the risk of resistance to fluconazole increases. This calls for new anti-fungal drugs that would be able to replace it. In 2006, a new thialo benzene derivative - 2,4-dithiophenoxy-1-iodo-4-bromo benzene (C18H12S2IBr) - was synthesised with a carbon backbone similar to fluconazole, and, according to the early in vitro tests, much greater efficiency. Followed an in vitro test of its cytotoxicity, in which the new drug showed promising results as an alternative to fluconazole. The aim of this study was take the next step and test C18H12S2IBr toxicity in vivo. We opted for a four-week test on Wistar rats, in which the new antifungal agent was orally applied at doses two and a half and five times lower than those of fluconazole. There were no changes in daily food and water consumption, but weight gain in female rats and relative organ weights changed in the treated groups, pointing to sex-related differences in drug metabolism and effects. Fluconazole significantly increased leukocytes and lowered neutrophils whereas C18H12S2IBr did not, while other haematological changes in respect to the vehicle control were similar between the treated groups. Differences in cytochrome c in the liver and kidney suggested greater apoptotic effect of the new drug, but interpretation remains inconclusive, considering that other key indicators (biochemistry and histopathology) do not support greater toxicity. Considering that C18H12S2IBr is more active at lower concentrations and has comparable toxic effects to fluconazole in rats, this new compound shows some promise in the treatment of fungal infections. Future, more detailed animal studies are needed, that will include drug interactions and molecular toxicity pathways. If the

  17. The Grand Canonical Monte Carlo Simulations of Benzene and Propylene in ITQ-1 Zeolite

    Institute of Scientific and Technical Information of China (English)


    Grand Canonical Monte Carlo (GCMC) simulations have been performed to study the localization and adsorption behavior of benzene and propylene, in purely siliceous MWW zeolite (ITQ-1). By analyzing the locations of benzene and propylene in ITQ-1, it can be deduced that the alkylation of benzene and propylene will mainly happen in 12-MR supercages at the external surface or close to the external surface. The adsorption isotherms of benzene and propylene at 315K and 0~3.5kPa are predicted, and the results for benzene generally coincide with the trend from the experiments of a series of aromatic compounds.

  18. Studies on risk and control of alkyl benzenes plant%烷基苯联合装置风险及控制研究

    Institute of Scientific and Technical Information of China (English)



    Alkyl benzenes plant contains hydrogenation process and alkylation process which are two of 15 kinds of hazardous chemical processes first established by the nation. The process media are flammable, explosive, toxic and/or high corrosive substances which have bigger dangers in the productions. Conducting studies on their processes and implementing control measures have important significance. The process hazards and the vital parts were discussed first and the major process risks were identified as fires, explosions and toxic harms; the reasons resulted in bias in term of temperature, pressure, material flow et al. Of process coditions, their consequences and the safety measures were studied taking hydrogenation reaction feeding oven and alkylation reactor as analytical objects by HAZOP; the simulation accident consequences were quantitively analyzed for fires and explosions from hydrogen release , and fires, explosions and toxications from benzene release, and the corresponding safety measures were proposed to eliminate or reduce the process risks, and ensure the plant safety.%烷基苯联合装置含有国家安全监管总局首批重点监管的15种危险化工工艺中的加氢工艺、烷基化工艺两种,装置工艺介质为易燃、易爆、有毒及强腐蚀性物质,生产中潜在危险性较大;开展工艺风险研究,落实控制措施,对于提高装置本质安全性具有极为重要意义.首先探讨了工艺危险和要害部位,确认装置主要风险为火灾、爆炸和毒性危害;然后应用HAZOP方法,以加氢反应进料加热炉、烷基化反应器为分析对象,研究了工艺状态参数温度、压力、物料流量等方面出现偏差的原因、后果及安全措施;还对氢气泄漏发生火灾、爆炸和苯泄漏发生火灾、爆炸、人员中毒进行了事故后果定量分析,提出了相应的安全措施,以消除或降低工艺危险,保障装置安全.

  19. Benzene conversion by manganese dioxide assisted silent discharge plasma

    Institute of Scientific and Technical Information of China (English)

    LU Bin; JI Min; YU Xin; FENG Tao; YAO Shuiliang


    Non-thermal plasma technologies have shown their promising potential specially for the low concentration of volatile organic compound control in indoor air in recent years.But it is also high energy consuming.So,to improve the energy efficiency,adding catalysts which enhance the plasma chemical reactions to plasma reactors may be a good selection.Therefore,in this study the manganese dioxide assisted silent discharge plasma was developed for benzene conversion at a relatively high energy efficiency.The results show that MnO2 could promote complete oxidation of benzene with O2 and O3 produced in the plasma discharge zone.The energy efficiency of benzene conversion with MnO2 was two folds as much as that without catalysts.It was also found that the site of MnO2 in the reactor and the energy density had effects on benzene conversion.While the energy density was lower than 48 J/L,benzene conversion decreased with the increase in the distance between MnO2 bed and the plasma discharge zone.Whereas when the energy density was higher than 104 J/L,benzene conversion had an optimal value that was governed by the distance between MnO2 bed and the plasma discharge zone.The mechanism of benzene oxidation in plasma discharges and over MnO2 is discussed in detail.

  20. Benzene removal by a novel modification of enhanced anaerobic biostimulation. (United States)

    Xiong, Wenhui; Mathies, Chris; Bradshaw, Kris; Carlson, Trevor; Tang, Kimberley; Wang, Yi


    A novel modification of enhanced anaerobic bioremediation techniques was developed by using non-activated persulfate to accelerate the organic phosphorus breakdown and then stimulate benzene biodegradation by nitrate and sulfate reduction. Benzene concentrations in groundwater where nitrate, triethyl phosphate and persulfate were successfully injected were reduced at removal efficiencies greater than 77% to the levels below the applicable guideline. Soil benzene was removed effectively by the modification of the enhanced anaerobic bioremediation with removal efficiencies ranging between 75.9% and 92.8%. Geochemical analytical results indicated that persulfate effectively breaks down triethyl phosphate into orthophosphate, thereby promoting nitrate and sulfate utilization. Microbial analyses (quantitative polymerase chain reaction, denaturing gradient gel electrophoresis and 16S ribosomal RNA) demonstrated that benzene was primarily biodegraded by nitrate reduction while sulfate reduction played an important role in benzene removal at some portions of the study site. Enrichment in the heavier carbon isotope ¹³C of residual benzene with the increased removal efficiency provided direct evidence for benzene biodegradation. Nitrogen, sulfur and oxygen isotope analyses indicated that both nitrate reduction and sulfate reduction were occurring as bioremediation mechanisms.

  1. Intrinsic and enhanced biodegradation of benzene in strongly reduced aquifers

    NARCIS (Netherlands)

    Heiningen, W.N.M. van; Rijnaarts, H.H.M; Langenhoff, A.A.M.


    Laboratory microcosm studies were performed to examine intrinsic and enhanced benzene bioremediation using five different sediment and groundwater samples from three deeply anaerobic aquifers sited in northern Netherlands. The influence of addition of nitrate, sulfate, limited amounts of oxygen, and

  2. Aryl hydrocarbon receptor mediates benzene-induced hematotoxicity. (United States)

    Yoon, Byung-Il; Hirabayashi, Yoko; Kawasaki, Yasushi; Kodama, Yukio; Kaneko, Toyozo; Kanno, Jun; Kim, Dae-Yong; Fujii-Kuriyama, Yoshiaki; Inoue, Tohru


    Benzene can induce hematotoxicity and leukemia in humans and mice. Since a review of the literature shows that the CYP2E1 knockout mouse is not known to possess any benzene toxicity, the metabolism of benzene by CYP2E1 in the liver is regarded to be prerequisite for its cytotoxicity and genotoxicity, although the mechanism is not fully understood yet. Because it was found some years ago that benzene was also a substrate for CYP1A1, we investigated the involvement of the aryl hydrocarbon receptor (AhR) in benzene hematotoxicity using AhR wild-type (AhR(+/+)), heterozygous (AhR(+/-)), and homozygous (AhR(-/-)) male mice. Interestingly, following a 2-week inhalation of 300 ppm benzene (a potent dose for leukemogenicity), no hematotoxicity was induced in AhR(-/-) mice. Further, there were no changes in cellularity of peripheral blood and bone marrow (BM), nor in levels of granulocyte-macrophage colony-forming units in BM. This lack of hematotoxicity was associated with the lack of p21 overexpression, which was regularly seen in the wild-type mice following benzene inhalation. Combined treatment with two major benzene metabolites, phenol and hydroquinone, induced hemopoietic toxicity, although it was not known whether this happened due to a surprising lack of expression of CYP2E1 by AhR knockout, or due to a lack of other AhR-mediated CYP enzymes, including 1A1 (i.e., a possible alternative pathway of benzene metabolism). The former possibility, evaluated in the present study, failed to show a significant relationship between AhR and the expression of CYP2E1. Furthermore, a subsequent evaluation of AhR expression after benzene inhalation tended to show higher but less significant expression in the liver, and none in the BM, compared with sham control. Although this study failed to identify the more likely of the above-mentioned two possibilities, the study using AhR knockout mice on benzene inhalation presents the unique possibility that the benzene toxicity may be

  3. Synthesis, growth, spectral, and thermal studies of a new organic molecular charge transfer complex crystal: 3-nitroaniline 4-methyl benzene sulfonate. (United States)

    Selvakumar, E; Anandha babu, G; Ramasamy, P; Chandramohan, A


    A new organic intermolecular charge transfer complex 3-nitroaniline 4-methyl benzene sulfonate (NATS) has been successfully synthesized and good optical quality single crystals grown by slow solvent evaporation solution growth technique at room temperature using methanol as the solvent. The (1)H and (13)C NMR spectra were recorded to establish the molecular structure of the title complex. The crystal structure of NATS has been determined by single crystal XRD analysis and it belongs to orthorhombic crystal system with space group Pbca. Fourier transform infrared (FT-IR) spectral study has been carried out to confirm the presence of various functional groups present in the complex. Electronic absorption spectrum was recorded to find the prevalent charge transfer activity in the complex. The UV-Vis-NIR transmission spectrum was recorded in the range 200-2500 nm, to find the optical transmittance window and lower cut off wavelength of the title crystal. The thermal stability of the title complex crystal was studied by using thermo-gravimetric and differential thermal analyses and found that the compound is stable up to 215 °C.

  4. Electronic structure of benzene adsorbed on Ni and Cu surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Weinelt, M.; Nilsson, A.; Wassdahl, N. [Uppsala Univ. (Sweden)] [and others


    Benzene has for a long time served as a prototype adsorption system of large molecules. It adsorbs with the molecular plane parallel to the surface. The bonding of benzene to a transition metal is typically viewed to involve the {pi} system. Benzene adsorbs weakly on Cu and strongly on Ni. It is interesting to study how the adsorption strength is reflected in the electronic structure of the adsorbate-substrate complex. The authors have used X-ray Emission (XE) and X-ray Absorption (XA) spectroscopies to selectively study the electronic states localized on the adsorbed benzene molecule. Using XES the occupied states can be studies and with XAS the unoccupied states. The authors have used beamline 8.0 and the Swedish endstation equipped with a grazing incidence x-ray spectrometer and a partial yield absorption detector. The resolution in the XES and XAS were 0.5 eV and 0.05 eV, respectively.

  5. Effects of structure and number of heteroatom on the π-π stacking inte-ractions of benzene with N-substituted coronenes: A theoretical study

    Directory of Open Access Journals (Sweden)

    Pouya Karimi


    Full Text Available Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was stu-died using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different number of N atoms. The results reveal simultaneous effects of structure and number of Heteroatom on the π-π stacking interactions with N-substituted-coronenes. Changing the number of Heteroatom N in N-substituted-coronenes and substitution of 8N-coronene with electron-withdrawing or electron-donating X groups alter the electron charge density at rings of this molecule and leads to different binding energies in the Ben||X-8N-substituted-coronene com-plexes. Results indicate that electron-withdrawing groups lead to higher π–π stacking binding energies compared to electron-donating ones in the Ben||X-8N-substituted-coronene complexes.

  6. Real-time diode laser measurements of vapor-phase benzene. (United States)

    Jeffers, J D; Roller, C B; Namjou, K; Evans, M A; McSpadden, L; Grego, J; McCann, P J


    An absorption spectrometer equipped with a IV-VI semiconductor tunable mid-IR diode laser was used to make sensitive measurements of benzene (C(6)H(6)) gas in the 5.1-microm spectral range. Wavelength modulation coupled with second-harmonic detection achieved accurate real-time quantification of benzene concentrations down to a minimum detection limit of 1 ppmv with an integration time of 4 s. A variety of calibrated benzene-sensing measurements were made, including the determination of the benzene concentrations in vehicle exhaust and headspace vapors from unleaded gasoline and other liquids. Kinetic phenomena, including the monitoring of benzene evaporation and absorption/desorption by granulated activated carbon were observed with the instrument. Measurements were performed that allowed experimental determination of the activation energy for desorption of benzene from activated carbon, which was found to be 198 meV/molecule (19.0 kJ/mol).

  7. OH-initiated oxidation of benzene - Part II. Influence of elevated NOx concentrations

    DEFF Research Database (Denmark)

    Klotz, B; Volkamer, R; Hurley, MD


    -containing species in high yield. The results from the present work also show that experimental studies aimed at establishing/verifying chemical mechanisms for aromatic hydrocarbons must be performed using NOx levels which are representative of those found in the atmosphere......., respectively). In contrast to results from previous studies, a pronounced dependence of the product distribution on the NOx concentration was observed. The phenol yield decreases from approximately 50-60% in the presence of low concentrations (10 000 ppb) NOx concentrations. In the presence of high......The present work represents a continuation of part I of this series of papers, in which we investigated the phenol yields in the OH-initiated oxidation of benzene under conditions of low to moderate concentrations of NOx, to elevated NOx levels. The products of the OH-initiated oxidation of benzene...

  8. Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo (United States)

    Azadi, Sam; Cohen, R. E.


    We studied the low-pressure (0-10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P21/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P21/c phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.

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


    Azadi, Sam; Cohen, R. E


    We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory (DFT) using different van der Waals (vdW) functionals. In our QMC calculations, we use accurate correlated trial wave functions including three-body Jastrow factors, and backflow transformations. We consider two benzene molecules in the parallel displaced (PD) geometry, and fin...

  10. Modulation of the immune response to Listeria monocytogenes by benzene inhalation. (United States)

    Rosenthal, G J; Snyder, C A


    Benzene is a potent bone marrow toxicant. While all blood cell types are targets for benzene poisoning, lymphocytes are particularly sensitive. The immunotoxic consequences of benzene or its metabolites have been demonstrated in a number of in vitro studies; however, little data exist regarding the effects of benzene on host resistance to infectious agents. This investigation examined the effects of benzene on murine resistance to an infectious agent, Listeria monocytogenes. Four concentrations of benzene were employed, 10, 30, 100, and 300 ppm. To determine recovery from the effects of benzene, two exposure regimens were employed: 5 days prior to infection (preexposure), or 5 days prior to and 7 days during infection (continuous exposure). Appropriate air controls were maintained. Splenic bacterial counts and immune responsive cell populations were determined from mice killed at Days 1, 4, and 7 of infection. Preexposure to benzene produced increased bacterial numbers at Day 4 of the infection only at the highest benzene concentration (300 ppm). In contrast, continuous exposure produced increased bacterial numbers at Day 4 of infection at all but the lowest benzene concentration (10 ppm). Bacteria counts were not increased in any benzene-treated group at Day 1 or Day 7 of infection. The increased bacterial numbers at Day 4 suggest an effect on cell-mediated immune responses. Both T and B lymphocytes were particularly sensitive to benzene exhibiting reductions at all concentrations greater than or equal to 30 ppm for both exposure regimens. Esterase-positive cells, however, were relatively resistant to benzenes effects. The results point to a benzene-induced delay in the immune response to L. monocytogenes.

  11. Which ornamental plant species effectively remove benzene from indoor air? (United States)

    Liu, Yan-Ju; Mu, Yu-Jing; Zhu, Yong-Guan; Ding, Hui; Crystal Arens, Nan

    Phytoremediation—using plants to remove toxins—is an attractive and cost effective way to improve indoor air quality. This study screened ornamental plants for their ability to remove volatile organic compounds from air by fumigating 73 plant species with 150 ppb benzene, an important indoor air pollutant that poses a risk to human health. The 10 species found to be most effective at removing benzene from air were fumigated for two more days (8 h per day) to quantify their benzene removal capacity. Crassula portulacea, Hydrangea macrophylla, Cymbidium Golden Elf., Ficus microcarpa var. fuyuensis, Dendranthema morifolium, Citrus medica var. sarcodactylis, Dieffenbachia amoena cv. Tropic Snow; Spathiphyllum Supreme; Nephrolepis exaltata cv. Bostoniensis; Dracaena deremensis cv. Variegata emerged as the species with the greatest capacity to remove benzene from indoor air.

  12. Experimental design of a waste glass study

    Energy Technology Data Exchange (ETDEWEB)

    Piepel, G.F.; Redgate, P.E.; Hrma, P.


    A Composition Variation Study (CVS) is being performed to support a future high-level waste glass plant at Hanford. A total of 147 glasses, covering a broad region of compositions melting at approximately 1150{degrees}C, were tested in five statistically designed experimental phases. This paper focuses on the goals, strategies, and techniques used in designing the five phases. The overall strategy was to investigate glass compositions on the boundary and interior of an experimental region defined by single- component, multiple-component, and property constraints. Statistical optimal experimental design techniques were used to cover various subregions of the experimental region in each phase. Empirical mixture models for glass properties (as functions of glass composition) from previous phases wee used in designing subsequent CVS phases.

  13. Study on the decomposition of trace benzene over V2O5–WO3/TiO2-based catalysts in simulated flue gas (United States)

    Trace levels (1 and 10 ppm) of gaseous benzene were catalytically decomposed in a fixed-bed catalytic reactor with monolithic oxides of vanadium and tungsten supported on titanium oxide (V2O5–WO3/TiO2) catalysts under conditions simulating the cooling of waste incineration flue g...

  14. Experimental Study of the Dynamic Viscosity Deviations in the Binary Systems: Hexane + Ethylbenzene, + o-Xylene, + m-Xylene, + p-Xylene at 298.15 K (United States)

    Domínguez-Pérez, Montserrat; Franjo, Carlos; Pico, José; Segade, Luisa; Cabeza, Oscar; Jiménez, Eulogio


    In this study experimental measurements of the thermophysical properties of binary mixtures containing hexane + aromatic hydrocarbon are continued. Here experimental data of the dynamic viscosity, η, at 298.15 K and atmospheric pressure, over the complete composition range are presented. As noted, the second compound of all mixtures belong to the same aromatic family, with a benzene ring having one ethyl chain or two methyl chains placed at different sites of the benzene ring. So, the molar mass for all four second compounds is exactly the same. Thus, these measurements will provide information about the influence of the methyl chain positions on the viscosity when it is mixed with hexane. From the measured values of the dynamic viscosity, dynamic viscosity deviations of the binary mixtures are determined and the viscosity deviations are compared with other deviation results for similar mixtures, and among the different binary mixtures.

  15. Volumetric properties of binary mixtures of benzene with cyano-based ionic liquids (United States)

    Gonfa, Girma; Bustam, Mohamad Azmi; Moniruzzaman, Muhammad; Murugesan, Thanabalan


    The objective of this study is to investigate the volumetric properties of the binary mixtures comprised benzene and two ionic liquids, 1-butyl-3-methylimidazolium thiocyanate ([BMIM][SCN]) and 1-butyl-3-methyl- imidazolium dicyanamide ([ BMIM ][ N ( CN )2]( . Densities (ρ) and viscosities (μ) of the binary mixtures were measured over a temperature range of 293.15 to 323.15 K and at atmospheric pressure. Excess molar volumes and viscosity deviations were calculated from the experimental densities and viscosities values. The volumetric properties of the mixtures were changed significantly with the change of compositions and temperatures. It was also found that the value of excess molar volume and viscosity deviations were negative (-ve) over the entire range of compositions. The results have been interpreted in terms of molecular interactions of ILs and benzene.

  16. 煤化工企业苯泄漏的渗流扩散及实验分析%Seepage Diffusion and Experimental Analysis of Benzene Leakage for Coal Chemical Enterprise

    Institute of Scientific and Technical Information of China (English)



    According to the seepage of liquid benzene diffusion which was simulated by using COMSOL software and analyzed by experiments. The results showed that diffusion amount of benzene in liquid reached the peak in horizontal and vertical direction after 25 days, then benzene infiltrated to groundwater saturated zone, the increasing amplitude of diffusion was larger in 10 days, the vertical diffusion amount was less than the lateral diffusion quantity, the diffusion volume growth decreased gradually after 15 days, diffusion of benzene in the same layer increased with the increase of temperature, the diffusion volume of benzene decreases when the humidity increases, and the diffusion amount by the inner layer to the outer layer reduced gradually with the rising proportion.%针对液态苯的渗流扩散利用comsol软件进行了数值模拟,并进行了实验分析,结果表明:苯在液相扩散25天后在水平方向和垂直方向上达到峰值,渗透到地下水饱和区,其中以10天以内的扩散量增幅较大,同时纵向扩散量小于横向扩散量;当时间超过15天时,扩散量的增幅逐渐减小;随着放置温度的升高,苯在同一层位的扩散量随之增大;随着放置湿度增大,苯的扩散量会随之降低;随着水泥在水泥块中所占比例的上升,苯由内层向外层的扩散量逐渐减小。

  17. Cultivating microbial dark matter in benzene-degrading methanogenic consortia. (United States)

    Luo, Fei; Devine, Cheryl E; Edwards, Elizabeth A


    The microbes responsible for anaerobic benzene biodegradation remain poorly characterized. In this study, we identified and quantified microbial populations in a series of 16 distinct methanogenic, benzene-degrading enrichment cultures using a combination of traditional 16S rRNA clone libraries (four cultures), pyrotag 16S rRNA amplicon sequencing (11 cultures), metagenome sequencing (1 culture) and quantitative polymerase chain reaction (qPCR; 12 cultures). An operational taxonomic unit (OTU) from the Deltaproteobacteria designated ORM2 that is only 84% to 86% similar to Syntrophus or Desulfobacterium spp. was consistently identified in all enrichment cultures, and typically comprised more than half of the bacterial sequences. In addition to ORM2, a sequence belonging to Parcubacteria (candidate division OD1) identified from the metagenome data was the only other OTU common to all the cultures surveyed. Culture transfers (1% and 0.1%) were made in the presence and absence of benzene, and the abundance of ORM2, OD1 and other OTUs was tracked over 415 days using qPCR. ORM2 sequence abundance increased only when benzene was present, while the abundance of OD1 and other OTUs increased even in the absence of benzene. Deltaproteobacterium ORM2 is unequivocally the benzene-metabolizing population. This study also hints at laboratory cultivation conditions for a member of the widely distributed yet uncultivated Parcubacteria (OD1).

  18. Identification of genes specifically required for the anaerobic metabolism of benzene in Geobacter metallireducens

    Directory of Open Access Journals (Sweden)

    Tian eZhang


    Full Text Available Although the biochemical pathways for the anaerobic degradation of many of the hydrocarbon constituents in petroleum reservoirs have been elucidated, the mechanisms for anaerobic activation of benzene, a very stable molecule, are not known. Previous studies have demonstrated that Geobacter metallireducens can anaerobically oxidize benzene to carbon dioxide with Fe(III as the sole electron acceptor and that phenol is an intermediate in benzene oxidation. In an attempt to identify enzymes that might be involved in the conversion of benzene to phenol, whole-genome gene transcript abundance was compared in cells metabolizing benzene and cells metabolizing phenol. Eleven genes had significantly higher transcript abundance in benzene-metabolizing cells. Five of these genes had annotations suggesting that they did not encode proteins that could be involved in benzene metabolism and were not further studied. Strains were constructed in which one of the remaining six genes was deleted. The strain in which the monocistronic gene Gmet 0232 was deleted metabolized phenol, but not benzene. Transcript abundance of the adjacent monocistronic gene, Gmet 0231, predicted to encode a zinc-containing oxidoreductase, was elevated in cells metabolizing benzene, although not at a statistically significant level. However, deleting Gmet 0231 also yielded a strain that could metabolize phenol, but not benzene. Although homologs of Gmet 0231 and Gmet 0232 are found in microorganisms not known to anaerobically metabolize benzene, the adjacent localization of these genes is unique to G. metallireducens. The discovery of genes that are specifically required for the metabolism of benzene, but not phenol in G. metallireducens is an important step in potentially identifying the mechanisms for anaerobic benzene activation.

  19. Monitoring low benzene exposure: comparative evaluation of urinary biomarkers, influence of cigarette smoking, and genetic polymorphisms. (United States)

    Fustinoni, Silvia; Consonni, Dario; Campo, Laura; Buratti, Marina; Colombi, Antonio; Pesatori, Angela C; Bonzini, Matteo; Bertazzi, Pier A; Foà, Vito; Garte, Seymour; Farmer, Peter B; Levy, Leonard S; Pala, Mauro; Valerio, Federico; Fontana, Vincenzo; Desideri, Arianna; Merlo, Domenico F


    Benzene is a human carcinogen and an ubiquitous environmental pollutant. Identification of specific and sensitive biological markers is critical for the definition of exposure to low benzene level and the evaluation of the health risk posed by this exposure. This investigation compared urinary trans,trans-muconic acid (t,t-MA), S-phenylmercapturic acid, and benzene (U-benzene) as biomarkers to assess benzene exposure and evaluated the influence of smoking and the genetic polymorphisms CYP2E1 (RsaI and DraI) and NADPH quinone oxidoreductase-1 on these indices. Gas station attendants, urban policemen, bus drivers, and two groups of controls were studied (415 subjects). Median benzene exposure was 61, 22, 21, 9 and 6 microg/m(3), respectively, with higher levels in workers than in controls. U-benzene, but not t,t-MA and S-phenylmercapturic acid, showed an exposure-related increase. All the biomarkers were strongly influenced by cigarette smoking, with values up to 8-fold higher in smokers compared with nonsmokers. Significant correlations of the biomarkers with each other and with urinary cotinine were found. A possible influence of genetic polymorphism of CYP2E1 (RsaI and/or DraI) on t,t-MA and U-benzene in subjects with a variant allele was found. Multiple linear regression analysis correlated the urinary markers with exposure, smoking status, and CYP2E1 (RsaI; R(2) up to 0.55 for U-benzene). In conclusion, in the range of investigated benzene levels (<478 micro/m(3) or <0.15 ppm), smoking may be regarded as the major source of benzene intake; among the study indices, U-benzene is the marker of choice for biomonitoring low-level occupational and environmental benzene exposure.

  20. An experimental study on thermal characteristics of nanofluid with graphene and multi-wall carbon nanotubes

    Institute of Scientific and Technical Information of China (English)

    A K M Mahmudul Haque; Sunghyun Kwon; Junhyo Kim; Jungpil Noh; Sunchul Huh; Hanshik Chung; Hyomin Jeong


    High-thermal conductivity enhancement of nanofluid is one of the promising topics of the nanoscience research field. This work reports the experimental study on the preparation of graphene (GN) and multi-walled carbon nanotubes (MWCNTs) based nanofluids with the assistance of sodium dodecyl benzene sulfonate (SDBS) and sodium dodecyl sulfate (SDS) surfactants, and their thermal behaviors. The present work suggests not a solution, but a solution approach and deduces a new conclusion by trying to resolve the agglomeration problem and improve the dispersibility of nanoparticles in the base fluid. The analysis results of FESEM, thermal conductivity, diffusivity, effusivity and heat transfer coefficient enhancement ratio of nanofluid with surfactants SDS and SDBS expose strong evidence of the dispersing effect of surfactant on the making of nanofluid.


    Energy Technology Data Exchange (ETDEWEB)



    Experimental study of the BNL Electron Beam Test Stand (EBTS), which is a prototype of the Relativistic Heavy Ion Collider (RHIC) Electron Beam Ion Source (EBIS), is currently underway. The basic physics and engineering aspects of a high current EBIS implemented in EBTS are outlined and construction of its main systems is presented. Efficient transmission of a 10 A electron beam through the ion trap has been achieved. Experimental results on generation of multiply charged ions with both continuous gas and external ion injection confirm stable operation of the ion trap.

  2. Experimental study of negative capacitance in LEDs

    Institute of Scientific and Technical Information of China (English)

    FENG Lie-feng; WANG Jun; ZHU Chuan-yun; CONG Hong-xia; CHEN Yong; WANG Cun-da


    The experimental study on negative capacitance(NC) of various light-emitting diodes(LEDs) is presented.Experimental result shows that all LEDs display the NC phenomenon.The voltage modulated electroluminescence(VMEL) experiment confirms that the reason of negative capacitance is the strong recombination of the injected carriers in the active region of luminescence.The measures also verify that the dependence of NC on voltage and frequency in different LEDs is similar: NC phenomenon is more obvious with higher voltage or lower frequency.

  3. Experimental and Modelling Studies of Biomass Pyrolysis

    Institute of Scientific and Technical Information of China (English)

    Ka Leung Lam; Adetoyese Olajire Oyedu~; Chi Wai Hui


    The analysis on the feedstock pyrolysis characteristic and the impacts of process parameters on pyrolysis outcomes can assist in the designing, operating and optimizing pyrolysis processes. This work aims to utilize both experimental and modelling approaches to perform the analysis on three biomass feedstocks--wood sawdust, bamboo shred and Jatropha Curcas seed cake residue, and to provide insights for the design_and operation of pyro-lysis processes. For the experimental part, the study investigated the effect of heating rate, final pyrolysis tempera- ture and sample size on pyrolysis using common thermal analysis techniques. For the modelling part, a transient mathematical model that integrates the feedstock characteristic from the experimental study was used to simulate the pyrolysis progress of selected biomass feedstock particles for reactor scenarios. The model composes of several sub-models that describe pyrolysis kinetic and heat flow, particle heat transfer, particle shrinking and reactor opera-tion. With better understanding of the effects of process conditions and feedstock characteristics on pyrolysis through both experimental and modelling studies, this work discusses on the considerations of and interrelation between feedstock size, pyrolysis energy usage, processing time and product quality for the design and operation of pyrolysis processes.

  4. Experimental (X-ray, IR and UV-vis.) and DFT studies on cocrystallization of two tautomers of a novel Schiff base compound (United States)

    Temel, Ersin; Alaşalvar, Can; Eserci, Hande; Ağar, Erbil


    In this study, the structure of 4-(((2-methyl-3-nitrophenyl)imino)methyl)benzene-1,2,3-triol was investigated with experimental (X-ray single crystal technique, UV-vis. and FT-IR spectroscopic techniques) and theoretical (DFT) methods. X-ray studies show that there are two independent molecules in asymmetric unit and coexist both keto-amin and enol-imine tautomeric forms. Theoretical studies were carried out in B3LYP with CAM-631G(d,p). The data obtained from calculation were compared with experimental data.

  5. Molecular orbital studies (hardness, chemical potential, electronegativity and electrophilicity), vibrational spectroscopic investigation and normal coordinate analysis of 5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol. (United States)

    Muthu, S; Renuga, S


    FT-IR and FT-Raman spectra of 5-{1-hydroxy-2-[(propan-2-yl) amino] ethyl} benzene-1,3-diol (abbrevi- 54 ated as HPAEBD) were recorded in the region 4000-450 cm(-1) and 4000-100 cm(-1) respectively. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (B3LYP) and HF method with 6-31 G(d,p) as basis set. The theoretical wave numbers were scaled and compared with experimental FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated Potential energy distribution (PED). Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO). The results show that electron density (ED) in the σ antibonding orbitals and E (2) energies confirm the occurrence of intra molecular charge transfer (ICT) within the molecule. The molecule orbital contributions were studied by using the total (TDOS), sum of α and β electron (αβDOS) density of States. Mulliken population analysis of atomic charges is also calculated. The calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule. The electron density-based local reactivity descriptors such as Fukui functions were calculated to explain the chemical selectivity or reactivity site in this compound. On the basis of vibrational analyses, the thermodynamic properties of title compound at different temperatures have been calculated.

  6. Spectroscopic study on deuterated benzenes. II. High-resolution laser spectroscopy and rotational structure in the S{sub 1} state

    Energy Technology Data Exchange (ETDEWEB)

    Kunishige, Sachi; Katori, Toshiharu; Baba, Masaaki, E-mail: [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Hayashi, Masato [Institute for Molecular Science, National Institute of Natural Science, Myodaiji, Okazaki 444-8585 (Japan); Hasegawa, Hirokazu [Department of Basic Science, Graduated School of Arts and Sciences, The University of Tokyo, Meguro-ku, Tokyo 153-8902 (Japan); Ohshima, Yasuhiro [Institute for Molecular Science, National Institute of Natural Science, Myodaiji, Okazaki 444-8585 (Japan); Department of Chemistry, Graduate School of Science and Engineering, Tokyo Institute of Technology, Ohokayama, Meguro-ku, Tokyo 152-8551 (Japan)


    High-resolution spectra of the S{sub 1}←S{sub 0} transition in jet-cooled deuterated benzenes were observed using pulse dye amplification of single-mode laser light and mass-selective resonance enhanced multiphoton ionization (REMPI) detection. The vibrational and rotational structures were accurately analyzed for the vibronic levels in the S{sub 1} state. The degenerate 6{sup 1} levels of C{sub 6}H{sub 6} or C{sub 6}D{sub 6} are split into 6a{sup 1} and 6b{sup 1} in many of deuterated benzenes. The rigid-rotor rotational constants were assessed and found to be slightly different between 6a and 6b because of different mean molecular structures. Their rotational levels are significantly shifted by Coriolis interactions. It was found that the Coriolis parameter proportionally changed with the number of substituted D atoms.

  7. Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K


    J. Janeček; Krienke, H.; Schmeer, G.


    The inhomogeneous Monte Carlo technique is used in studying the vapor-liquid interface of benzene in a broad range of temperatures using the TraPPE potential field. The obtained values of the VLE parameters are in good agreement with the experimental values as well as with the results from GEMC simulations. In contrast to the GEMC, within one simulation box the inhomogeneous MC technique also yields information on the structural properties of the interphase between the two phases. The values ...

  8. Tissue distribution of DNA adducts and their persistence in blood of mice exposed to benzene.


    Li, G.; Wang, C.; Xin, W. (Weidong); Yin, S


    Chemicals combine with DNA, resulting in DNA damage, which could initiate carcinogenesis. To study whether benzene or benzene metabolites bind to DNA, DNA adducts in various tissues and their persistence in leukocytes were examined using the 32P-postlabeling assay. LACA mice were dosed ip with benzene at 500 mg/kg bw twice for 5 days. Two additional spots of DNA adducts are formed in bone marrow cells, liver cells, and peripheral blood compared with control mice. The relative adduct labeling ...

  9. Comparison of toxicity of benzene metabolite hydroquinone in hematopoietic stem cells derived from murine embryonic yolk sac and adult bone marrow.

    Directory of Open Access Journals (Sweden)

    Jie Zhu

    Full Text Available Benzene is an occupational toxicant and an environmental pollutant that potentially causes hematotoxicity and leukemia in exposed populations. Epidemiological studies suggest an association between an increased incidence of childhood leukemia and benzene exposure during the early stages of pregnancy. However, experimental evidence supporting the association is lacking at the present time. It is believed that benzene and its metabolites target hematopoietic stem cells (HSCs to cause toxicity and cancer in the hematopoietic system. In the current study, we compared the effects of hydroquinone (HQ, a major metabolite of benzene in humans and animals, on mouse embryonic yolk sac hematopoietic stem cells (YS-HSCs and adult bone marrow hematopoietic stem cells (BM-HSCs. YS-HSCs and BM-HSCs were isolated and enriched, and were exposed to HQ at increasing concentrations. HQ reduced the proliferation and the differentiation and colony formation, but increased the apoptosis of both YS-HSCs and BM-HSCs. However, the cytotoxic and apoptotic effects of HQ were more apparent and reduction of colony formation by HQ was more severe in YS-HSCs than in BM-HSCs. Differences in gene expression profiles were observed in HQ-treated YS-HSCs and BM-HSCs. Cyp4f18 was induced by HQ both in YS-HSCs and BM-HSCs, whereas DNA-PKcs was induced in BM-HSCs only. The results revealed differential effects of benzene metabolites on embryonic and adult HSCs. The study established an experimental system for comparison of the hematopoietic toxicity and leukemogenicity of benzene and metabolites during mouse embryonic development and adulthood.

  10. Experimental studies on transitional separated boundary layers


    Serna Serrano, José


    Separated transitional boundary layers appear on key aeronautical processes such as the flow around wings or turbomachinery blades. The aim of this thesis is the study of these flows in representative scenarios of technological applications, gaining knowledge about phenomenology and physical processes that occur there and, developing a simple model for scaling them. To achieve this goal, experimental measurements have been carried out in a low speed facility, ensuring the flow homogeneity and...

  11. Reduction of benzene metabolism and toxicity in mice that lack CYP2E1 expression. (United States)

    Valentine, J L; Lee, S S; Seaton, M J; Asgharian, B; Farris, G; Corton, J C; Gonzalez, F J; Medinsky, M A


    Transgenic CYP2E1 knockout mice (cyp2e1-/-) were used to investigate the involvement of CYP2E1 in the in vivo metabolism of benzene and in the development of benzene-induced toxicity. After benzene exposure, absence of CYP2E1 protein was confirmed by Western blot analysis of mouse liver samples. For the metabolism studies, male cyp2e1-/- and wild-type control mice were exposed to 200 ppm benzene, along with a radiolabeled tracer dose of [14C]benzene (1.0 Ci/mol) by nose-only inhalation for 6 hr. Total urinary radioactivity and all radiolabeled individual metabolites were reduced in urine of cyp2e1-/- mice compared to wild-type controls during the 48-hr period after benzene exposure. In addition, a significantly greater percentage of total urinary radioactivity could be accounted for as phenylsulfate conjugates in cyp2e1-/- mice compared to wild-type mice, indicating the importance of CYP2E1 in oxidation of phenol following benzene exposure in normal mice. For the toxicity studies, male cyp2e1-/-, wild-type, and B6C3F1 mice were exposed by whole-body inhalation to 0 ppm (control) or 200 ppm benzene, 6 hr/day for 5 days. On Day 5, blood, bone marrow, thymus, and spleen were removed for evaluation of micronuclei frequencies and tissue cellularities. No benzene-induced cytotoxicity or genotoxicity was observed in cyp2e1-/- mice. In contrast, benzene exposure resulted in severe genotoxicity and cytotoxicity in both wild-type and B6C3F1 mice. These studies conclusively demonstrate that CYP2E1 is the major determinant of in vivo benzene metabolism and benzene-induced myelotoxicity in mice.

  12. A physiological model for simulation of benzene metabolism by rats and mice. (United States)

    Medinsky, M A; Sabourin, P J; Lucier, G; Birnbaum, L S; Henderson, R F


    Studies conducted by the National Toxicology Program on the chronic toxicity of benzene indicated that B6C3F1 mice are more sensitive to the toxic effects of benzene than are F344 rats. A physiological model was developed to describe the uptake and metabolism of benzene in rats and mice and to determine if the observed differences in toxic effects could be explained by differences in the pathways for metabolism of benzene or by differences in uptake of benzene. Major pathways for elimination of benzene included metabolism to hydroquinone glucuronide or hydroquinone sulfate, phenyl glucuronide or phenyl sulfate, muconic acid, and prephenyl mercapturic acid or phenyl mercapturic acid. Model simulations for total benzene metabolized and for profiles of benzene metabolites were conducted for oral or inhalation exposure and compared to data for urinary excretion of benzene metabolites after exposure of rats and mice to [14C]- or [3H]-benzene by inhalation or gavage. Results for total amount of benzene metabolized, expressed per kilogram body weight, indicated that for inhalation exposure concentrations up to 1000 ppm, mice metabolized at least two to three times as much benzene as did rats. Simulations of oral exposure to benzene resulted in more benzene metabolized per kilogram body weight by rats at oral exposures of greater than 50 mg/kg. Patterns of metabolites formed after either route of exposure were very different for F344/N rats and B6C3F1 mice. Rats primarily formed the detoxification metabolite, phenyl sulfate. Mice formed hydroquinone glucuronide and muconic acid in addition to phenyl sulfate. Hydroquinone and muconic acid are associated with pathways leading to the formation of the putative toxic metabolites of benzene. Metabolic rate parameters, Vmax and Km, were very different for hydroquinone conjugate and muconic acid formation compared to formation of phenyl conjugates and phenyl mercapturic acids. Putative toxication pathways could be characterized as

  13. Experimental study of the chaotic waterwheel (United States)

    Rutherford, George; Erxleben, Amy; Rosa, Epaminondas, Jr.


    The chaotic waterwheel is often given as an example of a mechanical system that can exhibit chaotic behavior. Its early demonstration by Malkus and the realization that it can be modeled by the Lorenz equations has secured it a prominent place in almost every general presentation of chaos. It seems quite surprising, then, that no experimental investigations of this textbook system have ever been published. To fill this historic gap, and to initiate an experimental study of this incredibly rich dynamic system, our lab has constructed a research-grade waterwheel consisting of a vacuum-formed polycarbonate frame in which 36 cylindrical cells are mounted on an 18 inch diameter. The wheel and its axis can be tilted, and water is fed into the top of the wheel and drains out through thin tubes at the bottom of each cell. An aluminum skirt at the wheel's periphery passes through a variable gap magnet to provide magnetic braking. Angular time series data are collected with an absolute rotary encoder. The data are smoothed and angular velocity and acceleration are calculated via fast fourier transforms. The data show quasi-uniform rotation as well as periodic and chaotic motion and agree fairly well with computer simulations of the idealized wheel equations. We will discuss differences between the experimental data and the simulation predictions as well as plans for future studies.

  14. A MEMS-based Benzene Gas Sensor with a Self-heating WO3 Sensing Layer

    Directory of Open Access Journals (Sweden)

    Lung-Ming Fu


    Full Text Available In the study, a MEMS-based benzene gas sensor is presented, consisting of a quartz substrate, a thin-film WO3 sensing layer, an integrated Pt micro-heater, and Pt interdigitated electrodes (IDEs. When benzene is present in the atmosphere, oxidation occurs on the heated WO3 sensing layer. This causes a change in the electrical conductivity of the WO3 film, and hence changes the resistance between the IDEs. The benzene concentration is then computed from the change in the measured resistance. A specific orientation of the WO3 layer is obtained by optimizing the sputtering process parameters. It is found that the sensitivity of the gas sensor is optimized at a working temperature of 300 °C. At the optimal working temperature, the experimental results show that the sensor has a high degree of sensitivity (1.0 KΩ ppm-1, a low detection limit (0.2 ppm and a rapid response time (35 s.

  15. Experimental study on partial coherence source

    CERN Document Server

    Zhao Xue Qing; Yuan Xiao; LiuJingRu; Wang Long Hua; Tang Ying; Huang, Kerson


    Partial coherence source is a key part in the laser system using echelon-free introduced spatial incoherence beam smoothing technique. Different kinds of partial coherence sources have been studied experimentally for improving the uniformity of laser intensity distribution. It is found that the source produced by excimer laser scattering on the surface of a teflon plate is ideal. The properties of this kind of source are studied. As a result, the uniformity of source beam intensity distribution, the beam spatial coherence and energy transfer efficiency of the source are obtained

  16. Experimental study of natural circulation circuit

    Energy Technology Data Exchange (ETDEWEB)

    Lemos, Wanderley F.; Su, Jian, E-mail:, E-mail: [Coordenacao dos Programas de Pos-Graduacao de Engenharia (LASME/COPPE/UFRJ), Rio de Janeiro, RJ (Brazil). Lab. de Simulacao e Metodos Numericos; Faccini, Jose L.H., E-mail: [Instituto de Engenharia Nuclear (LTE/IEN/CNEN-RJ), Rio de Janeiro, RJ (Brazil). Lab. de Termo-Hidraulica Experimental


    This work presents an experimental study about fluid flows behavior in natural circulation, under conditions of single-phase flow. The experiment was performed through experimental thermal-hydraulic circuit built at IEN. This test equipment has performance similar to passive system of residual heat removal present in Advanced Pressurized Water Reactors (APWR). This experimental study aims to observing and analyzing the natural circulation phenomenon, using this experimental circuit that was dimensioned and built based on concepts of similarity and scale. This philosophy allows the analysis of natural circulation behavior in single-phase flow conditions proportionally to the functioning real conditions of a nuclear reactor. The experiment was performed through procedures to initialization of hydraulic feeding of primary and secondary circuits and electrical energizing of resistors installed inside heater. Power controller has availability to adjust values of electrical power to feeding resistors, in order to portray several conditions of energy decay of nuclear reactor in a steady state. Data acquisition system allows the measurement and monitoring of the evolution of the temperature in various points through thermocouples installed in strategic points along hydraulic circuit. The behavior of the natural circulation phenomenon was monitored by graphical interface on computer screen, showing the temperature evolutions of measuring points and results stored in digital spreadsheets. The results stored in digital spreadsheets allowed the getting of data to graphic construction and discussion about natural circulation phenomenon. Finally, the calculus of Reynolds number allowed the establishment for a correlation of friction in function of geometric scales of length, heights and cross section of tubing, considering a natural circulation flow throughout in the region of hot leg. (author)

  17. Tissue distribution of DNA adducts and their persistence in blood of mice exposed to benzene

    Energy Technology Data Exchange (ETDEWEB)

    Guilan Li; Wang Chunguang; Songnian Yin [Institute of Occupational Medicine Chinese Academy of Preventive Medicine, Beijing (China); Weidong Xin [Medical College of Qingdao, Shandong Province (China)


    Chemicals combine with DNA, resulting in DNA damage, which could initiate carcinogenesis. To study whether benzene or benzene metabolites bind to DNA, DNA adducts in various tissues and their persistence in leukocytes were examined using the {sup 32}P-postlabeling assay. LACA mice were dosed in with benzene at 500 mg/kg bw twice daily for 5 days. Two additional spots of DNA adducts are formed in bone marrow cells, liver cells, and peripheral blood compared with control mice. The relative adduct labeling values are 10.39, 11.32, and 13.77 adducts; x 10{sup -8} nucleotides in these tissues, respectively. DNA adducts in blood leukocytes were observed at 1, 4, 7, 14, and 21 days after exposure to benzene, but adduct levels decreased as a function of time. Relative adduct labeling of {open_quotes}adduct B{close_quotes} declined linearly but mildly, while {open_quotes}adduct C{close_quotes} displayed a stepwise decrease. The relative adduct labeling values of both these adducts at day 14 were 50% of those at day 1 after the last treatment. Both adducts were still detectable at day 21 after benzene exposure. These studies demonstrate that benzene could induce DNA adducts; in bone marrow, liver, and white blood cells of mice dosed with benzene and that measurement of adducts in white blood cells may be useful as a biomarker to predict carcinogenic risk of benzene to workers exposed to benzene. 9 refs., 3 figs.

  18. Functionalization of benzene by superhalogens (United States)

    Srivastava, Ambrish Kumar; Kumar, Abhishek; Misra, Neeraj


    We perform ab initio MP2/6-311++G(d,p) calculations to analyze the molecular properties and aromaticity of NO3, BO2 as well as BF4 superhalogen substituted benzene and compare them with well known electron withdrawing group substituted benzene such as C6H5F and C6H5CN in neutral and ionic forms. It has been noticed that the properties (including aromaticity) of C6H5BO2 closely resemble those of C6H5F and C6H5CN. On the contrary, C6H5NO3 possesses some quite different properties such as high electron affinity, small frontier orbital energy gap and enhanced aromaticity. It is also revealed that C6H5BF4 exists only in the form of C6H5F⋯BF3 complex.

  19. Anaerobic degradation of benzene by enriched consortia with humic acids as terminal electron acceptors

    Energy Technology Data Exchange (ETDEWEB)

    Cervantes, Francisco J., E-mail: [Division de Ciencias Ambientales, Instituto Potosino de Investigacion Cientifica y Tecnologica (IPICyT), Camino a la Presa San Jose 2055, Col. Lomas 4a. Seccion, San Luis Potosi, SLP, 78216 Mexico (Mexico); Mancilla, Ana Rosa; Toro, E. Emilia Rios-del [Division de Ciencias Ambientales, Instituto Potosino de Investigacion Cientifica y Tecnologica (IPICyT), Camino a la Presa San Jose 2055, Col. Lomas 4a. Seccion, San Luis Potosi, SLP, 78216 Mexico (Mexico); Alpuche-Solis, Angel G.; Montoya-Lorenzana, Lilia [Division de Biologia Molecular, Instituto Potosino de Investigacion Cientifica y Tecnologica (IPICyT), Camino a la Presa San Jose 2055, Col. Lomas 4a. Seccion, San Luis Potosi, SLP, 78216 Mexico (Mexico)


    Highlights: {yields} Enriched consortia were able to couple the anaerobic degradation of benzene to the reduction of humic acids. {yields} Electron-equivalents derived from anaerobic benzene oxidation were highly recovered as reduced humic acids. {yields} Several species from classes {beta}-, {delta}- and {gamma}-Proteobacteria were enriched during the anaerobic degradation of benzene. - Abstract: The anaerobic degradation of benzene coupled to the reduction of humic acids (HA) was demonstrated in two enriched consortia. Both inocula were able to oxidize benzene under strict anaerobic conditions when the humic model compound, anthraquinone-2,6-disulfonate (AQDS), was supplied as terminal electron acceptor. An enrichment culture originated from a contaminated soil was also able to oxidize benzene linked to the reduction of highly purified soil humic acids (HPSHA). In HPSHA-amended cultures, 9.3 {mu}M of benzene were degraded, which corresponds to 279 {+-} 27 micro-electron equivalents ({mu}Eq) L{sup -1}, linked to the reduction of 619 {+-} 81 {mu}Eq L{sup -1} of HPSHA. Neither anaerobic benzene oxidation nor reduction of HPSHA occurred in sterilized controls. Anaerobic benzene oxidation did not occur in soil incubations lacking HPSHA. Furthermore, negligible reduction of HPSHA occurred in the absence of benzene. The enrichment culture derived from this soil was dominated by two {gamma}-Proteobacteria phylotypes. A benzene-degrading AQDS-reducing enrichment originated from a sediment sample showed the prevalence of different species from classes {beta}-, {delta}- and {gamma}-Proteobacteria. The present study provides clear quantitative demonstration of anaerobic degradation of benzene coupled to the reduction of HA.

  20. Assessing benzene-induced toxicity on wild type Euglena gracilis Z and its mutant strain SMZ. (United States)

    Peng, Cheng; Arthur, Dionne M; Sichani, Homa Teimouri; Xia, Qing; Ng, Jack C


    Benzene is a representative member of volatile organic compounds and has been widely used as an industrial solvent. Groundwater contamination of benzene may pose risks to human health and ecosystems. Detection of benzene in the groundwater using chemical analysis is expensive and time consuming. In addition, biological responses to environmental exposures are uninformative using such analysis. Therefore, the aim of this study was to employ a microorganism, Euglena gracilis (E. gracilis) as a putative model to monitor the contamination of benzene in groundwater. To this end, we examined the wild type of E. gracilis Z and its mutant form, SMZ in their growth rate, morphology, chlorophyll content, formation of reactive oxygen species (ROS) and DNA damage in response to benzene exposure. The results showed that benzene inhibited cell growth in a dose response manner up to 48 h of exposure. SMZ showed a greater sensitivity compared to Z in response to benzene exposure. The difference was more evident at lower concentrations of benzene (0.005-5 μM) where growth inhibition occurred in SMZ but not in Z cells. We found that benzene induced morphological changes, formation of lipofuscin, and decreased chlorophyll content in Z strain in a dose response manner. No significant differences were found between the two strains in ROS formation and DNA damage by benzene at concentrations affecting cell growth. Based on these results, we conclude that E. gracilis cells were sensitive to benzene-induced toxicities for certain endpoints such as cell growth rate, morphological change, depletion of chlorophyll. Therefore, it is a potentially suitable model for monitoring the contamination of benzene and its effects in the groundwater.

  1. Benzene inhalation effects upon tetanus antitoxin. Responses and leukemogenesis in mice

    Energy Technology Data Exchange (ETDEWEB)

    Stoner, R D; Drew, R T; Bernstein, D M


    The effects of inhaled benzene on primary and secondary antibody responses and the incidence of leukemia in mice are reported. Young adult mice were given 5, 12, or 22 exposures to 400 ppM benzene for 6 hrs/day 5 days/week. After the exposure periods, the mice were immunized with absorbed tetanus toxoid (APTT) and/or fluid tetanus toxid (FTT). Exposure to benzene increasingly suppressed primary antibody responses to both antigens. Secondary antibody responses to FTT were nearly normal in animals given 10, 15, or 20 exposures to 400 ppM benzene. Other groups of mice were exposed to either 200 ppM or 50 ppM benzene. Primary antibody responses elicited with FTT and/or APTT were nearly normal in all mice exposed to 50 ppM benzene and in mice exposed to 200 ppM benzene for 5 days. However, 10 and 20 exposures to 200 ppM benzene inhibited antibody production. The effects of chronically inhaled 300 ppM benzene on the time of onset and incidence of leukemia in 400 7-month-old female HRS/J mice were also studied. Two genotypes were used; the (hr/hr) hairless mice are leukemia-prone, whereas the (hr/+) haired mice are more resistant to leukemia. The exposure continued for a period of 6 months. Lymphoid, myeloid, and mixed (lymphoid and myeloid) leukemias were observed. Ninety percent of the (hr/hr) mice exposed to benzene died from leukemia as compared with 91% for the (hr/hr) air control group. Eighty-five percent of the (hr/+) mice exposed to benzene died from leukemia as compared with 81% for the (hr/+) air control group. Exposures to 300 ppM benzene did not alter the time of onset or the incidence of leukemia commonly expected in HRS/J mice.

  2. Vapor pressure studies of the solubilization of hydrocarbons by surfactant micelles. Final report, April 1, 1984-December 31, 1984. [Solubilization data for system benzene/sodium octylsulfate/sodium chloride/water at 15/sup 0/, 25/sup 0/, 35/sup 0/ and 45/sup 0/C

    Energy Technology Data Exchange (ETDEWEB)

    Christian, S.D.; Tucker, E.E.


    This final report describes vapor pressure studies of the solubilization of hydrocarbons and hydrocarbon derivatives by aqueous micellar solutions. An automated vapor pressure apparatus and a manual apparatus incorporating a mercury-covered sintered-glass disk inlet valve were used to obtain highly precise data for the solubilization of hydrocarbons and aliphatic alcohols into aqueous solutions of the ionic surfactants sodium octylsulfate and n-hexadecylpyridinium chloride (cetylpyridinium chloride). A mass-action model based on a modification of the Poisson distribution equations has been developed and applied to data for the system benzene/sodium octylsulfate/sodium chloride/water at 15/sup 0/, 25/sup 0/, 35/sup 0/, and 45/sup 0/C. An excellent goodness of fit is achieved with the model. Tabulated experimental results (485 sets of activity and concentration data) are included in this report. 12 references, 2 figures.

  3. Formation of a new benzene-ethane co-crystalline structure under cryogenic conditions. (United States)

    Vu, Tuan Hoang; Cable, Morgan L; Choukroun, Mathieu; Hodyss, Robert; Beauchamp, Patricia


    We report the first experimental finding of a solid molecular complex between benzene and ethane, two small apolar hydrocarbons, at atmospheric pressure and cryogenic temperatures. Considerable amounts of ethane are found to be incorporated inside the benzene lattice upon the addition of liquid ethane onto solid benzene at 90-150 K, resulting in formation of a distinctive co-crystalline structure that can be detected via micro-Raman spectroscopy. Two new features characteristic of these co-crystals are observed in the Raman spectra at 2873 and 1455 cm(-1), which are red-shifted by 12 cm(-1) from the υ1 (a1g) and υ11 (eg) stretching modes of liquid ethane, respectively. Analysis of benzene and ethane vibrational bands combined with quantum mechanical modeling of isolated molecular dimers reveal an interaction between the aromatic ring of benzene and the hydrogen atoms of ethane in a C-H···π fashion. The most favored configuration for the benzene-ethane dimer is the monodentate-contact structure, with a calculated interaction energy of 9.33 kJ/mol and an equilibrium bonding distance of 2.66 Å. These parameters are comparable to those for a T-shaped co-crystalline complex between benzene and acetylene that has been previously reported in the literature. These results are relevant for understanding the hydrocarbon cycle of Titan, where benzene and similar organics may act as potential hydrocarbon reservoirs due to this incorporation mechanism.

  4. Combined analysis of job and task benzene air exposures among workers at four US refinery operations. (United States)

    Burns, Amanda; Shin, Jennifer Mi; Unice, Ken M; Gaffney, Shannon H; Kreider, Marisa L; Gelatt, Richard H; Panko, Julie M


    Workplace air samples analyzed for benzene at four US refineries from 1976 to 2007 were pooled into a single dataset to characterize similarities and differences between job titles, tasks and refineries, and to provide a robust dataset for exposure reconstruction. Approximately 12,000 non-task (>180 min) personal samples associated with 50 job titles and 4000 task (job titles and task codes across all four refineries, and (5) our analysis of variance (ANOVA) of the distribution of benzene air concentrations for select jobs/tasks across all four refineries. The jobs and tasks most frequently sampled included those with highest potential contact with refinery product streams containing benzene, which reflected the targeted sampling approach utilized by the facility industrial hygienists. Task and non-task data were analyzed to identify and account for significant differences within job-area, task-job, and task-area categories. This analysis demonstrated that in general, areas with benzene containing process streams were associated with greater benzene air concentrations compared to areas with process streams containing little to no benzene. For several job titles and tasks analyzed, there was a statistically significant decrease in benzene air concentration after 1990. This study provides a job and task-focused analysis of occupational exposure to benzene during refinery operations, and it should be useful for reconstructing refinery workers' exposures to benzene over the past 30 years.

  5. Determination of benzene in different food matrices by distillation and isotope dilution HS-GC/MS

    Energy Technology Data Exchange (ETDEWEB)

    Medeiros Vinci, Raquel [Department of Food Safety and Food Quality, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent (Belgium); Canfyn, Michael [Food, Medicines and Consumer Safety, Scientific Institute of Public Health, Rue Juliette Wytsmanstraat 14, 1050 Brussels (Belgium); De Meulenaer, Bruno [Department of Food Safety and Food Quality, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent (Belgium); Schaetzen, Thibault de; Van Overmeire, Ilse; De Beer, Jacques [Food, Medicines and Consumer Safety, Scientific Institute of Public Health, Rue Juliette Wytsmanstraat 14, 1050 Brussels (Belgium); Van Loco, Joris, E-mail: Joris.VanLoco@iph.fgov.BE [Food, Medicines and Consumer Safety, Scientific Institute of Public Health, Rue Juliette Wytsmanstraat 14, 1050 Brussels (Belgium)


    Benzene is classified by the IARC as carcinogenic to humans. Several sources may contribute for the occurrence of benzene in foods, such as, environmental contamination and the reaction of benzoate salts with ascorbic acid (naturally present or added as food additives). Matrix effect on benzene recovery (e.g. in fatty foods) and artefactual benzene formation from benzoate during analysis in the presence of ascorbate are some of the challenges presented when determining benzene in a wide range of foodstuffs. Design of experiment (DOE) was used to determine the most important variables in benzene recovery from headspace GC/MS. Based on the results of the DOE, a versatile method for the extraction of benzene from all kind of food commodities was developed. The method which consisted of distillation and isotope dilution HS-GC/MS was in-house validated. Artefactual benzene was prevented by addition of a borate buffer solution (pH 11) under distillation conditions. The method presented in this study allows the use of a matrix-independent calibration with detection limits below the legal limit established by the European Council for benzene in drinking water (1 {mu}g L{sup -1}).

  6. Determination of benzene in different food matrices by distillation and isotope dilution HS-GC/MS. (United States)

    Vinci, Raquel Medeiros; Canfyn, Michael; De Meulenaer, Bruno; de Schaetzen, Thibault; Van Overmeire, Ilse; De Beer, Jacques; Van Loco, Joris


    Benzene is classified by the IARC as carcinogenic to humans. Several sources may contribute for the occurrence of benzene in foods, such as, environmental contamination and the reaction of benzoate salts with ascorbic acid (naturally present or added as food additives). Matrix effect on benzene recovery (e.g. in fatty foods) and artefactual benzene formation from benzoate during analysis in the presence of ascorbate are some of the challenges presented when determining benzene in a wide range of foodstuffs. Design of experiment (DOE) was used to determine the most important variables in benzene recovery from headspace GC/MS. Based on the results of the DOE, a versatile method for the extraction of benzene from all kind of food commodities was developed. The method which consisted of distillation and isotope dilution HS-GC/MS was in-house validated. Artefactual benzene was prevented by addition of a borate buffer solution (pH 11) under distillation conditions. The method presented in this study allows the use of a matrix-independent calibration with detection limits below the legal limit established by the European Council for benzene in drinking water (1 microg L(-1)).

  7. Continuous game dynamics: an experimental study.

    Energy Technology Data Exchange (ETDEWEB)

    Patelli, P. (Palolo); Sato, Yuzuru


    In this paper we study an experiment with human agents strategically interacting in a game characterized by continuous time and continuous strategy space. The research is focused in studying the agents interaction dynamic under different experimental settings. The agents play a two person game that is an extension of the classic Cournot duopoly. Having agents making decision continuously allows us to track the temporal structure of strategy evolution very precisely. We can follow the agents continuous behavior evolution avoiding the data under-sampling. To our knowledge this is the first attempt to approach experimentally the continuous time decision making. We also emphasize that the focus of our work is not the Cournot model but rather the more general problem of studying the agents strategic interaction dynamic in continuous space time. Flaming the problem as the well studied Cournot Duopoly would be a good starting point. In economics dynamics studies the oligopoly model literature in both discrete and continuous time is one of the richest. There is also a vast literature in experimental economics about repeated games in general and more specifically in duopoly/oligopoly models. Cox and Walker studied whether subjects can learn to play the Cournot Duopoly strategies comparing the experimental results with the theoretical prediction of learning models. The Cox Walker experiment differs from our settings because it is in discrete time and is an evolutionary dynamics framework through a random matching mechanism of the experimental subjects. From the theoretical perspective many works have been focused in studying the Cournot model in a dynamical settings. Okuguchi and Szidarovsky formulated a continuous time version of the Cournot Oligopoly with multiproduct firms. They analyzed the stability of the equilibrium and proved that it is stable, under certain conditions, independently from the value of the adjustments. Chiarella and Khomin extended this analysis to

  8. Experimental Setups for Single Event Effect Studies

    Directory of Open Access Journals (Sweden)

    N. H. Medina


    Full Text Available Experimental setups are being prepared to test and to qualify electronic devices regarding their tolerance to Single Event Effect (SEE. A multiple test setup and a new beam line developed especially for SEE studies at the São Paulo 8 UD Pelletron accelerator were prepared. This accelerator produces proton beams and heavy ion beams up to 107Ag. A Super conducting Linear accelerator, which is under construction, may fulfill all of the European Space Agency requirements to qualify electronic components for SEE.

  9. Experimental study of oxidative DNA damage

    DEFF Research Database (Denmark)

    Loft, S; Deng, Xiaohong; Tuo, J


    of dative DNA damage and tumour formation. In principle the level of oxidative DNA damage in an organ or cell may be studied by measurement of modified bases in extracted DNA by immunohistochemical visualisation, and from assays of strand breakage before and after treatment with repair enzymes. However......Animal experiments allow the study of oxidative DNA damage in target organs and the elucidation of dose-response relationships of carcinogenic and other harmful chemicals and conditions as well as the study of interactions of several factors. So far the effects of more than 50 different chemical...... to induce oxidative DNA damage in experimental animals. The hepatocarcinogen 2-nitropropane induces up to 10-fold increases in 8-oxodG levels in rat liver DNA. The level of 8-oxodG is also increased in kidneys and bone marrow but not in the testis. By means of 2-nitropropane we have shown correspondence...

  10. Experimental study of rf pulsed heating

    CERN Document Server

    Laurent, L; Nantista, C; Dolgashev, V; Higashi, Y; Aicheler, M; Tantawi, S; Wuensch, W


    Cyclic thermal stresses produced by rf pulsed heating can be the limiting factor on the attainable reliable gradients for room temperature linear accelerators. This is especially true for structures that have complicated features for wakefield damping. These limits could be pushed higher by using special types of copper, copper alloys, or other conducting metals in constructing partial or complete accelerator structures. Here we present an experimental study aimed at determining the potential of these materials for tolerating cyclic thermal fatigue due to rf magnetic fields. A special cavity that has no electric field on the surface was employed in these studies. The cavity shape concentrates the magnetic field on one flat surface where the test material is placed. The materials tested in this study have included oxygen free electronic grade copper, copper zirconium, copper chromium, hot isostatically pressed copper, single crystal copper, electroplated copper, Glidcop (R), copper silver, and silver plated co...

  11. Experimental study of ore gabbro liquid immiscibility

    Institute of Scientific and Technical Information of China (English)

    SANG; Zunan; XIA; Bin; ZHOU; Yongsheng; JIN; Zhenmin


    In this paper, the authors present the results of a preliminary experimental study on partial melting of fine-grained gabbro, Panzhihua, Sichuan Province, China. Experiments were conducted under (confining) pressure ranging from 450 to 500 MPa and temperature of 900-1200℃. The results show that the initial melt is distributed along grain boundaries and triple junctions. Liquid immiscibility phenomena are noted in the melt with two compositional different melt phases, i.e. matrix and sphere phases. The matrix phase is relatively rich in Si, Al and K, and is depleted in Mg, Fe, Ca, Na and Ti, whereas the sphere phase shows opposite trends. The calculation of the melt free energy indicates that the liquid immiscibility is governed by the rule of thermodynamics, as the liquid immiscibility would result in the decrease in free energy of the melt system. The field relationships suggest that the liquid immiscibility may have played an important role in the generation of ore magma of Panzhihua V-Ti magnetite ore deposit. This study thus provides experimental constraints on the mechanism of the formation of V-Ti magnetite deposite.

  12. Experimental study of diffusion charging of aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Pui, D.Y.H.


    The electrical charging of aerosol particles by unipolar gaseous ions was studied theoretically and experimentally. The primary objective of the study was to make precise determinations of the aerosol particle charge under various conditions of charging and to compare the experimental results with those predicted by theory. Experiments were performed using monodisperse oleic acid aerosols generated by a vibrating orifice generator, monodisperse NaCl and DOP (di-octyl phthalate) aerosols generated by an electrostatic classification method, and sulfuric acid aerosols generated by the photo-chemical conversion of gaseous SO/sub 2/ in the smog chamber. The experiments covered a particle size range of 0.0075 to 5.04 diameter. The corresponding range in Knudsen number (Kn = lambda/sub i//a, lambda/sub i/ = mean free path of ions, a = particle radius) was from 0.0056 to 3.86. The charging parameter, n/sub 0/t, was varied between 2.56 x 10/sup 6/ to 5.1 x 10/sup 7/ ion-s/cc, where n/sub 0/ is the concentration of ions and t is the charging time. Comparisons of the results with available aerosol charging theories indicate that there is reasonable agreement between the theory and experiment in the continuum regime (Kn << 1) where the classical Fuchs--Pluvinage equation is expected to apply. However, in the free molecular (Kn >> 1) and the transition regimes (Kn approx. or equal to 1), where the ion mean free path is no longer small in comparison with particle size, there is considerable discrepancy between the experimental data and available charging theories. A semi-empirical equation was developed which agrees well with the experimental data over the entire range of particle size and charging parameters covered in the experiments. Theoretical results are presented showing the distribution of charges on the particles as a function of particle size and the charging parameter n/sub 0/t. 70 figures, 24 tables, 112 references. (auth)

  13. A laboratory experimental setup for photo-absorption studies using synchrotron radiation

    CERN Document Server

    Shastri, A; Saraswati, P; Sunanda, K


    The photophysics beamline, which is being installed at the 450 MeV Synchrotron Radiation Source (SRS), Indus-l, is a medium resolution beamline useful for a variety of experiments in the VUV region viz. 500-2000 A. One of the major applications of this beamline is gas-phase photo-absorption studies. An experimental set up to be used for these experiments was designed, developed and tested in our laboratory. The setup consists of a high vacuum absorption cell, 1/4 m monochromator and detection system. For the purpose of testing, xenon and tungsten continuum sources were used and absorption spectra were recorded in the UV region. This setup was used to record the absorption spectrum of a few molecules like acetone, ammonia, benzene, formaldehyde and acetaldehyde in order to evaluate the performance of the experimental system which will subsequently be used with the photophysics beamline. Details of the design, fabrication and testing of the absorption cell and experimental procedures are presented in this repor...

  14. Hydrothermal synthesis and structural studies of a new coordination polymer of lanthanum(Ⅲ) with benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridine

    Institute of Scientific and Technical Information of China (English)

    Masoumeh Tabatabaee; Mahboubeh A. Sharif; Fatemeh Vakili; Saina Saheli


    A new lanthanum complex formulated as { (bpyH2)[La(btc)(H2O)4(NO3)]·2H2O }n (1) (btcH4=benzene-1,2,4,5-tetracarboxylic acid; bpy=4,4'-bipyridine) was hydrothermally synthesized. The complex was characterized by FT-IR spectroscopy, elemental analysis and X-ray diffraction. X-ray crystal structural analysis revealed that the compound belonged to the monoclinic space group C2/c with cell parameters a= 1.42806(7) nm, b=1.10258(5) ran, c=-1.60333(8) nm and β=101.9400(10)°. The complex was polymeric with La<Ⅲ atoms linked by four O atoms from two carboxylate groups of one benzene-1,2,4,5-tetracarboxylate. The LaⅢ atom was ten coordinated in a distorted tetracapped trigonal prism. In the crystal structure, a wide range of noncovalent interactions consisting of hydrogen bonding (of the types of O-H…O, N-H…O and C-H…O) and ion pairing interactions connected the various components into a supramolecular structure.

  15. A lack of consensus in the literature findings on the removal of airborne benzene by houseplants: Effect of bacterial enrichment (United States)

    Sriprapat, Wararat; Strand, Stuart E.


    Removal rates of benzene and formaldehyde gas by houseplants reported by several laboratories varied by several orders of magnitude. We hypothesized that these variations were caused by differential responses of soil microbial populations to the high levels of pollutant used in the studies, and tested responses to benzene by plants and soils separately. Five houseplant species and tobacco were exposed to benzene under hydroponic conditions and the uptake rates compared. Among the test plants, Syngonium podophyllum and Chlorophytum comosum and Epipremnum aureum had the highest benzene removal rates. The effects of benzene addition on populations of soil bacteria were determined using reverse transcription quantitative PCR (RT-qPCR) assays targeting microbial genes involved in benzene degradation. The total bacterial population increased as shown by increases in the levels of eubacteria 16S rRNA, which was significantly higher in the high benzene incubations than in the low benzene incubations. Transcripts (mRNA) of genes encoding phenol monooxygenases, catechol-2,3-dioxygenase and the housekeeping gene rpoB increased in all soils incubated with high benzene concentrations. Therefore the enrichment of soils with benzene gas levels typical of experiments with houseplants in the literature artificially increased the levels of total soil bacterial populations, and especially the levels and activities of benzene-degrading bacteria.

  16. Impact of a new gasoline benzene regulation on ambient air pollutants in Anchorage, Alaska (United States)

    Yano, Yuriko; Morris, Stephen S.; Salerno, Christopher; Schlapia, Anne M.; Stichick, Mathew


    The purpose of this study was to quantify the impact of a new U.S. Environmental Protection Agency (EPA) standard that limits the amount of benzene allowed in gasoline on ambient benzene concentrations. This new standard, together with two companion regulations that limit cold-temperature automotive emissions and the permeability of portable fuel containers, was expected to lower the levels of ambient benzene and other volatile organic compounds (VOCs) nationwide. In this study the impact of the gasoline benzene standard was evaluated in Anchorage, Alaska in a two-phase ambient air monitoring study conducted before and after the new gasoline standard was implemented. Gasoline sold by Anchorage retailers was also evaluated in each phase to determine the content of benzene and other gasoline components. The average benzene content in Anchorage gasoline was reduced by 70%, from 5.05% (w/w) to 1.53% (w/w) following the implementation of the standard. The annual mean ambient benzene concentration fell by 51%, from 0.99 ppbv in Phase 1 to 0.49 ppbv in Phase 2. Analysis suggests the change in gasoline benzene content alone reduced benzene emissions by 46%. The changes in toluene, ethylbenzene, and xylene content in gasoline between Phase 1 and 2 were relatively small and the differences in the mean ambient concentrations of these compounds between phases were modest. Our results suggest that cold winter communities in high latitude and mountainous regions may benefit more from the gasoline benzene standard because of high benzene emissions resulting from vehicle cold start and a tendency to develop atmospheric stagnation conditions in the winter.

  17. An Experimental Study of Soft Lubrication (United States)

    Wu, Qianhong; Gacka, Thomas; Nathan, Rungun; Wu, Li-Zhu; Cbmss Team


    Lift generation in soft porous media, as a planing surface glides over it, is a new topic in porous media flow with superior potential for lubrication and squeeze damping. This paper presents the first experimental study of this phenomenon. The experimental setup consists of a running conveyer belt covered with a soft porous sheet, and a stationary instrumented inclined planar upper board. Twelve pressure transducers mounted on the upper board captured the pore pressure generation, while a load cell was used to capture the total lifting force, arising from both the pore pressure and the compression of the solid fibers. One finds that the pore pressure distribution is consistent with theoretical predictions (Feng and Weinbaum, JFM, 2000; Wu et al., MSSE, 2006, 2011), and depends on the running belt velocity, U, the mechanical properties of the porous material, and the compression ratios of the porous layer. For a typical trial (h2/h1=5,h2/h0=1, U=3.8 m/s, where h2, h1, and h0 are the leading edge, trailing edge, and undeformed porous layer thicknesses, respectively), 68% of the lifting force was generated by the pore pressure. It conclusively demonstrates the validity of using soft porous materials for super lubrication. applications. Villanova Cellular Biomechanics and Sports Science Laboratory.

  18. Experimental and computational thermochemical study of oxindole

    Energy Technology Data Exchange (ETDEWEB)

    Miranda, Margarida S., E-mail: msmirand@fc.up.p [Centro de Investigacao em Quimica, Departamento de Quimica e Bioquimica, Faculdade de Ciencias da Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto (Portugal); Centro de Geologia da Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto (Portugal); Matos, M. Agostinha R., E-mail: marmatos@fc.up.p [Centro de Investigacao em Quimica, Departamento de Quimica e Bioquimica, Faculdade de Ciencias da Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto (Portugal); Morais, Victor M.F., E-mail: vmmorais@icbas.up.p [Centro de Investigacao em Quimica, Departamento de Quimica e Bioquimica, Faculdade de Ciencias da Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto (Portugal); Instituto de Ciencias Biomedicas Abel Salazar, ICBAS, Universidade do Porto, P-4099-003 Porto (Portugal); Liebman, Joel F., E-mail: jliebman@umbc.ed [Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, MD 21250 (United States)


    An experimental and computational thermochemical study was performed for oxindole. The standard (p{sup 0}=0.1MPa) molar enthalpy of formation of solid oxindole was derived from the standard molar energy of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The respective standard molar enthalpy of sublimation, at T = 298.15 K, was measured by Calvet microcalorimetry. The standard molar enthalpy of formation in the gas phase was derived as -(66.8 {+-} 3.2) kJ . mol{sup -1}. Density functional theory calculations with the B3LYP hybrid functional and the 6-31G* and 6-311G** sets have also been performed in order to obtain the most stable conformation of oxindole. A comparison has been made between the structure of oxindole and that of the related two-ring molecules: indoline and 2-indanone and the one-ring molecules: pyrrolidine and 2,3-dihydropyrrole. The G3(MP2)//B3LYP method and appropriate reactions were used to obtain estimates of the standard molar enthalpy of formation of oxindole in the gas phase, at T = 298.15 K. Computationally obtained estimates of the enthalpy of formation of oxindole are in very good agreement with the experimental gas phase value. The aromaticity of oxindole was evaluated through the analysis of the nucleus independent chemical shifts (NICS) obtained from the B3LYP/6-311G** wave functions.

  19. Experimental Study on Unconfined Vapor Cloud Explosion

    Institute of Scientific and Technical Information of China (English)

    毕明树; ABULITI; Abudula


    An experimental system was setup to study the pressure field of unconfined vapor cloud explosions.The semi-spherical vapor clouds were formed by slotted 0.02mm polyethylene film.In the Center of the cloud was an ignition electrode that met ISO6164"Explosion protection System" and NFPA68 "Guide for Venting of Deflagrations". A data-acquisition system,with dymame responding time less than 0.001s with 0.5% accuracy,recorded the pressure-time diagram of acetylene-air mixture explosion with stoichiometrical ratio.The initial cloud diameters varied from 60cm to 300cm.Based on the analysis of experimental data,the quantitative relationship is obtained for the cloud explosion pressure,the cloud radius and the distance from ignition point .Present results provide a useful way to evaluate the building damage caused by unconfined vapor cloud explosions and to determine the indispensable explosion grade in the application of multi-energy model.

  20. Metabolic Desynchronization in Critical Conditions: Experimental Study

    Directory of Open Access Journals (Sweden)

    G. V. Livanov


    Full Text Available Objective. To conduct an experimental study of the impact of the time of administration of succinic acid preparations on central nervous system (CNS function and gas exchange while simulating metabolic therapy for severe poisoning by ethyl alcohol. The study was performed on 74 male albino rats weighing 140—180 g. Acute severe and very severe intoxication was simulated, by intraabdominally administering 30% ethanol to the rats. Cytoflavin was used to simulate experimental therapy. The rate of gas exchange was estimated by the oxygen uptake determined by the closed chamber method in a Regnault apparatus (Germany. Spontaneous bioelectrical activity was recorded in the frontooccipital lead by the routine procedure. External pain stimulation and rhythmical photostimulation were employed to evaluate cerebral responsiveness. Heterodirectional EEG changes in the «early» and «late» administration of succinate were not followed by the similar alterations of gas exchange: oxygen consumption in both the «early» and «late» administration of succinate remained significantly lower than in the control animals. With the late administration of succinate to the animals with mixed (toxic and hypoxic coma, the so-called discrepancy between the noticeably increased energy production and brutally diminished metabolism occurred. It may be just the pathological mechanism that was the basis for higher mortality in the late succinate administration group. The findings and their analysis make it possible to advance a hypothesis that succinate may cause metabolic desynchronization if activation of metabolic processes takes place under severe tissue respiratory tissue depression. In these cases, there is a severe damage to tissue and chiefly the brain. This manifests itself as EEG epileptiform activity splashes preceding the animals’ death. Therefore, resuscitation aimed at restoring the transport of oxygen and its involvement in tissue energy processes should

  1. Hydrogenation of Benzene over Mo2C/Al2O3 Catalyst

    Institute of Scientific and Technical Information of China (English)

    Zhang Jing; Wu Weicheng


    The process of benzene hydrogenation over Mo2C catalyst has been studied.Mo2C was the active phase in benzene hydrogenation.The major problem with the metal carbides was their poor stability due to deactivation by carbon deposition.

  2. Differential susceptibility of rats and guinea pigs to the ototoxic effects of ethyl benzene

    NARCIS (Netherlands)

    Cappaert, NLM; Klis, SFL; Muijser, H; Kulig, BM; Ravensberg, LC; Smoorenburg, GF


    The present study was designed to compare the ototoxic effects of volatile ethyl benzene in guinea pigs and rats. Rats showed deteriorated auditory thresholds in the mid-frequency range, based on electrocochleography, after 550-ppm ethyl benzene (8 h/day, 5 days). Outer hair cell (OHC) loss was foun


    Little is known about the formation and disposition of benzene oxide (BO), the initial metabolite arising from oxidation of benzene by cytochrome P450. In this study, reactions of BO with hemoglobin (Hb) and albumin (Alb) were investigated in blood from B6C3F1 mice, F344 rats, ...

  4. Lipid peroxidation in experimental uveitis: sequential studies. (United States)

    Goto, H; Wu, G S; Chen, F; Kristeva, M; Sevanian, A; Rao, N A


    Previously we have detected the occurrence of retinal lipid peroxidation initiated by phagocyte-derived oxygen radicals in experimental autoimmune uveitis (EAU). In the current studies, the confirmation of inflammation-mediated lipid peroxidation was proceeded further to include measurement of multiple parameters, including conjugated dienes, ketodienes, thiobarbituric acid reactive substances and fluorescent chromolipids. The assay for myeloperoxidase, a measure for the number of polymorphonuclear leukocytes in the inflammatory sites was also carried out. The levels of all these parameters were followed through the course of EAU development. The sequential evaluation of histologic changes using both light and electron microscopy was also carried out and the results were correlated with lipid peroxidation indices. These data suggest that the retinal lipid peroxidation plays a causative role in the subsequent retinal degeneration.

  5. Experimental studies on ozonation of ethylenethiourea

    Institute of Scientific and Technical Information of China (English)

    Xinyu Dong; Junwang Meng; Bo Yang; Yang Zhang; Jie Gan; Xi Shu; Jinian Shu


    The experimental study on ozonation of ethylenethiourea (ETU) is conducted. The reaction of gas-phase ETU with 0.63 × l06 mol/L ozone is carried out in a 200-L reaction chamber. The secondary organic aerosol (SOA) resulted from the ozonation of gas-phase ETU is observed with a scanning mobility particle size (SMPS). The rapid exponential growth of SOA reveals that the atmospheric lifetime of ETU vapor towards ozone reaction is less than four days. The ozonation of dry ETU particles, ETU-contained water droplets and ETU aqueous solution is investigated with a vacuum ultraviolet photoionization aerosol time-of-flight mass spectrometer (VUVATOFMS). The formation of 2-imidazoline is observed in the ozonation of dry ETU particles and ETU-contained water droplets. The formation of 2-imidazoline and ethylenerea is observed in the ozonation of ETU aqueous solution.

  6. Cognitive network structure: an experimental study

    CERN Document Server

    Guazzini, Andrea; Bagnoli, Franco; Carletti, Timoteo; Grotto, Rosapia Lauro


    In this paper we present first experimental results about a small group of people exchanging private and public messages in a virtual community. Our goal is the study of the cognitive network that emerges during a chat seance. We used the Derrida coefficient and the triangle structure under the working assumption that moods and perceived mutual affinity can produce results complementary to a full semantic analysis. The most outstanding outcome is the difference between the network obtained considering publicly exchanged messages and the one considering only privately exchanged messages: in the former case, the network is very homogeneous, in the sense that each individual interacts in the same way with all the participants, whilst in the latter the interactions among different agents are very heterogeneous, and are based on "the enemy of my enemy is my friend" strategy. Finally a recent characterization of the triangular cliques has been considered in order to describe the intimate structure of the network. E...

  7. [Endodontics in horses. An experimental study]. (United States)

    Garcia, F; Sanromán, F; Llorens, M P


    A total of 44 experimental endodontic treatments were performed in incisors of eight horses of different ages. Four different endodontic pastes were used: Cloropercha, AH26 De Trey, Eugenol-Endometasone, and Universal N2. Gutta-percha points were also included in the last two treatments. Access to the pulp cavity of incisors was gained through their vestibular and occlusal faces. Holes drilled in vestibular faces were sealed with composite and those drilled in occlusal faces were sealed with Amalgama. Animals were observed during eighteen months at least after endodontics. Radiographic controls were done just after surgery and before slaughtering. Treated incisors and alveoli were studied histopathologically. During the experiment all animals were in good condition. They ate apparently without trouble, and neither clinical nor radiological signs were present.

  8. Retrospective exposure assessment for benzene in the Australian petroleum industry

    Energy Technology Data Exchange (ETDEWEB)

    Glass, D.C. [Deakin Univ., Occupational Hygiene Unit, Geelong, VIC (Australia); Melbourne Univ., Dept. of Public Health and Community Medicine, Carlton, VIC (Australia); Adams, G.G.; Manuell, R.W.; Bisby, J.A. [Melbourne Univ., Dept. of Public Health and Community Medicine, Carlton, VIC (Australia)


    An excess of lympho-haematopoietic (LH) cancers has been identified in the Australian petroleum industry through the Health Watch surveillance programme. A nested case-control study is being conducted to investigate this excess. This paper describes the methods used to provide quantitative estimates of benzene exposure for each of the subjects in the case-control study. Job histories were compiled for each subject from interviews and company employment records. Site visits and telephone interviews were used to identify the tasks included in each job title. Details about the tasks such as their frequency, the technology in use and about changes that had taken place over the years were also gathered. Exposure dated back to the late 1940s for a few subjects. Collaborating petroleum companies provided recent benzene exposure monitoring data. These were used to generate Base Estimates of exposure for each task, augmented with data from the literature where necessary. Past exposures were estimated from the Base Estimates by means of an exposure algorithm. The modifying effects of technological changes and changes to the product were used in the algorithm. The algorithm was then computed to give, for each job, for each subject, an estimate of average benzene exposure in ppm in the workplace atmosphere (Workplace Estimate). This value was multiplied by the years for which the job was held and these values summed to give an estimate of Cumulative Estimate of benzene in ppm-years. The occupational hygienists performing the exposure assessment did so without knowledge of the case or control status of subjects. Overall exposures to benzene in the Australian petroleum industry were low, and virtually all activities and jobs were below a time-weighted average of 5 ppm. Exposures in terminals were generally higher than at refineries. Exposures in upstream areas were extremely low. Estimates of Cumulative Estimate to benzene ranged from 0.005 to 50.9 ppm-years. (Author)

  9. Experimental and theoretical study of reflux condensation

    Energy Technology Data Exchange (ETDEWEB)

    Bakke, Knut


    This thesis studies the separation of gas mixtures in a reflux condenser. also called a dephlegmator. Reflux condensation is separation of a gas mixture, in reflux flow with condensing liquid, under continuous heat removal. A numerical model of a dephlegmator for binary mixtures was developed. The model may readily be extended to multi-component mixtures, as the solution method is based on a matrix solver. Separation of a binary mixture in a reflux condenser test rig is demonstrated. The test facility contains a single-tube test section that was designed and built as part of the project. Test mixtures of propane and n-butane were used, and a total of 15 experiments are reported. Limited degree of separation was achieved due to limited heat transfer area and narrow boiling point range of the test mixture. The numerical model reproduces the experimental data within reasonable accuracy. Deviation between calculated and measured properties is less than 6% of the measured temperature and less than 5% of the measured flow rate. The model is based on mechanistic models of physical processes and is not calibrated or tuned to fit the experimental data. The numerical model is applied to a number of separation processes. These case studies show that the required heat transfer area increases rapidly with increments in top product composition (light component). Flooding limits the amount of reflux liquid. The dephlegmator is suitable for separation of feed mixtures that are rich in light components. The gliding temperature in the dephlegmation process enables utilization of top product as refrigerant, with subsequent energy saving as a result. 61 refs., 50 figs., 34 tabs.

  10. Production of Phenol from Benzene via Cumene (United States)

    Daniels, D. J.; And Others


    Describes an undergraduate chemistry laboratory experiment involving the production of phenol from benzene with the intermediate production of isopropylbenzene and isopropylbenzene hydroperoxide. (SL)

  11. Male mice deficient in microsomal epoxide hydrolase are not susceptible to benzene-induced toxicity. (United States)

    Bauer, Alison K; Faiola, Brenda; Abernethy, Diane J; Marchan, Rosemarie; Pluta, Linda J; Wong, Victoria A; Gonzalez, Frank J; Butterworth, Byron E; Borghoff, Susan J; Everitt, Jeffrey I; Recio, Leslie


    Enzymes involved in benzene metabolism are likely genetic determinants of benzene-induced toxicity. Polymorphisms in human microsomal epoxide hydrolase (mEH) are associated with an increased risk of developing leukemia, specifically those associated with benzene. This study was designed to investigate the importance of mEH in benzene-induced toxicity. Male and female mEH-deficient (mEH-/-) mice and background mice (129/Sv) were exposed to inhaled benzene (0, 10, 50, or 100 ppm) 5 days/week, 6 h/day, for a two-week duration. Total white blood cell counts and bone marrow cell counts were used to assess hematotoxicity and myelotoxicity. Micronucleated peripheral blood cells were counted to assess genotoxicity, and the p21 mRNA level in bone marrow cells was used as a determinant of the p53-regulated DNA damage response. Male mEH-/- mice did not have any significant hematotoxicity or myelotoxicity at the highest benzene exposure compared to the male 129/Sv mice. Significant hematotoxicity or myelotoxicity did not occur in the female mEH-/- or 129/Sv mice. Male mEH-/- mice were also unresponsive to benzene-induced genotoxicity compared to a significant induction in the male 129/Sv mice. The female mEH-/- and 129/Sv mice were virtually unresponsive to benzene-induced genotoxicity. While p21 mRNA expression was highly induced in male 129/Sv mice after exposure to 100-ppm benzene, no significant alteration was observed in male mEH-/- mice. Likewise, p21 mRNA expression in female mEH-/- mice was not significantly induced upon benzene exposure whereas a significant induction was observed in female 129/Sv mice. Thus mEH appears to be critical in benzene-induced toxicity in male, but not female, mice.

  12. Adsorption of benzaldehyde at the surface of ice, studied by experimental method and computer simulation. (United States)

    Petitjean, Mélanie; Hantal, György; Chauvin, Coline; Mirabel, Philippe; Le Calvé, Stéphane; Hoang, Paul N M; Picaud, Sylvain; Jedlovszky, Pál


    Adsorption study of benzaldehyde on ice surfaces is performed by combining experimental and theoretical approaches. The experiments are conducted over the temperature range 233-253 K using a coated wall flow tube coupled to a mass spectrometric detector. Besides the experimental way, the adsorption isotherm is also determined by performing a set of grand canonical Monte Carlo simulations at 233 K. The experimental and calculated adsorption isotherms show a very good agreement within the corresponding errors. Besides, both experimental and theoretical studies permit us to derive the enthalpy of adsorption of benzaldehyde on ice surfaces DeltaH(ads), which are in excellent agreement: DeltaH(ads) = -61.4 +/- 9.7 kJ/mol (experimental) and DeltaH(ads) = -59.4 +/- 5.1 kJ/mol (simulation). The obtained results indicate a much stronger ability of benzaldehyde of being adsorbed at the surface of ice than that of small aliphatic aldehydes, such as formaldehyde or acetaldehyde. At low surface coverages the adsorbed molecules exclusively lie parallel with the ice surface. With increasing surface coverage, however, the increasing competition of the adsorbed molecules for the surface area to be occupied leads to the appearance of two different perpendicular orientations relative to the surface. In the first orientation, the benzaldehyde molecule turns its aldehyde group toward the ice phase, and, similarly to the molecules in the lying orientation, forms a hydrogen bond with a surface water molecule. In the other perpendicular orientation the aldehyde group turns to the vapor phase, and its O atom interacts with the delocalized pi system of the benzene ring of a nearby lying benzaldehyde molecule of the second molecular layer. In accordance with this observed scenario, the saturated adsorption layer, being stable in a roughly 1 kJ/mol broad range of chemical potentials, contains, besides the first molecular layer, also traces of the second molecular layer of adsorbed

  13. An experimental study of nerve bypass graft

    Institute of Scientific and Technical Information of China (English)

    XU Jie; LI Xue-shi


    Objective: To study the use of a nerve "bypass" graft as a possible alternative to neurolysis or segmental resection with interposition grafting in the treatment of neuroma-in-continuity. Methods: A sciatic nerve crush injury model was established in the Sprague-Dawley rat by compression with a straight hemostatic forceps. Epineurial windows were created proximal and distal to the injury site. An 8-mm segment of radial nerve was harvested and coaptated to the sciatic nerve at the epineurial window sites proximal and distal to the compressed segment (bypass group). A sciatic nerve crush injury without bypass served as a control. Nerve conduction studies were performed over an 8-week period. Sciatic nerves were then harvested and studied under transmission electron microscopy. Myelinated axon counts were obtained. Results: Nerve conduction velocity was significantly faster in the bypass group than in the control group at 8 weeks (63.57 m/s±5.83 m/s vs. 54.88 m/s±4.79m/s, P<0.01). Myelinated axon counts in distal segments were found more in the experimental sciatic nerve than in the control sciatic nerve. Significant axonal growth was noted in the bypass nerve segment itself. Conclusion: Nerve bypass may serve to augment peripheral axonal growth while avoiding further loss of the native nerve.

  14. Experimental studies of biomass gasification with air

    Institute of Scientific and Technical Information of China (English)

    Huili Liu; Jianhang Hu; Hua Wang; Chao Wang; Juanqin Li


    In this work,experimental studies of biomass gasification under different operating conditions were carried out in an updraft gasifier combined with a copper slag reformer.The influence of gasification temperature,equivalence ratio (ER) and copper slag catalyst addition on gas production and tar yield were investigated.The experimental results showed that the content of H2 and CO,gas yield and LHV increased,while the tar yield and the content of CO2,CH4 and C2Hx in the gas product decreased with the temperature.At 800 ℃,with the increase of ER,the LHV,the tar yield and the content of H2,CO,CH4 and C2Hx in gas products decreased,while the gas yield and the content of CO2 increased.Copper slag was introduced into the secondary reformer for tar decomposition.The Fe3O4 phase in the fresh copper slag was reduced to FeO (Fe2+) and metallic Fe by the gas product.Fe species (FeO and metallic Fe) acted as the active sites for tar catalytic decomposition.The catalytic temperature had a significant influence on tar conversion and the composition of the gas product.Typically,the tar conversion of about 17%-54% could be achieved when the catalytic temperature was varied from 750 to 950 ℃.Also,the content of H2 and CO increased with the catalytic temperature,while that of CO2,CH4 and C2Hx in the gas product decreased.It was demonstrated that copper slag was a good catalyst for upgrading the gas product from biomass gasification.

  15. [bmin]Cl/[FeCl3]离子液体催化的苯与1-十八烯烷基化反应%[bmim]Cl/[FeCl3] Ionic Liquid as Catalyst for Alkylation of Benzene with 1-Octadecene

    Institute of Scientific and Technical Information of China (English)

    孙学文; 赵锁奇


    The study on the catalysis of ionic liquids for alkylation of benzene with 1-octadecene to synthesize LAB (linear alkylbenzenes) was performed. The results showed that the most important factor that governed the conversion of olefin and selectivity of LAB was reaction temperature. Moreover, the effects of different ionic liquids and molar ratio of benzene to 1-octadecene on the conversion and selectivity were obviously in different degrees. The reaction temperature, molar ratio of benzene to 1-octadecene and the amount of catalyst were lower, compared with the traditional reaction technologies. The experimental results demonstrated that the ionic liquid had higher activity at 30℃, with over 98% selectivity of monoalkylbenzene and 100% conversion of the olefm at the molar ratio 0.08 of EeCl3 in ionic liquid to 1-octadecene and 10 for benzene to 1-octadecene.

  16. Alternatives for Benzene in the Extraction of Bitumen Fume from Exposure Sample Media. (United States)

    Sutter, Benjamin; Ravera, Christel; Hussard, Caroline; Langlois, Eddy


    Benzene is frequently used to extract collected bitumen fumes from personal sampler substrates. However, this solvent is particularly dangerous because of its carcinogenicity (group 1 of the International Agency for Research on Cancer classification). Therefore, to prevent the exposure of laboratory technicians to benzene during the fume extraction step from samplers, a compromise had to be found to identify a less toxic solvent with the same extraction capacity. To compare the extraction capacities of selected solvents, bitumen fumes were generated in the laboratory from three different batches of road surfacing bitumen collected on dedicated bitumen fume samplers. The samplers were then extracted by benzene and the solvents tested. Of 11 selected solvents less toxic than benzene and used in studies on bitumen and bitumen fume analyses, n-hexane and n-heptane were identified as alternatives to benzene. In particular, the results demonstrated that n-heptane was the best candidate solvent for benzene replacement, due to its extraction efficiency comparable to benzene for the three bitumen fumes tested and its low toxicity, which is highly compatible with benzene replacement.

  17. Assessment of human exposure to benzene through foods from the Belgian market. (United States)

    Medeiros Vinci, Raquel; Jacxsens, Liesbeth; Van Loco, Joris; Matsiko, Eric; Lachat, Carl; de Schaetzen, Thibault; Canfyn, Michael; Van Overmeire, Ilse; Kolsteren, Patrick; De Meulenaer, Bruno


    Benzene is a volatile organic compound known to be carcinogenic to humans (Group 1) and may be present in food. In the present study, 455 food samples from the Belgian market were analyzed for benzene contents and some possible sources of its occurrence in the foodstuffs were evaluated. Benzene was found above the level of detection in 58% of analyzed samples with the highest contents found in processed foods such as smoked and canned fish, and foods which contained these as ingredients (up to 76.21 μg kg(-1)). Unprocessed foods such as raw meat, fish, and eggs contained much lower concentrations of benzene. Using the benzene concentrations in food, a quantitative dietary exposure assessment of benzene intake was conducted on a national representative sample of the Belgian population over 15 years of age. The mean benzene intake for all foods was 0.020 μg kg bw d(-1) according to a probabilistic analysis. These values are below the minimum risk level for oral chronic exposure to benzene (0.5 μg kg bw d(-1)).

  18. Experimental Study of Olivine-rich Troctolites (United States)

    Mu, S.; Faul, U.


    This experimental study is designed to complement field observations of olivine-rich troctolites in ophiolites and from mid-ocean ridges. The olivine-rich troctolites are characterized by high volume proportion of olivine with interstitial plagioclase and clinopyroxene. Typically the clinopyroxene occurs in the form of few large, poikilitic grains. The primary purpose of this study is to investigate the effects of cooling process on the geometry of the interstitial phases (clinopyroxene and plagioclase). Experiments are conducted in a piston cylinder apparatus by first annealing olivine plus a basaltic melt with a composition designed to be in equilibrium with four phases at ~ 1 GPa and 1250ºC. Initially, we anneal the olivine-basalt aggregates at 1350 °C and 0.7 GPa for one week to produce a steady state microstructure. At this temperature only olivine and minor opx are present as crystalline phases. We then cool the samples over two weeks below their solidus temperature, following different protocols. The post-run samples are sectioned, polished, and imaged at high resolution and analyzed by using a field emission SEM. Initial observations show that under certain conditions clinopyroxene nucleates distributed throughout the aggregate at many sites, forming relatively small, rounded to near euhedral grains. Under certain conditions few cpx grains nucleate and grow with a poikilitic shape, partially or fully enclosing olivine grains, as is observed in natural samples. As for partially molten aggregates quenched form the annealing temperature, the microstructure will be characterized by tracing phase boundaries on screen by using ImageJ software. The geometry of the interstitial phases will be quantified by determining the grain boundary wetness, in this case the ratio of the length of polyphase to single phase (olivine-olivine) boundaries. Compositional data will also be used to study the change in major element compositions before and after the cooling process.

  19. The ototoxic effects of ethyl benzene in rats

    NARCIS (Netherlands)

    Cappaert, N.L.M.; Klis, S.F.L.; Muijser, H.; Groot, J.C.M.J. de; Kulig, B.M.; Smoorenburg, G.F.


    Exposure to organic solvents has been shown to be ototoxic in animals and there is evidence that these solvents can induce hearing loss in humans. In this study, the effects of inhalation of the possibly ototoxic solvent ethyl benzene on the cochlear function and morphology were evaluated using thre

  20. Experimental study of finite Larmor radius effects

    Energy Technology Data Exchange (ETDEWEB)

    Struve, K.W.


    Linear Z-pinches in Ar, Kr, Xe, N/sub 2/, and He are experimentally studied in regimes where strong finite Larmor radius effects could provide a significant stabilizing effect. Scaling arguments show that for deuterium such a pinch has an electron line density of order 2 x 10/sup 15//cm. For higher Z plasmas a higher line density is allowed, the exact value of which depends on the average ion charge. The pinch is formed by puffing gas axially through the cathode towards the anode of an evacuated pinch chamber. When the gas reaches the anode, the pinch bank is fired. The pinch current rises in 2 to 3 to a maximum of 100 to 200 kA. The pinch bank capacitance is 900, and the external inductance is 100 nH. Additionally, the bank is fused to increase dI/dt. The primary diagnostics are a framing camera, a spatially resolved Mach-Zehnder interferometer, and X-ray absorption.

  1. Pulmonary emphysema induced by methylphenidate: experimental study

    Directory of Open Access Journals (Sweden)

    Gabriel Victor Guimarães Rapello

    Full Text Available CONTEXT AND OBJECTIVE: Methylphenidate is the most widely used drug for treating attention deficit hyperactivity disorder. However, it has important side effects, such as abdominal pain, insomnia, anorexia and loss of appetite, and also some cases of early severe emphysema after drug abuse have been reported. Our aim was to investigate the development of pulmonary emphysema in rats that were subjected to different doses of methylphenidate. DESIGN AND SETTING: Experimental study carried out at the laboratory of a public university. METHODS: Eighteen male Wistar rats were divided into three groups: control (0.9% saline solution; MP 0.8 (methylphenidate, 0.8 mg/kg; MP 1.2 (methylphenidate, 1.2 mg/kg. After 90 days of daily gavage, the animals were sacrificed and lung tissue samples were prepared for analysis on the mean alveolar diameter (Lm. RESULTS: The Lm was greater in MP 0.8 (47.91 ± 3.13; P < 0.01 and MP 1.2 (46.36 ± 4.39; P < 0.05 than in the control group (40.00 ± 3.48. CONCLUSION: Methylphenidate caused an increase in the alveolar diameter of rats, which was compatible with human pulmonary emphysema.

  2. 室内观赏植物吸收甲醛和苯能力的比较研究%Comparative study of the absorbility of indoor decorative plants for formaldehyde and benzene

    Institute of Scientific and Technical Information of China (English)

    梁诗; 沈海燕; 陈鑫辉; 林丽琴


    This paper has chosen 60 species of indoor decorative plants to absorb formaldehyde and the other forty-one species of indoor decorative plants to absorb benzene. We have done a fumigating experiment by putting the above said plants in some self-made fumigating boxes. In so doing, we kept measuring the change of formaldehyde and benzene 24 hours later. And then we began to do our comparative study for the absorbility of the plants for formaldehyde and benzene by gradually reducing the dose of formaldehyde and benzene in the unit leaf area. The results of our experiments indicate that if the mass concentration of formaldehyde and benzene is 10 times as high as that stipulated in the national standard, all the indoor decorative plants are in a position to absorb both the formaldehyde and the benzene content in the air, though their adsorbilities vary respectively . The absorbility for formaldehyde in the unit leaf area declines as follows, for example, Aloe vera L., Philodendron selloum C.Koch, Monstera deliciosa Liebm., Chamaedorea elegans ( Mart. ) Liebm. , Syngonium podophyllum Schoot, Ficus elastica Roxb. ex Hornem. ' Decora Burgundy ' , Dracaena sanderiana Sander ex Mast. , Chlorophytum amaniense Engl. , Chlorophytum comosum ( Thunb. ) Jacq. 'Vittatum', Neoregelia carolinae (Beer) Sm. 'Tricolor Per-fecta' . However, the absorption capacity for benzene in the unit leaf area has been found declining as follows, Aloe vera L., Peperomia argyreia Merr, Schefflera arboricola (Hay.) Merr. 'Jacqueline', Guzmania lingidala (L.) mez, Philodendron selloum C.Koch, Syngonium podophyllum Schoot, Chlorophytum amaniense Engl., Yucca guatemalensis Baker Variegata' , Dieffenbachia maculata Tryun-fw' , Neoregelia carolinae (Beer) Sm. 'Tricolor Perfecta' . As a result, we have chosen six species of indoor decorative plants for our later experiments while pot and soil were made separated from the haulm. The plants have then been put into the fumigating boxes for further fumigating

  3. Study on Life Quality of Patients with Chronic Benzene Poisoning and Chronic Lead Poisoning in Wuhan City%武汉市苯中毒和铅中毒患者生存质量研究

    Institute of Scientific and Technical Information of China (English)

    毛晓慧; 毕勇毅


    [Objective] To understand the quality of life (QOL) of patients with chronic benzene poisoning and chronic lead poisoning and the influencing factors. [Methods]The study object were collected from Wuhan Occupational Disease Prevention Hospital, who were diagnosed as chronic benzene poisoning or lead poisoning. Their QOL was evaluated by WHOQOL-BREF ( Chinese Version). Meanwhile, 100 health workers were chosen by the random sampling method as control group, who came from the Wuhan Turbine Engine Plant. Also, the average QOLs level of the nation were used as reference. A multiple linear regression model was used to analyze the relationship between the factors and the scores of the four domains. [Results]The objects were 36 cases of chronic benzene poisoning patients, 68 cases of chronic lead poisoning patients and 100 health works. There were difference about 3 groups QOL scores and their influencing factors. The physical, psychological, social and environmental scores (x ±s) of the chronic benzene poisoning patients were (10.57 ±2.09), (11.51 ±2.76) , (12.63 ±2.12) , (8.97 ±2.33), which were lower than the average levels of the nation , the scores of the chronic lead poisoning and the scores of the health workers. The physical, psychological, social and environmental scores (x ± s) of the chronic lead poisoning patients were (14.01 ±2.31), (13.91 ±1.77), (14.54 ±2. 89), (11. 81 ±2. 25), which were higher than the scores of the chronic benzene poisoning patients. The physical, psychological scores of the chronic lead poisoning patients were higher than the average levels of the nation, but the social domain was reverse. The influencing factors of the chronic lead poisoning patients and the chronic benzene poisoning patients QOL were age, personal income, education, medical history, systems of work, daily working hours, appetite. [ Conclusion] ] Comparing with the average QOLlevel of the nation, all of the 3 groups 'QOL were poor, especially for the chronic

  4. Hydrogen Storage in Benzene Moiety Decorated Single-Walled Carbon Nanotubes

    Institute of Scientific and Technical Information of China (English)

    ZHANG Bing-Yun; LIANG Qi-Min; SONG Chen; XIA Yue-Yuan; ZHAO Ming-wen; LIU Xiang-Dong; ZHANG Hong-Yu


    The hydrogen storage capacity of(5,5)single-walled carbon nanotubes(SWNTs)decorated chemically with benzene moieties is studied by using molecular dynamics simulations(MDSs)and density functional theory(DFT) calculations.It is found that benzene molecules colliding on (5,5) SWNTs at incident energy of 50 eV form very stable configurations of benzene moiety adsorption on the wall of SWNTs.The MDSs indicate that when the benzene moiety decorated(5,5)SWNTs and a pristine(5,5)SWNT are put in a box in which hydrogen molecules are filled to a pressure of~26 atm,the hydrogen storage capacity of the benzene moiety decorated(5,5)SWNT is about 4.7wt.% and that of the pristine (5,5) SwNT is nearly 3.9 wt.%.

  5. Evapotranspiration studies for protective barriers: Experimental plans

    Energy Technology Data Exchange (ETDEWEB)

    Link, S.O.; Waugh, W.J.


    This document describes a general theory and experimental plans for predicting evapotranspiration in support of the Protective Barrier Program. Evapotranspiration is the combined loss of water from plants and soil surfaces to the atmosphere. 45 refs., 1 fig., 4 tabs.

  6. Learning, forecasting and optimizing: an experimental study

    NARCIS (Netherlands)

    Bao, T.; Duffy, J.; Hommes, C.


    Rational Expectations (RE) models have two crucial dimensions: (i) agents on average correctly forecast future prices given all available information, and (ii) given expectations, agents solve optimization problems and these solutions in turn determine actual price realizations. Experimental tests o

  7. Learning, forecasting and optimizing : An experimental study

    NARCIS (Netherlands)

    Bao, Te; Duffy, John; Hommes, Cars


    Rational Expectations (RE) models have two crucial dimensions: (i) agents on average correctly forecast future prices given all available information, and (ii) given expectations, agents solve optimization problems and these solutions in turn determine actual price realizations. Experimental tests o

  8. Learning, forecasting and optimizing: an experimental study

    NARCIS (Netherlands)

    Bao, T.; Duffy, J.; Hommes, C.


    Rational Expectations (RE) models have two crucial dimensions: 1) agents correctly forecast future prices given all available information, and 2) given expectations, agents solve optimization problems and these solutions in turn determine actual price realizations. Experimental testing of such model

  9. Experimental and computational studies of nanofluids (United States)

    Vajjha, Ravikanth S.

    The goals of this dissertation were (i) to experimentally investigate the fluid dynamic and heat transfer performance of nanofluids in a circular tube, (ii) to study the influence of temperature and particle volumetric concentration of nanofluids on thermophysical properties, heat transfer and pumping power, (iii) to measure the rheological properties of various nanofluids and (iv) to investigate using a computational fluid dynamic (CFD) technique the performance of nanofluids in the flat tube of a radiator. Nanofluids are a new class of fluids prepared by dispersing nanoparticles with average sizes of less than 100 nm in traditional heat transfer fluids such as water, oil, ethylene glycol and propylene glycol. In cold regions of the world, the choice of base fluid for heat transfer applications is an ethylene glycol or propylene glycol mixed with water in different proportions. In the present research, a 60% ethylene glycol (EG) or propylene glycol (PG) and 40% water (W) by mass fluid mixture (60:40 EG/W or 60:40 PG/W) was used as a base fluid, which provides freeze protection to a very low level of temperature. Experiments were conducted to measure the convective heat transfer coefficient and pressure loss of nanofluids flowing in a circular tube in the fully developed turbulent regime. The experimental measurements were carried out for aluminum oxide (Al2O3), copper oxide (CuO) and silicon dioxide (SiO2) nanoparticles dispersed in 60:40 EG/W base fluid. Experiments revealed that the heat transfer coefficient of nanofluids showed an increase with the particle volumetric concentration. Pressure loss was also observed to increase with the nanoparticle volumetric concentration. New correlations for the Nusselt number and the friction factor were developed. The effects of temperature and particle volumetric concentration on different thermophysical properties (e.g. viscosity, thermal conductivity, specific heat and density) and subsequently on the Prandtl number

  10. Electronic noses for monitoring benzene occupational exposure in biological samples of Egyptian workers

    Directory of Open Access Journals (Sweden)

    Ehab I. Mohamed


    Full Text Available Objectives: Benzene is commonly emitted in several industries, leading to widespread environmental and occupational exposure hazards. While less toxic solvents have been substituted for benzene, it is still a component of petroleum products and is a trace impurity in industrial products resulting in continued higher occupational exposures in industrial settings in developing countries. Materials and Methods: We investigated the potential use of an electronic nose (e-nose to monitor the headspace volatiles in biological samples from benzene-exposed Egyptian workers and non-exposed controls. The study population comprised 150 non-smoking male workers exposed to benzene and an equal number of matching non-exposed controls. We determined biomarkers of benzene used to estimate exposure and risk including: benzene in exhaled air and blood; and its urinary metabolites such as phenol and muconic acid using gas chromatography technique and a portable e-nose. Results: The average benzene concentration measured in the ambient air of the workplace of all studied industrial settings in Alexandria, Egypt; was 97.56±88.12 μg/m3 (range: 4.69–260.86 μg/m3. Levels of phenol and muconic acid were signifi cantly (p < 0.001 higher in both blood and urine of benzene-exposed workers as compared to non-exposed controls. Conclusions: The e-nose technology has successfully classifi ed and distinguished benzene-exposed workers from non-exposed controls for all measured samples of blood, urine and the exhaled air with a very high degree of precision. Thus, it will be a very useful tool for the low-cost mass screening and early detection of health hazards associated with the exposure to benzene in the industry.

  11. Experimental Study of Yishou Tiaozhi Tablet(

    Institute of Scientific and Technical Information of China (English)

    ZHONG; Yi


    [1]XU SY. Screening method on lowering lipid drug and inhibiting arteriosclerosis drug. Pharmacological Experimental Methodology. Beijing: The People's Health Publishing House, 1985∶781-783.[2]LI YL. Assay of alkali hydrolytic decomposition method on serum HYP determination. Clinical Journal of Decimology 1988;6(2)∶69-71.[3]LI ZJ, HAN CS, WANG JX. Practical Radioimmunology. Beijing: The Scientific Technological Archive Publishing House, 1989∶198-221.[4]GAO YC. Effect of Yixing decoction on rats' serum lipid level in hyperlipidemia and its mechanism. Academic Journal of Traditional Chinese Medicine 1990;(5)∶53-56.[5]Manninen V, Tenkanen L. Lipid alteration and decline in the incidence of coronary heart disease in the Helsinki Heart Study. JAMA 1988;260∶641-651.[6]HUANG JG, translated. The atherosclerous lipid marker. Fascicle of Cardiovascular Disease in Journal of Foreign Medicine 1987;14(1)∶4-9.[7]YANG RX. Lp(a) and atherosclerosis. Journal of Progression on Cardiovascular Disease 1994;15(4)∶221-223.[8]Colin J, Schwartz MD. A modern view of atherogenesis. Am J Cardio 1993;71∶9B-14B.[9]LIN XQ. Exploration on relationship between HYP and atherosclerosis in hyperlipidemia. Journal of Chinese Circulation 1993;8(3)∶160-163.[10].CHEN SH. Hyperlipidemia and platelet high response. Fascicle of Cardiovascular Disease in Journal of Foreign Medicine 1989;16(5)∶257-262.

  12. Creativity and the homospatial process. Experimental studies. (United States)

    Rothenberg, A


    Through empirical studies involving intensive and extensive interviewing of outstanding creative persons in literature, visual art, and science, a specific creative cognitive operation involving complex mental imagery was identified. This operation has been designated the "homospatial process" and defined as actively conceiving two or more discrete entities occupying the same space, a conception leading to the articulation of new identities. Four experimental assessments involving exposure to stimuli designed to evoke the homospatial process have been carried out with groups of talented persons as follows: (1) 43 writers produced short poetic metaphors in response to 10 different pairs of slide stimuli. Subjects were randomly assigned to view the pairs either superimposed upon one another, and thereby appearing to occupy the same spatial location, or separated and side by side on the screen as a control condition. (2) 46 writers were similarly divided and exposed for a shortened period of time to the same stimuli in order to encourage mental elaboration in the creation of poetic metaphors. (3) Drawings were created by 43 artists separated into a group exposed to three superimposed images and a control group exposed to the same component images side by side. (4) 39 artists were separated into a group exposed to three superimposed images and a control group exposed to the same images constructed into a single-image figure-ground display. Findings were that, in all four experiments, subjects' productions in response to the superimposed visual stimuli were rated significantly higher in creativity, by independent experts, than productions in response to the control condition. Therefore, the externalized representations of the homospatial process facilitated both literary and artistic creativity.

  13. Ovine and Caprine Toxoplasmosis: Experimental Study

    Directory of Open Access Journals (Sweden)

    Shawkat Q. Lafi


    Full Text Available Eighteen mature ewes of the Mytilene breed and 18 mature Local- Damascus crossbred goats, seronegative for Toxoplasma gondii (T. gondii by ELISA were used. All animals were mated after synchronization of estrus. On day 90 of pregnancy, animals were randomly assigned to 3 experimental groups; 6 ewes (S1 and 6 goats (G1 were orally inoculated by stomach tube with 1000 oocysts; 6 ewes (S2 and 6 goats (G2 were orally inoculated with a non-infected control inoculum. On day 140+2 of pregnancy, the remaining 6 ewes (S3 and 6 goats (G3 were inoculated by stomach tube with 3000 oocysts. Positive T. godii DNA was detected in 94% of fetal and maternal blood, 95% fetal tissue, 89% pre-colostral udder secretions and 12.5% milk samples using Polymerase Chain Reaction (PCR. Infected animals and their live newborns was seropositive (ELISA until the end of the study. PCR was able to detect T. gondii DNA in maternal blood of infected animals 3-5 days before abortion occurred. This time period may be used to implement preventive and therapeutic measure to reduce abortion rate and associated economic losses. Since milk and milk products are important food sources in rural areas and in many cases it is used unpasteurized before consumption. The T. gondii DNA, detected by PCR in milk samples of infected animals, increases the possibility that the parasite is transmitted through consumption of unpasteurized milk which is a highly relevant result for public health considerations and providing valuable information for future research.

  14. Use of radiation sources with mercury isotopes for real-time highly sensitive and selective benzene determination in air and natural gas by differential absorption spectrometry with the direct Zeeman effect

    Energy Technology Data Exchange (ETDEWEB)

    Revalde, Gita, E-mail: [Institute of Technical Physics, Riga Technical University, P.Valdena 3, Riga LV 1050 (Latvia); Sholupov, Sergey; Ganeev, Alexander; Pogarev, Sergey; Ryzhov, Vladimir [St. Petersburg State University, Universitetskaya nab., 7/9, St. Petersburg 199034 (Russian Federation); Skudra, Atis [Institute of Atomic Physics and Spectroscopy, University of Latvia, Skunu 4, Riga (Latvia)


    A new analytical portable system is proposed for the direct determination of benzene vapor in the ambient air and natural gas, using differential absorption spectrometry with the direct Zeeman effect and innovative radiation sources: capillary mercury lamps with different isotopic compositions ({sup 196}Hg, {sup 198}Hg, {sup 202}Hg, {sup 204}Hg, and natural isotopic mixture). Resonance emission of mercury at a wavelength of 254 nm is used as probing radiation. The differential cross section of benzene absorption in dependence on wavelength is determined by scanning of magnetic field. It is found that the sensitivity of benzene detection is enhanced three times using lamp with the mercury isotope {sup 204}Hg in comparison with lamp, filled with the natural isotopic mixture. It is experimentally demonstrated that, when benzene content is measured at the Occupational Exposure Limit (3.2 mg/m{sup 3} for benzene) level, the interference from SO{sub 2}, NO{sub 2}, O{sub 3}, H{sub 2}S and toluene can be neglected if concentration of these gases does not exceed corresponding Occupational Exposure Limits. To exclude the mercury effect, filters that absorb mercury and let benzene pass in the gas duct are proposed. Basing on the results of our study, a portable spectrometer is designed with a multipath cell of 960 cm total path length and detection limit 0.5 mg/m{sup 3} at 1 s averaging and 0.1 mg/m{sup 3} at 30 s averaging. The applications of the designed spectrometer to measuring the benzene concentration in the atmospheric air from a moving vehicle and in natural gas are exemplified. - Highlights: • Portable benzene analyser is designed for direct benzene detection in air and gas. • Zeeman effect absorption spectrometry ensures very low benzene detection limits. • The Hg 2537 nm emission line from capillary mercury lamp is used for absorption. • The best sensitivity and selectivity is found using Hg 204 isotope light source. • Mercury influence is

  15. Further evidence of benzene carcinogenicity. Results on Wistar rats and Swiss mice treated by ingestion. (United States)

    Maltoni, C; Conti, B; Perino, G; Di Maio, V


    Wistar rats and Swiss mice were treated by ingestion (stomach tube) with benzene in olive oil at a dose of 500 and 0 mg/kg b.w. once daily, 4-5 days weekly, for 104 weeks (rats) or for 78 weeks (mice). In Wistar rats, benzene caused Zymbal gland carcinomas, carcinomas of the oral cavity, and carcinomas of the nasal cavities, and an increase in the incidence of total malignant tumors. In Swiss mice, benzene produced Zymbal gland carcinomas and dysplasias and an increase in the incidence of mammary carcinomas (in females), lung tumors, and total malignant tumors. These experiments further confirm that benzene is a multipotential carcinogen as was shown before by long-term bioassays performed on Sprague-Dawley rats in the same Experimental Unit.

  16. Experimental Study of a Thermoelectric Generation System

    DEFF Research Database (Denmark)

    Zhu, Junpeng; Gao, Junling; Chen, Min


    A flat wall-like thermoelectric generation system is developed for applications in exhaust heat of kilns. The design of the whole experimental setup is presented. The essential performance of the thermoelectric generation system is tested, including open-circuit voltage, output power, and system....... System-level simulation is carried out using a quasi-one-dimensional numerical model that enables direct comparison with experimental results. The results of both experiment and simulation will provide a foundation to improve and optimize complex thermoelectric generation systems....

  17. Computatonal and experimental study of laminar flames

    Energy Technology Data Exchange (ETDEWEB)

    Smooke, M.D.; Long, M.B. [Yale Univ., New Haven, CT (United States)


    This research has centered on an investigation of the effects of complex chemistry and detailed transport on the structure and extinction of hydrocarbon flames in counterflow, cylindrical and coflowing axisymmetric configurations. The authors have pursued both computational and experimental aspects of the research in parallel. The computational work has focused on the application of accurate and efficient numerical methods for the solution of the one and two-dimensional nonlinear boundary value problems describing the various reacting systems. Detailed experimental measurements were performed on axisymmetric coflow flames using two-dimensional imaging techniques. In particular, spontaneous Raman scattering and laser induced fluorescence were used to measure the temperature, major and minor species profiles.

  18. Nanosecond multiphoton ionization spectroscopy of transition-metal sandwich compounds: a comparative study of nickelocene, ferrocene and bis(η-benzene)chromium (United States)

    Ketkov, Sergey Yu.; Selzle, Heinrich L.; Schlag, Edward W.

    Efficient multiphoton ionization of nickelocene, ferrocene and bis(η6-benzene)chromium was achieved on excitation of jet-cooled sandwich molecules with nanosecond pulses of dye lasers via an intermediate low-lying Rydberg 4px,y level. One-colour photoionization mass spectra revealing solely molecular ion signals were obtained. The signal intensity increases significantly when an intense pulse of a second dye laser is used for ionization of the Rydberg-state molecules. Two-colour resonance-enhanced multiphoton ionization spectra of Cp2Fe (Cp = η5-C5H5) and Bz2Cr (Bz = η6-C6H6) show vibronic structures of the a1g(3dz2) → e1u(R4px,y) transition. The metal-ligand symmetric stretch ν4 wavenumbers for the Rydberg-state molecules are 310 and 263 cm-1, respectively. Multiphoton mass-analysed threshold ionization (MATI) signals appear for Bz2Cr when the TMPH1749math001 ν4 wavenumber for the ground-state Bz2Cr+ cation is 262 cm-1 as determined from the MATI spectrum. The influence of electronic structure on the photoionization behaviour of the sandwich molecules is discussed.

  19. Effects of benzene inhalation on murine pluripotent stem cells. (United States)

    Cronkite, E P; Inoue, T; Carsten, A L; Miller, M E; Bullis, J E; Drew, R T


    Effects of benzene inhalation on mouse pluripotent hematopoietic stem cells have been evaluated. Male mice 8--12 wk old were exposed to 400 ppm benzene for 6 h/d, 5 d/wk, for up to 9 1/2 wk. At various time intervals exposed and control animals were killed, and cardiac blood was evaluated for changes in white blood cell (WBC) and red blood cell (RBC) content. In addition, femora and tibiae were evaluated for total marrow cellularity, stem cell content (as measured by the spleen colony technique), and the percent of stem cells in DNA synthesis (as determined by the tritiated thymidine cytocide technique). Exogenous spleen colonies grown from marrow of exposed animals were counted, identified, and scored by histological type. Exposure to benzene caused significant depressions of RBCs and WBCs throughout the exposure period, which continued for at least 14 d after exposure. Bone marrow cellularity and stem cell content were also depressed in exposed animals throughout the study. Tritiated thymidine cytocide of spleen colony-forming cells was generally increased in exposed animals, perhaps indicating a compensatory response to the reduction of circulating cells. Spleen colonies of all types were depressed after exposure to benzene. The significance of the reduction in cellularity, stem cell content, and changes in morphology of spleen colonies is discussed in relation to cellular toxicity and residual injury.

  20. Blast mitigation experimental and numerical studies

    CERN Document Server


    Presents experimental methods of material and structural response to dynamic blast loads Includes computational analysis of material and structural response to dynamic blast loads Offers mitigation measures for structures in various environments Relates lab experiments to larger field tests Features more than 150 illustrations


    Institute of Scientific and Technical Information of China (English)


    A series of Fe2O3-elimination experiments were conducted on feldspar samples from Tangshan Stone-powder Plant. These experimental methods include scrubbing desliming, flotation, rod milling and high gradient magnetic separation. Some technical factors of feldspar concentration and a new technological flow-sheet of ceramics raw material concentration were put forward.

  2. Benzene metabolites induce apoptosis in lymphocytes. (United States)

    Martínez-Velázquez, M; Maldonado, V; Ortega, A; Meléndez-Zajgla, J; Albores, A


    Benzene is an important environmental pollutant with important health implications. Exposure to this aromatic hydrocarbon is associated with hematotoxicity, and bone marrow carcinogenic effects. It has been shown that benzene induces oxidative stress, cell cycle alterations, and programmed cell death in cultured cells. Hepatic metabolism of benzene is thought to be a prerequisite for its bone marrow toxicity. Nevertheless, there are no reports on the cellular effects of reactive intermediates derived from hepatic metabolism of benzene. Thus, the goal of this project was to determine the cellular alterations of benzene metabolites produced by the cultured hepatic cell line HepG2. Supernatants collected from these cells were applied to a culture of freshly isolated lymphocytes. A higher decrease in cell viability was found in cells exposed to these supernatants than to unmetabolized benzene. This viability decrease was due to apoptosis, as determined by Terminal deoxynucleotidyl Transferase Biotin-dUTP Nick End Labeling (TUNEL) assay and internucleosomal fragmentation of DNA. When supernatants were analyzed by HPLC, we found that not all the hydrocarbon was biotransformed, since a 28 microM concentration (37%) remained. The only metabolite found in the culture medium was muconic acid. The present results show that muconic acid derived from benzene metabolism is able to cooperate with the pollutant for the induction of apoptosis in rat lymphocytes.

  3. MiR-133a regarded as a potential biomarker for benzene toxicity through targeting Caspase-9 to inhibit apoptosis induced by benzene metabolite (1,4-Benzoquinone). (United States)

    Chen, Yujiao; Sun, Pengling; Bai, Wenlin; Gao, Ai


    Benzene is an environmental and industrial chemical which is widely utilized in various applications. Our previous study showed that miR-133a expression was down-regulated in chronic benzene poisoning workers, but the mechanism of miR-133a in benzene-induced hematotoxicity remains unclear. In this population-based study, benzene-exposed group recruited workers whose concentration of air benzene was 3.50±1.60mg/m(3), and control workers who were exposed to 0.06±0.01mg/m(3) air benzene. By comparison, Caspase-9 and Caspase-3 was up-regulated while miR-133a expression decreased in benzene-exposed workers. Pearson correlation analysis showed that miR-133a was reversely correlated with pro-apoptotic gene Caspase-9 in population-based study. Moreover, multiple linear regressions indicated that miR-133a was positively associated with blood cells count. To explore the underlying mechanism of miR-133a in benzene-induced hematotoxicity, AO/EB staining and TEM ultrastructural analysis were conducted to verify the activation of apoptosis in Human Leukemic U937 Cells induced by benzene metabolites (1,4-Benzoquinone, 1,4-BQ), while the mechanism of miR-133a in 1,4-BQ-induced apoptosis was performed using lentivirus vectors transfection. The results demonstrated that 1,4-BQ evidently induced mitochondria-mediated apoptosis and increased pro-apoptotic genes (Caspase-9 and Caspase-3) expression in a dose-dependent manner. The mechanistic study showed 1,4-BQ decreased miR-133a expression and miR-133a over-expression attenuated 1, 4-BQ-caused upregulation of Caspase-9, Caspase-3 and apoptosis. In conclusion, our research suggested that benzene induced hematotoxicity by decreasing miR-133a and caspase-dependent apoptosis which might contribute to the underlying mechanism of miR-133a in benzene-induced hematotoxicity.

  4. Local structure and intermolecular dynamics of an equimolar benzene and 1,3-dimethylimidazolium bis[(trifluoromethane)sulfonyl]amide mixture: Molecular dynamics simulations and OKE spectroscopic measurements (United States)

    Lynden-Bell, Ruth M.; Xue, Lianjie; Tamas, George; Quitevis, Edward L.


    The local structure and intermolecular dynamics of an equimolar mixture of benzene and 1,3-dimethylimidazolium bis[(trifluoromethane)sulfonyl]amide ([dmim][NTf2]) were studied using molecular dynamics (MD) simulations and femtosecond optical Kerr effect (OKE) spectroscopy. The OKE spectrum of the benzene/[dmim][NTf2] mixture at 295 K was analyzed by comparing it to an ideal mixture spectrum obtained by taking the volume-fraction weighted sum of the OKE spectra of the pure liquids. The experimental mixture spectrum is higher in frequency and broader than that of the ideal mixture spectrum. These spectral differences are rationalized in terms of the local structure around benzene molecules in the mixture and the intermolecular dynamics as reflected in the density of states from the MD simulations. Specifically, we attribute the deviation of the OKE spectrum of the mixture from ideal behavior to benzene molecules seeing a stiffer intermolecular potential due to their being trapped in cages comprised of ions in the first solvation shell.

  5. The IARC october 2009 evaluation of benzene carcinogenicity was incomplete and needs to be reconsidered. (United States)

    Infante, Peter F


    I have been familiar with the toxicological and epidemiological literature on benzene since I was a member of the NIOSH Benzene Task Force in 1975. I also am familiar with the procedures of IARC Monographs meetings from past participation, and as observer I applied this experience to the Monograph 100 F review. In October of 2009, a Working Group (WG) of the International Agency for Research on Cancer (IARC) met in Lyon, France to evaluate the available evidence for site-specific cancer to humans for 33 chemical agents and related occupations previously categorized by IARC as human carcinogens. Generally, review and discussion of the epidemiological cancer literature related to benzene was limited due to the enormous amount of material needing to be covered since the last full monograph meeting on benzene in 1981, and because 32 other chemicals and occupations were also being evaluated. Moreover, among the 33 chemicals and occupations reviewed, there was some inconsistency in the use of studies for evaluating various cancers. In some situations, consideration could have been given to the inclusion of relevant unpublished, but readily available study results. Discussion and synthesis of the animal cancer studies and mechanistic data related to specific cancers also were limited. IARC's conclusion that there is sufficient evidence for benzene to cause acute non-lymphocytic leukemia only was based on an incomplete review. IARC should schedule another monographs meeting dedicated to a complete and full review and discussion of all potential cancers related to exposure to benzene and to benzene-containing mixtures.



    Barannikov, V.; Nikolaeva, E; Kasatkina, S.


    This paper presents an experimental technique to investigate the dynamic behavior of copper under compression using the split Hopkinson pressure bar. We propose to measure thermophysical characteristics of copper specimens with the use of a classic adiabatic calorimeter. The measurements of heat energy, microand macrohardness and density of deformed specimens are made. The obtained results indicate that the evolution of the material structure plays a leading role in the dynamic process of pla...

  7. Experimental Studies of the Fluvial System. (United States)


    drainage basins, alluvial fans, fan deltas, experiments, geomorphic, sedimentology , placers *w 20. ATRACr (Cktma -m reverse ab if neceeiv d IdentIfy by... sedimentology . A monograph has been prepared that SDD , 1473 Era’noNOF)MOV6SISOSOLETE UNCLASSIFIED SECURITY CLASSIFICATION OF THIS PAGE (lhen Data...LANDFORMS AND SEDIMENTOLOGY 9) ALLUVIAL FANS EXPEP1-1EWAL FtD I ES Experimental Procedure FLUVIAL FAN EXPERIMT TT Fluvial Fan Evolution Growth Patterns Growth

  8. Experimental studies of Steel Corrugated Constructions

    Directory of Open Access Journals (Sweden)

    Lazarev Yuriy


    Full Text Available The purpose of this particular article is to assess existing calculations of steel corrugated constructions. Steel Corrugated Construction is a perspective type of constructions, which is exhibiting numerous advantages in comparison with one that currently applied in automobile and railroad networks (reinforced concrete water-throughput pipes, reinforced concrete frame bridges. The evaluation of experimental data on models of constructions of this particular type has been carried out in order to improve calculations of Steel Corrugated Constructions.

  9. Excited state of protonated benzene and toluene

    Energy Technology Data Exchange (ETDEWEB)

    Esteves-López, Natalia; Dedonder-Lardeux, Claude; Jouvet, Christophe, E-mail: [Aix-Marseille Université, CNRS, UMR-7345, Physique des Interactions Ioniques et Moléculaires (PIIM), Marseille (France)


    We present photo-fragmentation electronic spectra of the simplest protonated aromatic molecules, protonated benzene and toluene, recorded under medium resolution conditions and compared with the photo-fragmentation spectrum of protonated pyridine. Despite the resolution and cold temperature achieved in the experiment, the electronic spectra of protonated benzene and toluene are structure-less, thus intrinsically broadened. This is in agreement with the large geometrical changes and the fast dynamic toward internal conversion predicted by ab initio calculations for protonated benzene [Rode et al., J. Phys. Chem. A 113, 5865–5873 (2009)].

  10. [Interaction between benzene and toluene in long term inhalation exposure in rats (author's transl)]. (United States)

    Gradiski, D; Bonnet, P; Duprat, P; Zissu, D; Magadur, J L; Guenier, J P


    Industrial chemicals are seldom used as pure substances; hazards resulting from exposure to mixtures have, however not been solved. Our study deals with chronic inhalation toxicity of a mixture of benzene and toluene; few studies have been completed on this subject. Our results show: - leucopenia with benzene alone, at a concentration of 50 p.p.m., that is not detectable in the presence of toluene; - metabolic variations consisting in: a decrease in the phenol urinary rate versus time with benzene alone; a sharp decrease of this rate from the third month of exposure on, in presence of toluene.

  11. QSAR Study of Acute Toxicity of Substituted Benzene Compounds to Zebra Fish%取代苯类化合物对斑马鱼急性毒性的QSAR研究

    Institute of Scientific and Technical Information of China (English)

    刘洋; 范雪兰; 王志平; 李捍东


    On the basis of quantitative structure-activity relationship (QSAR)method,the internal effects between 26 substituted benzene compounds and zebra fish 48 h acute toxicity (-lgLC50) were quantitatively studied.By using AMI quantum chemistry calculation method,first the correlation between 8 typical quantum chemistry parameters with zebra fish 48 h-lgLC50 were calculated,then through the stepwise multiple linear regression (MLR) method,a QSAR model was established depicting the relationship between substituted benzene compounds and 48 h-lgLC50 on zebra fish,which were tested by internal and external validations,with the obtained multiple correlation coefficient 0.942.Finally using QSAR model to study the influence of substituted benzene compounds quantum chemistry parameters on zebra fish 48 h-lgLC50,and results indicated that the strongest correlation parameter with-lgLC50 is n-octanol-water partition coefficient (LogP),and the electronegativity is negatively correlated with-lgLC50.The obtained QSAR model showed good robustness and high predictive ability,which can be used to predict acute toxicity of substituted benzene compounds on zebra fish.%该文基于定量-构效关系(QSAR)原理,研究了26种取代苯类化合物与斑马鱼的48h急性毒性(-lgLC50)之间的内在定量关系.利用AM1量子化学计算方法,首先计算了8种典型量子化学参数与斑马鱼48 h-lgLC50的相关性;然后通过逐步多元线性回归(MLR)方法建立了取代苯类化合物对斑马鱼48h-lgLC50的QSAR模型,并对所建模型分别进行了内部验证和外部验证,所得复相关系数R2=0.942;最后利用QSAR模型,分析了取代苯类化合物量子化学参数对斑马鱼48 h-lgLC50的影响.结果表明:正辛醇-水分配系数(LogP)与-lgLC50的相关性最大,负电性[-(L+H)/2]与-lgLC50负相关.所得QSAR模型具有较高的稳定性及预测能力,可以用来预测取代苯类化合物对斑马鱼的急性毒性.

  12. Biodegradation of High Concentrations of Benzene Vapors in a Two Phase Partition Stirred Tank Bioreactor

    Directory of Open Access Journals (Sweden)

    Ali Karimi


    Full Text Available The present study examined the biodegradation rate of benzene vapors in a two phase stirred tank bioreactor by a bacterial consortium obtained from wastewater of an oil industry refinery house. Initially, the ability of the microbial consortium for degrading benzene was evaluated before running the bioreactor. The gaseous samples from inlet and outlet of bioreactor were directly injected into a gas chromatograph to determine benzene concentrations. Carbone oxide concentration at the inlet and outlet of bioreactor were also measured with a CO2 meter to determine the mineralization rate of benzene. Influence of the second non-aqueous phase (silicon oil has been emphasized, so at the first stage the removal efficiency (RE and elimination capacity (EC of benzene vapors were evaluated without any organic phase and in the second stage, 10% of silicon oil was added to bioreactor media as an organic phase. Addition of silicon oil increased the biodegradation performance up to an inlet loading of 5580?mg/m3, a condition at which, the elimination capacity and removal efficiency were 181?g/m3/h and 95% respectively. The elimination rate of benzene increased by 38% in the presence of 10% of silicone oil. The finding of this study demonstrated that two phase partition bioreactors (TPPBs are potentially effective tools for the treatment of gas streams contaminated with high concentrations of poorly water soluble organic contaminant, such as benzene.

  13. Biodegradation of high concentrations of benzene vapors in a two phase partition stirred tank bioreactor

    Directory of Open Access Journals (Sweden)

    Karimi Ali


    Full Text Available Abstract The present study examined the biodegradation rate of benzene vapors in a two phase stirred tank bioreactor by a bacterial consortium obtained from wastewater of an oil industry refinery house. Initially, the ability of the microbial consortium for degrading benzene was evaluated before running the bioreactor. The gaseous samples from inlet and outlet of bioreactor were directly injected into a gas chromatograph to determine benzene concentrations. Carbone oxide concentration at the inlet and outlet of bioreactor were also measured with a CO2 meter to determine the mineralization rate of benzene. Influence of the second non-aqueous phase (silicon oil has been emphasized, so at the first stage the removal efficiency (RE and elimination capacity (EC of benzene vapors were evaluated without any organic phase and in the second stage, 10% of silicon oil was added to bioreactor media as an organic phase. Addition of silicon oil increased the biodegradation performance up to an inlet loading of 5580 mg/m3, a condition at which, the elimination capacity and removal efficiency were 181 g/m3/h and 95% respectively. The elimination rate of benzene increased by 38% in the presence of 10% of silicone oil. The finding of this study demonstrated that two phase partition bioreactors (TPPBs are potentially effective tools for the treatment of gas streams contaminated with high concentrations of poorly water soluble organic contaminant, such as benzene.

  14. Experimental and Numerical Study of Damaged Cantilever

    DEFF Research Database (Denmark)

    Rytter, A.; Krawczuk, M.; Kirkegaard, Poul Henning


    The introduction of a crack in a steel structure will cause a local change in the stiffness and damping capacity. The change in stiffness will lead to a change of some of the natural frequencies of the structure and a discontinuity in the associated mode shapes. This paper contains a presentation...... of the results from experimental and numerical tests with hollow section cantileves containing fatigue cracks. Two different finite-element (FE) models have been used to estimate the modal parameters numerically. The first FE model consists of beam elements. The second FE model consists of traditional...

  15. Electron microscopic study of experimental thallotoxicosis. (United States)

    Deshimaru, M; Miyakawa, T; Sumiyoshi, S; Yasuoka, F; Kawano, K


    To adult male rats 2 mg per rat of thallium acetate: CH3 COOT1 was given orally daily for six months. Clinically, the experimental rats revealed only alopecia and showed no neurological signs. Pathological findings were noted in muscle and cerebrum. Marked changes were observed in muscles and were as follows: swelling and vacuolation of mitochondria, destruction of cristae, ruptures of mitochondrial membranes, degeneration of sarcoplasmic reticulum and destruction of myofilaments. In the cerebrum, there were vacuolation of mitochondria, dilatation of Golgi cisterns in hypothalamus and thalamus. Sciatic nerve, liver and kidney were intact. From this, we consider that T1+ ions selectively affect the muscle and its mitochondria.

  16. Ovine and Caprine Toxoplasmosis: Experimental Study



    Eighteen mature ewes of the Mytilene breed and 18 mature Local- Damascus crossbred goats, seronegative for Toxoplasma gondii (T. gondii) by ELISA were used. All animals were mated after synchronization of estrus. On day 90 of pregnancy, animals were randomly assigned to 3 experimental groups; 6 ewes (S1) and 6 goats (G1) were orally inoculated by stomach tube with 1000 oocysts; 6 ewes (S2) and 6 goats (G2) were orally inoculated with a non-infected control inoculum. On day 140+2 of pregnancy,...

  17. Experimental study of the nucleon spin structure

    Energy Technology Data Exchange (ETDEWEB)

    Litmaath, M.F.


    After introducing the theoretical framework, which includes DIS, the Quark Parton Model (QPM) and QCD, we describe the implementation of the experiment. The SMC uses a beam of 190 GeV naturally polarized muons, scattering off nucleons in a large cryogenic target containing protons or deuterons that are polarized through Dynamic Nuclear Polarization (DNP). The target material is located in two cells in a row, with opposite polarizations. Every 5 hours the polarizations of both cells are reversed. The target polarization is measured by an NMR system. The polarization of the beam is measured in a polarimeter, located downstream of the main experimental setup. (orig.).

  18. Power port contrast medium flushing and trapping: impact of temperature, an in vitro experimental study

    Directory of Open Access Journals (Sweden)

    Guiffant G


    Full Text Available Gérard Guiffant,1 Jean Jacques Durussel,1 Patrice Flaud,1 Laurent Royon,1 Pierre Yves Marcy,2 Jacques Merckx1,31University Paris Diderot, Paris, France; 2Radiodiagnosis and Interventional Radiology Department, Caen, France; 3University Teaching Hospital Necker-Enfants Malades, Paris, FrancePurpose: The use of totally implantable venous access devices (TIVADs certified as "high pressure resistant" or "power port" has begun to spread worldwide as a safe procedure for power contrast injection. Owing to the thermo-rheological properties of the contrast media, the primary aim of this work is to present an in vitro experimental impact study concerning the impact of the temperature level on flushing efficiency after contrast medium injection. Moreover, we report experimental data that confirms the role of needle bevel orientation. The secondary aim is to answer the following questions: Is there significant device contrast medium trapping after contrast medium injection? Is saline flushing efficient? And, finally, is it safe to inject contrast medium through an indwelled port catheter?Results: The experimental results show that in addition to hydrodynamics, temperature is a key parameter for the efficiency of device flushing after contrast medium injection. It appears that this is the case when the cavity is incompletely rinsed after three calibrated flushing volumes of 10 mL saline solution, even by using the Huber needle bevel opposite to the port exit. This leads to a potentially important trapped volume of contrast medium in the port, and consequently to the possibility of subsequent salt precipitates and long term trisubstituted benzene nuclei delivery that might impair the solute properties, which may be further injected via the power port later on.Conclusion: We thus suggest, in TIVADS patients, the use of a temporary supplementary intravenous line rather than the port to perform contrast medium injections in daily radiology routine practice

  19. Thermal decomposition of propargyl alcohol: single pulse shock tube experimental and ab initio theoretical study. (United States)

    Sharath, N; Reddy, K P J; Arunan, E


    Thermal decomposition of propargyl alcohol (C3H3OH), a molecule of interest in interstellar chemistry and combustion, was investigated using a single pulse shock tube in the temperature ranging from 953 to 1262 K. The products identified include acetylene, propyne, vinylacetylene, propynal, propenal, and benzene. The experimentally observed overall rate constant for thermal decomposition of propargyl alcohol was found to be k = 10((10.17 ± 0.36)) exp(-(39.70 ± 1.83)/RT) s(-1). Ab initio theoretical calculations were carried out to understand the potential energy surfaces involved in the primary and secondary steps of propargyl alcohol thermal decomposition. Transition state theory was used to predict the rate constants, which were then used and refined in a kinetic simulation of the product profile. The first step in the decomposition is C-O bond dissociation, leading to the formation of two important radicals in combustion, OH and propargyl. This has been used to study the reverse OH + propargyl radical reaction, about which there appears to be no prior work. Depending on the site of attack, this reaction leads to propargyl alcohol or propenal, one of the major products at temperatures below 1200 K. A detailed mechanism has been derived to explain all the observed products.

  20. Experimental and computational study of the energetics of 5- and 6-aminoindazole

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro da Silva, Manuel A.V., E-mail: risilva@fc.up.p [Centro de Investigacao em Quimica, Department of Chemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, P-4169-007 Porto (Portugal); Cabral, Joana I.T.A.; Cimas, Alvaro [Centro de Investigacao em Quimica, Department of Chemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, P-4169-007 Porto (Portugal)


    This work aims to study the influence of the amino group in positions 5 and 6 of the benzene ring of indazole. For that purpose, the standard (p{sup 0}=0.1MPa) molar enthalpies of formation of 5- and 6-aminoindazole, in the gaseous phase, at T = 298.15 K were determined. These values were calculated from the standard massic energies of combustion, measured by combustion calorimetry, and from the standard molar enthalpies of sublimation, computed from the variation with the temperature of the vapour pressures of each compound, measured by the Knudsen effusion technique. (table) The final results for the enthalpies of formation in the gaseous phase are discussed in terms of structural contributions of the amino group. The theoretically estimated gas-phase enthalpies of formation were calculated from high-level ab initio molecular orbital calculations at the G3(MP2)//B3LYP level of theory. The computed values compare very well with the experimental results obtained in this work and show that the 6-aminoindazole is the most stable isomer from the thermodynamic point of view. Furthermore, this composite approach was also used to obtain information about the gas-phase acidities, gas-phase basicities, proton and electron affinities, adiabatic ionization enthalpies and, finally, N-H bond dissociation enthalpies.

  1. A Experimental Study of Viscous Vortex Rings. (United States)

    Dziedzic, Mauricio

    Motivated by the role played by vortex rings in the process of turbulent mixing, the work is focused on the problem of stability and viscous decay of a single vortex ring. A new classification is proposed for vortex rings which is based on extensive hot-wire measurements of velocity in the ring core and wake and flow visualization. Vortex rings can be classified as laminar, wavy, turbulence-producing, and turbulent. Prediction of vortex ring type is shown to be possible based on the vortex ring Reynolds number. Linear growth rates of ring diameter with time are observed for all types of vortex rings, with different growth rates occurring for laminar and turbulent vortex rings. Data on the viscous decay of vortex rings are used to provide experimental confirmation of the accuracy of Saffman's equation for the velocity of propagation of a vortex ring. Experimental data indicate that instability of the vortex ring strongly depends on the mode of generation and can be delayed by properly adjusting the generation parameters. A systematic review of the literature on vortex-ring interactions is presented in the form of an appendix, which helps identify areas in which further research may be fruitful.

  2. Feasibility study of the AOSTA experimental campaign

    Directory of Open Access Journals (Sweden)

    Carta M.


    Full Text Available The reduction of the nuclear waste is one of the most important nuclear issues. The high radiotoxicity of the spent fuel is due to plutonium and some minor actinides (MAs such as neptunium, americium and curium, above all. One way to reduce their hazard is to destroy by fission MAs in appropriate nuclear reactors. To allow the MAs destruction an important effort have been done on the nuclear data due to the poor knowledge in this field. In the framework of one of the NEA Expert Group on Integral Experiments for Minor Actinide Management an analysis of the feasibility of MAs irradiation campaign in the TAPIRO fast research reactor is carried out. This paper provides preliminary results obtained by calculations modelling the irradiation, in different TAPIRO irradiation channels, of some CEA samples coming from the French experimental campaign OSMOSE, loaded with different contents of MAs, in order to access, through particular peak spectrometry, to their capture cross section. On the basis of neutron transport calculation results, obtained by both deterministic and Monte Carlo methods, an estimate of the irradiated samples counting levels from the AOSTA (Activation of OSMOSE Samples in TAPIRO experimental campaign is provided.

  3. Modification of the structural and electronic properties of graphene by the benzene molecule adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Krasnenko, Veera, E-mail: [University of Tartu, Institute of Physics, Riia 142, Tartu (Estonia); Kikas, Jaak; Brik, Mikhail G. [University of Tartu, Institute of Physics, Riia 142, Tartu (Estonia)


    A survey of the literature data on the adsorption of benzene on graphene or carbon nanotubes indicates that the distance between the graphene sheet and benzene molecule is determined from weak van der Waals forces ({approx}3.40 Angstrom-Sign ). In our theoretical study, it was found that the benzene/graphene structure (in a specific configuration with carbon atoms located at the atop positions, stacked directly on the top of each other) forms strong covalent bonds, if the distance between the graphene and benzene is about 1.60 Angstrom-Sign . Such a short distance corresponds to about a half of the usual separation between the graphite layers. It was also shown that at such a short distance the carbon atoms of the benzene molecule move towards the graphene sheet, whereas the hydrogen atoms move in a different direction, thus breaking the benzene planar structure. In addition to the structural optimization, the calculated electronic and optical properties (significantly modified by the adsorbed benzene molecule) are presented as well.

  4. The role of C-H$\\ldots$ interaction in the stabilization of benzene and adamantane clusters

    Indian Academy of Sciences (India)

    R Mahesh Kumar; M Elango; R Parthasarathi; Dolly Vijay; V Subramanian


    In this investigation, a systematic attempt has been made to understand the interaction between adamantane and benzene using both ab initio and density functional theory methods. C-H$\\ldots$ type of interaction between C-H groups of adamantane and cloud of benzene is found as the important attraction for complex formation. The study also reveals that the methylene (-CH2) and methine (-CH) groups of adamantane interact with benzene resulting in different geometrical structures. And it is found that the former complex is stronger than the later. The diamondoid structure of adamantane enables it to interact with a maximum of four benzene molecules, each one along the four faces. The stability of the complex increases with increase in the number of benzene molecules. The energy decomposition analysis of adamantane-benzene complexes using DMA approach shows that the origin of the stability primarily arises from the dispersive interaction. The theory of atoms in molecules (AIM) supports the existence of weak interaction between the two systems. The electrostatic topography features provide clues for the mode of interaction of adamantane with benzene.

  5. Endohedral and exohedral complexes of substituted benzenes with carbon nanotubes and graphene (United States)

    Munusamy, Elango; Wheeler, Steven E.


    Non-covalent complexes of cyclohexane and a series of substituted benzenes with short carbon nanotube (CNT) models are investigated primarily at the B97-D3/TZV(2d,2p) level of theory. Understanding non-covalent interactions of arenes with CNTs is vital for the development of next-generation organic electronic materials and for harnessing CNTs as nano-reactors and vehicles for drug delivery. The interaction of benzene and cyclohexane with the interior and exterior of CNTs depends on the nanotube diameter, particularly for endohedral complexes. Both benzene and cyclohexane interact more strongly with the interior of CNTs than the outside, with benzene exhibiting stronger interactions than cyclohexane for CNTs larger than (8,8). Studies of two benzenes inside of CNTs predict the formation of one-dimensional sandwich and parallel-displaced stacks of benzenes within certain sized CNTs, which could have interesting optoelectronic properties. Concerning the impact of substituents on the interaction of benzene with CNTs, we find that electrostatic interactions do not control substituent effects. That is, the electron-donating or -withdrawing character of the substituents is not correlated with the predicted interaction energies. Moreover, substituent effects are the same for both endohedral and exohedral complexes, despite the different electronic character of the interior and exterior CNT walls. Ultimately, substituent effects in π-stacking interactions with CNTs and graphene are explained by differences in dispersion interactions between the substituents and CNT walls or graphene surface.

  6. Anaerobic benzene degradation by Gram-positive sulfate-reducing bacteria. (United States)

    Abu Laban, Nidal; Selesi, Drazenka; Jobelius, Carsten; Meckenstock, Rainer U


    Despite its high chemical stability, benzene is known to be biodegradable with various electron acceptors under anaerobic conditions. However, our understanding of the initial activation reaction and the responsible prokaryotes is limited. In the present study, we enriched a bacterial culture that oxidizes benzene to carbon dioxide under sulfate-reducing conditions. Community analysis using terminal restriction fragment length polymorphism, 16S rRNA gene sequencing and FISH revealed 95% dominance of one phylotype that is affiliated to the Gram-positive bacterial genus Pelotomaculum showing that sulfate-reducing Gram-positive bacteria are involved in anaerobic benzene degradation. In order to get indications of the initial activation mechanism, we tested the substrate utilization, performed cometabolism tests and screened for putative metabolites. Phenol, toluene, and benzoate could not be utilized as alternative carbon sources by the benzene-degrading culture. Cometabolic degradation experiments resulted in retarded rates of benzene degradation in the presence of phenol whereas toluene had no effect on benzene metabolism. Phenol, 2-hydroxybenzoate, 4-hydroxybenzoate, and benzoate were identified as putative metabolites in the enrichment culture. However, hydroxylated aromatics were shown to be formed abiotically. Thus, the finding of benzoate as an intermediate compound supports a direct carboxylation of benzene as the initial activation mechanism but additional reactions leading to its formation cannot be excluded definitely.

  7. Spin Polarization Inversion at Benzene-Absorbed Fe4N Surface

    KAUST Repository

    Zhang, Qian


    We report a first-principle study on electronic structure and simulation of the spin-polarized scanning tunneling microscopy graphic of a benzene/Fe4N interface. Fe4N is a compound ferromagnet suitable for many spintronic applications. We found that, depending on the particular termination schemes and interface configurations, the spin polarization on the benzene surface shows a rich variety of properties ranging from cosine-type oscillation to polarization inversion. Spin-polarization inversion above benzene is resulting from the hybridizations between C pz and the out-of-plane d orbitals of Fe atom.

  8. Induction of granulocytic differentiation in a mouse model by benzene and hydroquinone

    Energy Technology Data Exchange (ETDEWEB)

    Hazel, B.A.; O`Connor, A.; Niculescu, R.; Kalf, G.F. [Jefferson Medical College, Philadelphia, PA (United States)


    Chronic exposure of humans to benzene causes acute myelogenous leukemia (AML). The studies presented here were undertaken to determine whether benzene, or its reactive metabolite, hydroquinone (HQ), affects differentiation of myeloblasts. Benzene or HQ administered to C57BL/6J mice specifically induced granulocytic differentiation of myeloblasts. The ability of these compounds to induce differentiation of the myeloblast was tested directly using the murine interleukin 3 (IL-3)-dependent 32D.3 (G) myeloblastic cell line, and the human HL-60 promyelocytic leukemia cell line. 37 refs., 8 figs., 4 tabs.

  9. Determination of benzene residues in recycled polyethylene terephthalate (PETE) by dynamic headspace-gas chromatography. (United States)

    Komolprasert, V; Hargraves, W A; Armstrong, D J


    A dynamic headspace-gas chromatography (HS/GC) method was developed to quantitate benzene in recycled PETE material derived from 21 PETE beverage bottles. The analytical system consisted of a purge-and-trap apparatus which was interfaced directly with a gas chromatograph/flame ionization detector. Cryofocusing and non-cryofocusing GC systems were used. The technique was applied to spiked PETE test samples which were prepared at various benzene concentrations ranging from 100 ppb to 117 ppm. The initial spiked benzene concentration in the PETE test samples was determined gravimetrically. The HS/GC technique was limited by the slow desorption rate of benzene from the PETE matrix; as a result, multipurges were performed at 60 degrees C. Regression analysis was done on the multipurge data to develop a desorption model which would predict the total amount of benzene in the PETE. The calculated results agreed with the experimental recoveries within +/- 10%. Recovery depended on the initial benzene level in the PETE and ranged from 70 to 90% after the first five purges.

  10. Theoretical and experimental studies of elementary physics

    Energy Technology Data Exchange (ETDEWEB)

    Bodek, A.; Ferbel, T.; Melissinos, A.C.; Olsen, S.; Slattery, P.; Tipton, P.; Das, A.; Hagen, C.R.; Rajeev, S.G.; Okubo, S.


    The experimental high energy physics program is directed toward the execution of experiments that probe the basic constituents of matter and the forces between them. These experiments are carried out at national and international accelerator facilities. At the current time, we are primarily concentrating on the following projects: Direct photon production in hadronic reactions (Fermilab E706); Production of hybrid mesons in the nuclear Coulomb field; The D-Zero experiment at the Tevatron collider; Deep inelastic neutrino- and electron-nucleon scattering at FNAL and SLAC; Nonlinear QED at critical field strengths at SLAC; The Experiments at KEK (AMY, 17keV neutrino); The CDF experiment at the Tevatron collider; and SSC-related detector R D on scintillating tile- and diamond-based calorimetry and microstrip tracking detectors.

  11. Experimental Study of Pollutant Transfer within Dwellings

    CERN Document Server

    Koffi, Juslin; Allard, Francis; Husaunndee, Ahmad


    A mechanical ventilation principle used in French residential buildings was tested in the experimental house of the CSTB research centre. The experiments dealt with pollutant removal efficiency of this ventilation principle, mainly with air tightness and the influence of internal doors. Tracer gas constant injection method was used to simulate the pollution source in the living room. SF6 concentrations were measured in several rooms. The results showed that the air flow routes were in agreement with the theory as long as internal doors were closed. When doors were open, the air pattern was disturbed a lot; a great quantity of the emitted pollutant was measured in the bedrooms. Besides, stack effect promotes the pollutant moving towards the bedrooms under higher indoor-outdoor air temperature differences. In addition, the results showed that if the opening of the bedroom window increases the air change rate, it does not guarantee a good indoor air quality.

  12. [Experimental studies of sonography of the meniscus]. (United States)

    Casser, H R; Füsting, M; Tenbrock, F


    The aim of this examination was to recognize and, if possible, avoid the origin of artifact images in sonograms caused anatomically and by the physics of ultrasound. Experimental investigations were carried out in a waterbath on models of knee joints using Schlierenoptics and on specimens from corpse knees. When a sector transducer was used, the artifact images that originated in the joint cavity appeared outside the cavity on the sonogram so that there were no danger of mistaking them for reflected images of tears in lesions of the meniscus. In sonography, the surfaces of tears reflect a strong signal, but diagnosis depends on the position of the edges of the tears to the direction of the ultrasonic waves, which means to get a reliable record of tears of the meniscus is only possible by means of a dynamic examination technique.

  13. Computational and experimental study of laminar flames

    Energy Technology Data Exchange (ETDEWEB)

    Smooke, Mitchell [Yale Univ., New Haven, CT (United States)


    During the past three years, our research has centered on an investigation of the effects of complex chemistry and detailed transport on the structure and extinction of hydrocarbon flames in coflowing axisymmetric configurations. We have pursued both computational and experimental aspects of the research in parallel on both steady-state and time-dependent systems. The computational work has focused on the application of accurate and efficient numerical methods for the solution of the steady-state and time-dependent boundary value problems describing the various reacting systems. Detailed experimental measurements were performed on axisymmetric coflow flames using two-dimensional imaging techniques. Previously, spontaneous Raman scattering, chemiluminescence, and laser-induced fluorescence were used to measure the temperature, major and minor species profiles. Particle image velocimetry (PIV) has been used to investigate velocity distributions and for calibration of time-varying flames. Laser-induced incandescence (LII) with an extinction calibration was used to determine soot volume fractions, while soot surface temperatures were measured with three-color optical pyrometry using a color digital camera. A blackbody calibration of the camera allows for determination of soot volume fraction as well, which can be compared with the LII measurements. More recently, we have concentrated on a detailed characterization of soot using a variety of techniques including time-resolved LII (TiRe-LII) for soot primary particles sizes, multi-angle light scattering (MALS) for soot radius of gyration, and spectrally-resolved line of sight attenuation (spec-LOSA). Combining the information from all of these soot measurements can be used to determine the soot optical properties, which are observed to vary significantly depending on spatial location and fuel dilution. Our goal has been to obtain a more fundamental understanding of the important fluid dynamic and chemical interactions in

  14. Acclimation of aerobic-activated sludge degrading benzene derivatives and co-metabolic degradation activities of trichloroethylene by benzene derivative-grown aerobic sludge. (United States)

    Wang, Shizong; Yang, Qi; Bai, Zhiyong; Wang, Shidong; Wang, Yeyao; Nowak, Karolina M


    The acclimation of aerobic-activated sludge for degradation of benzene derivatives was investigated in batch experiments. Phenol, benzoic acid, toluene, aniline and chlorobenzene were concurrently added to five different bioreactors which contained the aerobic-activated sludge. After the acclimation process ended, the acclimated phenol-, benzoic acid-, toluene-, aniline- and chlorobenzene-grown aerobic-activated sludge were used to explore the co-metabolic degradation activities of trichloroethylene (TCE). Monod equation was employed to simulate the kinetics of co-metabolic degradation of TCE by benzene derivative-grown sludge. At the end of experiments, the mixed microbial communities grown under different conditions were identified. The results showed that the acclimation periods of microorganisms for different benzene derivatives varied. The maximum degradation rates of TCE for phenol-, benzoic acid-, toluene-, aniline- and chlorobenzene-grown aerobic sludge were 0.020, 0.017, 0.016, 0.0089 and 0.0047 mg g SS(-1) h(-1), respectively. The kinetic of TCE degradation in the absence of benzene derivative followed Monod equation well. Also, eight phyla were observed in the acclimated benzene derivative-grown aerobic sludge. Each of benzene derivative-grown aerobic sludge had different microbial community composition. This study can hopefully add new knowledge to the area of TCE co-metabolic by mixed microbial communities, and further the understanding on the function and applicability of aerobic-activated sludge.

  15. Identification of genes specifically required for the anaerobic metabolism of benzene in Geobacter metallireducens

    DEFF Research Database (Denmark)

    Zhang, Tian; Tremblay, Pier-Luc; Chaurasia, Akhilesh Kumar;


    Although the biochemical pathways for the anaerobic degradation of many of the hydrocarbon constituents in petroleum reservoirs have been elucidated, the mechanisms for anaerobic activation of benzene, a very stable molecule, are not known. Previous studies have demonstrated that Geobacter...

  16. Transport and phase equilibria of benzene in FAU type zeolites (United States)

    Saravanan, Chandra

    We have studied lattice models for self-diffusion of benzene in FAU type zeolites, to explore the effect of the thermodynamics of confined fluids on the transport properties of molecules in zeolites. Our model assumes that benzene molecules are located near Na+ ions in supercages, and in 12-ring windows separating adjacent supercages, respectively. The study was performed in three stages. First, to disentangle the effect of a vapor-liquid phase equilibria on diffusion in zeolites, the transport of benzene in Na-Y is modeled in the absence of attractive guest-guest interactions. The loading dependence of diffusion coefficient, Dtheta, at a constant temperature, referred to as a diffusion isotherm, is modeled with site-blocking effects using a mean field theory (MFT) that yields, Dq=16kq a2q, where atheta ≅ 11 A is the mean intercage jump length and 1/ktheta is the mean supercage residence time. A completely analytical expression is derived to calculate ktheta. The MFT is tested using a mean field approximation (MFA) where ktheta and atheta are calculated from kinetic Monte Carlo simulations yielding excellent qualitative agreement. Further calculations are performed to test MFA by calculating "exact" diffusion coefficients from mean square displacement (MSD) calculations also yielding excellent qualitative agreement. Next, by including guest-guest attractive interactions, we have performed lattice grand canonical Monte Carlo simulations of benzene adsorption in Na-X zeolite to determine whether strongly confined benzene molecules exhibit subcritical properties. We observe a phase transition from low to high density of adsorbed benzene, analogous to vapor-liquid equilibrium, at temperatures as high as 300 K and above. By performing thermodynamic integration to construct the coexistence curve, we obtain a critical point for benzene in Na-X at Tc = 370 +/- 20 K, thetac = 0.45 +/- 0.05 fractional coverage. We suggest that careful adsorption experiments should be

  17. Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo

    CERN Document Server

    Azadi, Sam


    We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for phase I and phase II. We perform diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. We use density functional perturbation theory to compute phonon contribution in the free-energy calculations. Our DFT enthalpy-pressure phase diagram indicates that the $Pbca$ and $P2_1/c$ structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature $Pbca$ to $P2_1/c$ phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations show an estimate of 50.6$\\pm$0.5 kJ/mol for crystalline benzene lattice energy.

  18. Excited state dynamics and activation parameters of remarkably slow photoinduced CO loss from (η⁶-benzene)Cr(CO)₃ in n-heptane solution: a DFT and picosecond-time-resolved infrared study. (United States)

    Clark, Ian P; George, Michael W; Greetham, Gregory M; Harvey, Emma C; Long, Conor; Manton, Jennifer C; Pryce, Mary T


    The electronic structure of (η⁶-benzene)Cr(CO)₃ has been calculated using density functional theory and a molecular orbital interaction diagram constructed based on the Cr(CO)₃ and benzene fragments. The highest occupied molecular orbitals are mainly metal based. The nature of the lowest energy excited states were determined by time-dependent density functional theory, and the lowest energy excited state was found to have significant metal to carbonyl charge transfer character. The photochemistry of (η⁶-benzene)Cr(CO)₃ was investigated by time-resolved infrared spectroscopy with picosecond time resolution. The low energy excited state was detected following irradiation at 400 nm, and this exhibited ν(CO) bands at lower energy than the equivalent ν(CO) bands of (η⁶-benzene)Cr(CO)₃, consistent with metal to carbonyl charge transfer character, and is formed with excess vibrational energy, relaxing to the v = 0 vibrational state within 3 ps. The resulting "cold" excited state decays to form the CO-loss species (η⁶-benzene)Cr(CO)₂ in approximately 70% yield and to reform (η⁶-benzene)Cr(CO)₃ within 150 ps. The rates of relaxation from the vibrationally hot state to the cold excited state and its subsequent reaction to yield (η⁶-benzene)Cr(CO)₂ were measured over a range of temperatures from 274 to 320 K, and the activation parameters for both processes were obtained from Eyring plots. The vibrational relaxation exhibits a negative activation enthalpy ΔH(‡) (-10 (±4) kJ mol⁻¹) and a negative activation entropy ΔS(‡) (-50 (±16) J mol⁻¹ K⁻¹). A significant barrier (ΔH(‡) = +12 (±4) kJ mol⁻¹) was obtained for the formation of (η⁶-benzene)Cr(CO)₂ with a ΔS(‡) value close to zero. These data are used to propose a model for the CO-loss process to yield (η⁶-benzene)Cr(CO)₂ and to explain why low temperature irradiation of (η⁶-benzene)Cr(CO)₃ with light of wavelengths greater than 400 nm produced

  19. Experimental studies of a drumlike silencer. (United States)

    Choy, Y S; Huang, Lixi


    The theoretical finding of the broadband performance of a reactive silencer is validated experimentally. The silencer consists of two highly stretched membranes lining part of the duct and backed by two long and shallow cavities. The test rig was built with a small square duct of 5 cm in dimension, and each cavity is 5 cm deep and 25 cm long. Two types of metal foils, stainless steel and copper, were used, and the lowest membrane-to-air mass ratio was 1.3. A transmission loss in excess of 10 dB was achieved over more than one octave band. For one configuration close to the optimal parameters, the predicted ratio of the frequency band limits is 2.47, while the experiment gave 2.35. Three spectral peaks were found in the stopband, as predicted, but the peaks were broader than prediction, indicating the presence of significant sound energy dissipation mechanisms. Comparison with theoretical simulation shows that the cavity damping dominates over membrane friction. Tests using heavier membranes and membrane with different levels of tension also agree with predictions. Issues of practical implementation of the concept as a flow-through silencer are also addressed.

  20. Experimental study on HVAC sound parameters (United States)

    Bujoreanu, C.; Benchea, M.


    HVAC system represent major source of buildings internal noise and therefore they are designed to provide a human acoustic comfort besides the thermal and air quality requirements. The paper experimentally investigates three types of commercial air handler units (AHU) with different ducts cross-section sizes and inlet-outlet configuration. The measurements are performed in an anechoic room. The measurements are carried out at different fan's speeds, ranging the power-charge from 30-100% while the duct air flow is slowly adjusted from full open to full closed, between 0-500 Pa. The sound pressure levels of the radiant units are rated using NR curves. Also, the supply and the outdoor ducts sound levels are compared in order to point the frequencies where the noise must be reduced. Third-octave band analysis of random noise of an air handling unit from a HVAC system is realized, using measurement procedures that agrees the requirements of the ISO 3744:2011 and ISO 5136:2010 standards. The comparatively results highlight the effects of the geometry, air flow pressure and power-charging dependencies upon the sound level. This is the start for a noise reduction strategy.

  1. Economic principles in communication: an experimental study. (United States)

    De Jaegher, Kris; Rosenkranz, Stephanie; Weitzel, Utz


    This paper experimentally investigates how economic principles affect communication. In a simple sender-receiver game with common interests over payoffs, the sender can send a signal without a pre-given meaning in an infrequent or frequent state of the world. When the signal is costly, several theories (focal point theory, the intuitive criterion, evolutionary game theory) predict an efficient separating equilibrium, where the signal is sent in the infrequent state of the world (also referred to as Horn׳s rule). To analyze whether Horn׳s rule applies, and if so, which theory best explains it, we develop and test variants of the sender-receiver game where the theories generate discriminatory hypotheses. In costly signaling variants, our participants follow Horn׳s rule most of the time, in a manner that is best explained by focal point theory. In costless signaling variants, evolutionary game theory best explains our results. Here participants coordinate significantly more (less) often on a separating equilibrium where the signal is sent in the frequent state if they are primed to associate the absence of a signal with the infrequent (frequent) state of the world. We also find indications that a similar priming effect applies to costly signals. Thus, while the frequency with which participants follow Horn׳s rule in costly signaling variants is best explained by Horn׳s rule, the priming effect shows that some of our participants׳ behavior is best explained by evolutionary game theory even when signals are costly.

  2. An experimental study of human birth models (United States)

    Baumer, Alexa; Gossmann, Roseanna; Fauci, Lisa J.; Leftwich, Megan C.


    The laboring uterus is a complex and dynamic fluid system. Relatively little is known about the fluid properties in this system. However, the two primary fluids of interest, amniotic fluid and vernix caseosa, likely play integral roles in the force transferred to the fetus during the final stages of parturition. This investigation probes the role of fluid in the force transfer during delivery by considering physical models that determine the role of various components of the full system. The first experimental model represents the fetus passing through the birth canal as concentric cylinders with a fluid filled gap. The rigid, inner cylinder moves through the highly flexible outer cylinder at a prescribed velocity. The geometry of the inner cylinder is varied by aspect ratio and length. A total of five different inner geometries are used to fully investigate the parameter space. As the inner cylinder moves through the outer cylinder, strain measurements are taken. These measurements are converted to force measurements as a function of time and position in the outer cylinder. The results of these experiments are compared with numerical results to form a more complete picture of force transfer. This model can be used as the foundation for predicting the force needed to deliver a fetus in the final stages of parturition. Additionally, more complex models, that incorporate uterine contraction forces, are being developed.

  3. A Numerical/Experimental Study of Nitinol Actuator Springs (United States)

    Auricchio, Ferdinando; Scalet, Giulia; Urbano, Marco


    This study deals with the numerical modeling, simulation and experimental analysis of shape-memory alloy (SMA) helicoidal springs. An experimental campaign is conducted on both SMA straight wires and helicoidal springs that experienced the same annealing process. Then, we use such experimental results to investigate three phenomenological constitutive models able to represent SMA macroscopic behavior. In particular, after the identification of all the material parameters from experimental results on SMA wires, we inspect the thermo-mechanical behavior of SMA helicoidal springs by comparing numerical predictions to experimental data. Finally, we discuss models capabilities and some aspects characterizing SMA material behavior.

  4. Continuous reaction performances of benzene alkylation with long chain olefins catalyzed by ionic liquid

    Institute of Scientific and Technical Information of China (English)

    Congzhen QIAO; Chengyue LI


    Based on a compulsive mixing-reacting-sepa-rating-recycling small experimental setup,the continuous reaction performances of benzene alkylation with long chain olefins catalyzed by [BMIM]Cl-AlCl3 ionic liquid were investigated. Three different situations including normal continuous operation mode (reagent materials), sidetrack feeding from different axial positions along the static mixing reactor (reagent materials) and normal con-tinuous alkylation using industrial paraffin and olefins materials were examined. Even under the relatively hype-critical reaction conditions, the single pass conversion of pure 1-dodecene could reach to nearly 100.0%, and the selectivity of 2-phenyl isomer was higher than 37.7%. Although the positions along the reactor for sidetrack feeding were different, the 100.0% single pass conversion of 1-dodecene was also attained before the outlet of the reactor. The refined industrial olefins as raw material could meet with the requirements of continuous alkyla-tion. The influences of impurities such as di-olefins and non-benzene aromatics on the catalytic activity and stability should be studied further.

  5. Simulating Retention in Gas-Liquid Chromatography: Benzene, Toluene, and Xylene Solutes

    Energy Technology Data Exchange (ETDEWEB)



    Accurate predictions of retention times, retention indices, and partition constants are a long sought-after goal for theoretical studies in chromatography. Although advances in computational chemistry have improved the understanding of molecular interactions, little attention has been focused on chromatography, let alone calculations of retention properties. Configurational-bias Monte Carlo simulations in the isobaric-isothermal Gibbs ensemble were used to investigate the partitioning of benzene, toluene, and the three xylene isomers between a squalane liquid phase and a helium vapor phase. The united-atom representation of the TraPPE (Transferable Potentials for Phase Equilibria) force field was used for all solutes and squalane. The Gibbs free energies of transfer and Kovats retention indices of the solutes were calculated directly from the partition constants (which were averaged over several independent simulations). While the calculated Kovats indices of benzene and toluene at T = 403 K are significantly higher than their experimental counterparts, much better agreement is found for the xylene isomers at T = 365 K.

  6. Theoretical & Experimental Studies of Elementary Particles

    Energy Technology Data Exchange (ETDEWEB)

    McFarland, Kevin


    Abstract High energy physics has been one of the signature research programs at the University of Rochester for over 60 years. The group has made leading contributions to experimental discoveries at accelerators and in cosmic rays and has played major roles in developing the theoretical framework that gives us our ``standard model'' of fundamental interactions today. This award from the Department of Energy funded a major portion of that research for more than 20 years. During this time, highlights of the supported work included the discovery of the top quark at the Fermilab Tevatron, the completion of a broad program of physics measurements that verified the electroweak unified theory, the measurement of three generations of neutrino flavor oscillations, and the first observation of a ``Higgs like'' boson at the Large Hadron Collider. The work has resulted in more than 2000 publications over the period of the grant. The principal investigators supported on this grant have been recognized as leaders in the field of elementary particle physics by their peers through numerous awards and leadership positions. Most notable among them is the APS W.K.H. Panofsky Prize awarded to Arie Bodek in 2004, the J.J. Sakurai Prizes awarded to Susumu Okubo and C. Richard Hagen in 2005 and 2010, respectively, the Wigner medal awarded to Susumu Okubo in 2006, and five principal investigators (Das, Demina, McFarland, Orr, Tipton) who received Department of Energy Outstanding Junior Investigator awards during the period of this grant. The University of Rochester Department of Physics and Astronomy, which houses the research group, provides primary salary support for the faculty and has waived most tuition costs for graduate students during the period of this grant. The group also benefits significantly from technical support and infrastructure available at the University which supports the work. The research work of the group has provided educational opportunities

  7. Hydrogeologic characterization and assessment of bioremediation of chlorinated benzenes and benzene in wetland areas, Standard Chlorine of Delaware, Inc. Superfund Site, New Castle County, Delaware, 2009-12 (United States)

    Lorah, Michelle M.; Walker, Charles W.; Baker, Anna C.; Teunis, Jessica A.; Majcher, Emily H.; Brayton, Michael J.; Raffensperger, Jeff P.; Cozzarelli, Isabelle M.


    Wetlands at the Standard Chlorine of Delaware, Inc. Superfund Site (SCD) in New Castle County, Delaware, are affected by contamination with chlorobenzenes and benzene from past waste storage and disposal, spills, leaks, and contaminated groundwater discharge. In cooperation with the U.S. Environmental Protection Agency, the U.S. Geological Survey began an investigation in June 2009 to characterize the hydrogeology and geochemistry in the wetlands and assess the feasibility of monitored natural attenuation and enhanced bioremediation as remedial strategies. Groundwater flow in the wetland study area is predominantly vertically upward in the wetland sediments and the underlying aquifer, and groundwater discharge accounts for a minimum of 47 percent of the total discharge for the subwatershed of tidal Red Lion Creek. Thus, groundwater transport of contaminants to surface water could be significant. The major contaminants detected in groundwater in the wetland study area included benzene, monochlorobenzene, and tri- and di-chlorobenzenes. Shallow wetland groundwater in the northwest part of the wetland study area was characterized by high concentrations of total chlorinated benzenes and benzene (maximum about 75,000 micrograms per liter [μg/L]), low pH, and high chloride. In the northeast part of the wetland study area, wetland groundwater had low to moderate concentrations of total chlorinated benzenes and benzene (generally not greater than 10,000 μg/L), moderate pH, and high sulfate concentrations. Concentrations in the groundwater in excess of 1 percent of the solubility of the individual chlorinated benzenes indicate that a contaminant source is present in the wetland sediments as dense nonaqueous phase liquids (DNAPLs). Consistently higher contaminant concentrations in the shallow wetland groundwater than deeper in the wetland sediments or the aquifer also indicate a continued source in the wetland sediments, which could include dissolution of DNAPLs and

  8. 苯的硝基和叠氮基衍生物的理论研究%Theoretical Studies on the Nitro and Azido Derivatives of Benzene

    Institute of Scientific and Technical Information of China (English)

    杜洪臣; 许晓娟; 刘彦; 刘卉; 王芳; 张建英; 贡雪东


    The geometries of the nitro and azido substituted derivatives of benzene were optimized at the B3LYP/6-31G* level of density functional theory, the detonation velocity and pressure were calculated with the Kamlet-Jacobs method and eleven candidates satisfying the energetic requirements for high energy density compound (HEDC) were found. The bond dissociation energies (BDE) of the possible trigger bonds were computed for these candidates and the activation energy (Ea) of the pyrolysis process following "furoxan mechanism" were also evaluated for the candidates with the adjacent nitro and azido groups. The calculated results show that Ea is much lower than BDE, implying that when there are adjacent azido and nitro groups in molecule, the stability of compounds will be greatly decreased and the pyrolysis happens in "furoxan mechanism". Otherwise, the pyrolysis will be initiated from the rupture of C-NO2 or C-N3 bond.The calculated BDE are essentially larger than 200 kJ/mol and all Ea are larger than 100 kJ/mol, therefore,the eleven candidates basically satisfy the energetic and stability requirements as HEDC.%在密度泛函理论B3LYP/6-31G*水平下优化了91个苯的硝基(NO2)和叠氮基(N3)衍生物的分子几何构型,预测了它们的密度和生成热,采用Kamlet-Jacobs方法计算了爆速和爆压,筛选得到11种爆轰性能较好的高能量密度化合物(HEDC),计算了它们的多个可能的热解引发键的键离解能(BDE)以及按"氧化呋咱机理"分解时的活化能(Ea).结果表明,当分子中有NO2与N3相邻时,分解按"氧化呋咱机理"进行,分解反应的Ea均大于100 kJ/mol;分子中没有NO2和N3相邻时,热解始于C-NO2或C-N3均裂,裂解的BDE都大于200 kJ/mol.只含NO2或N3的7个物质的稳定性好于同时含NO2和N3的物质,而只含N3的物质的稳定性又好于只含NO2的物质,五叠氮苯和六叠氮苯具有很出色的爆轰性能和稳定性.无论是能量还是稳定性方面.筛选得到的11种物质基本符合HEDC的要求.

  9. Experimental study on dynamic gas adsorption

    Institute of Scientific and Technical Information of China (English)

    Qin Yueping; Wang Yaru; Yang Xiaobin; Liu Wei; Luo Wei


    In order to predict the actual adsorption amount as gas adsorption reaches the equilibrium,this research designed a dynamic gas adsorption experiment under constant temperature and pressure,and also studied the isopiestic adsorption characteristics of coal samples with same quality but different sizes.Through the experiment,the study found the adsorption-time changing relationships under different pressures of four different size samples.After regression analysis,we obtained the functional relationship between adsorption and time.According to this,the research resulted in the actual adsorption amount when gas adsorption reaches the equilibrium.In addition,the current study obtained the relationship between adsorption and pressure as well as the effect of the coal size to the adsorption rate.These results have great theoretical and practical significance for the prediction of gas amount in coal seam and gas adsorption process.

  10. Experimental studies on bioactive potential of rutin

    Directory of Open Access Journals (Sweden)

    Shagun Dubey


    Full Text Available Background: Plant-derived phytochemicals are gaining wide popularity owing to their diverse therapeutic potential and less side effects. Rutin is one of the plant-derived flavonoid. Rutin has demonstrated cardio protective, analgesic, and anticancer effects. Aim: The current work was focused to evaluate bioactive potential of rutin. Materials and Methods: Rutin was isolated from tobacco leaves. The structure was confirmed by H 1 NMR spectroscopy. The isolated rutin was studied for possible antibacterial, antifungal, anthelmintic, larvicidal, and cytotoxic effects. Results: Results of studies demonstrated that rutin effectively inhibited growth of bacteria and fungi, as well as demonstrated anthelmintic potential. There was a positive response for larvicidal and cytotoxic effects. Conclusion: These studies justify chemotherapeutic potential of rutin.

  11. Experimental and modeling study on pyrolysis of n-decane initiated by nitromethane

    KAUST Repository

    Jia, Zhenjian


    Initiator could accelerate the rate of hydrocarbon pyrolysis and reduce the required material temperatures for a hypersonic aircraft heat exchanger/reactor. Nitroalkanes were proposed as the effective initiator because of the lower CN bond dissociation energy. In order to investigate the initiation mechanism of nitroalkanes on hydrocarbon pyrolysis, the pyrolysis of n-decane, nitromethane and their binary mixture were carried out at 30, 150 and 760 Torr in a flow reactor with synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS). The identified and quantified pyrolysis species include C1C2 alkanes, C2C10 alkenes, C3C6 dialkenes, C2C3 alkynes, nitrogen oxides such as NO and NO2, benzene, and radicals including CH3, C3H3, and C3H5, which shed light on the mechanism of n-decane and nitromethane pyrolysis, as well as the interactions of these two fuels. The experimental results indicate that the addition of nitromethane decreases the initial decomposition temperature of n-decane, and a stronger promotion effect could be obtained as the experimental pressure increases. The distributions of alkanes, alkenes, dialkenes, alkynes and benzene are also influenced by the addition of nitromethane. A detailed kinetic model with 266 species and 1648 reactions was developed and validated against the mole fraction profiles of reactants, major products and important intermediates during the pyrolysis of each fuel and their binary mixture. The satisfactory model prediction to the experimental measurements permits the analysis of the kinetic effect of nitromethane initiation on the pyrolysis of n-decane. So that, the increase of the conversion rate at a lower temperature, the selectivity of decomposition products, and reduction of benzene formation are better understood.

  12. Experimental studies of actinides in molten salts

    Energy Technology Data Exchange (ETDEWEB)

    Reavis, J.G.


    This review stresses techniques used in studies of molten salts containing multigram amounts of actinides exhibiting intense alpha activity but little or no penetrating gamma radiation. The preponderance of studies have used halides because oxygen-containing actinide compounds (other than oxides) are generally unstable at high temperatures. Topics discussed here include special enclosures, materials problems, preparation and purification of actinide elements and compounds, and measurements of various properties of the molten volts. Property measurements discussed are phase relationships, vapor pressure, density, viscosity, absorption spectra, electromotive force, and conductance. 188 refs., 17 figs., 6 tabs.

  13. Litigation and audit quality; two experimental studies

    NARCIS (Netherlands)

    Dijk, M. van


    This study examines the effect of litigation risk on auditors' willingness to yield to management pressure and to omit audit steps of the audit program in case of budget pressure. The results show that litigation risk has a significant impact on audit quality.

  14. Incisional Hernia: An Experimental and Clinical Study

    NARCIS (Netherlands)

    M. van 't Riet (Martijne)


    markdownabstract__Abstract__ Incisional hernia is one of the most common long-term complications of abdominal surgery. In prospective studies with sufficient follow-up, incidences of incisional hernia after laparotomy up to 20% are reported. Incisional hernia can be defined as an internal abdominal

  15. Molecular dynamics simulation of benzene in graphite and amorphous carbon slit pores. (United States)

    Fomin, Yu D


    It is well known that confining a liquid into a pore strongly alters the liquid behavior. Investigations of the effect of confinement are of great importance for many scientific and technological applications. Here, we present a study of the behavior of benzene confined in carbon slit pores. Two types of pores are considered-graphite and amorphous carbon ones. We show that the effect of different pore structure is of crucial importance for the benzene behavior.

  16. Experimental study of highly viscous impinging jets

    Energy Technology Data Exchange (ETDEWEB)

    Gomon, M. [Univ. of Texas, Austin, TX (United States). Dept. of Mechanical Engineering


    The objective of this research is to study the behavior of highly viscous gravity-driven jets filling a container. Matters of interest are the formation of voids in the fluid pool during the filling process and the unstable behavior of the fluid in the landing region which manifests itself as an oscillating motion. The working fluids used in this research are intended to simulate the flow behavior of molten glass. Qualitative and quantitative results are obtained in a parametric study. The fraction of voids present in the fluid pool after the filling of the container is measured for different parameter values of viscosity and mass flow rate. Likewise, frequencies of the oscillating jet are measured. Results are inconclusive with regard to a correlation between parameter settings and void fractions. As for frequencies, power law correlations are established.

  17. Theoretical and Experimental Studies in Reactive Scattering. (United States)


    containing He and the neutral beam formed, cleansed of ions by appropriate electrostatic deflection plates, is reionized in a second charge exchange...H3 (having D3h symmetry) which could therefore support bound states. The technique of neutralization and reionization of H’ in order to study H 3 was...technique has been used again recently by Gaillard and co-workers 7 . By placing an electric field between the neutralization and reionization gas cells they

  18. Research on Hygiene Based on Fieldwork and Experimental Studies. (United States)

    Yajima, Ichiro


    Several experimental studies on hygiene have recently been performed and fieldwork studies are also important and essential tools. However, the implementation of experimental studies is insufficient compared with that of fieldwork studies on hygiene. Here, we show our well-balanced implementation of both fieldwork and experimental studies of toxic-element-mediated diseases including skin cancer and hearing loss. Since the pollution of drinking well water by toxic elements induces various diseases including skin cancer, we performed both fieldwork and experimental studies to determine the levels of toxic elements and the mechanisms behind the development of toxic-element-related diseases and to develop a novel remediation system. Our fieldwork studies in several countries including Bangladesh, Vietnam and Malaysia demonstrated that drinking well water was polluted with high concentrations of several toxic elements including arsenic, barium, iron and manganese. Our experimental studies using the data from our fieldwork studies demonstrated that these toxic elements caused skin cancer and hearing loss. Further experimental studies resulted in the development of a novel remediation system that adsorbs toxic elements from polluted drinking water. A well-balanced implementation of both fieldwork and experimental studies is important for the prediction, prevention and therapy of toxic-element-mediated diseases.

  19. Overtone spectroscopy of benzene derivatives using thermal lensing (United States)

    Vipin Prasad, J.; Rai, S. B.; Thakur, S. N.


    The vibrational overtones of CH stretching oscillators are reported as observed by conventional IR spectroscopy and dual-beam thermal lensing spectroscopy for benzene, fluorobenzene, chlorobenzene, bromobenzene and benzonitrile in the liquid phase at room temperature. The stretching frequency ω e, the anharmonicity constant ω eχ e and the change in CH bond length on substitution in benzene have been determined for all these molecules under the local-mode approximation. Effects of substitution on the change in CH stretching frequency have been discussed in terms of the electronegativity of the substituents as well as the inductive part of the Hammett σ. Variation of thermal lensing signal with chopping frequency and laser power has also been studied.

  20. Anaerobic benzene oxidation via phenol in Geobacter metallireducens. (United States)

    Zhang, Tian; Tremblay, Pier-Luc; Chaurasia, Akhilesh Kumar; Smith, Jessica A; Bain, Timothy S; Lovley, Derek R


    Anaerobic activation of benzene is expected to represent a novel biochemistry of environmental significance. Therefore, benzene metabolism was investigated in Geobacter metallireducens, the only genetically tractable organism known to anaerobically degrade benzene. Trace amounts (Geobacter metallireducens anaerobically oxidizing benzene to carbon dioxide with the reduction of Fe(III). Phenol was not detected in cell-free controls or in Fe(II)- and benzene-containing cultures of Geobacter sulfurreducens, a Geobacter species that cannot metabolize benzene. The phenol produced in G. metallireducens cultures was labeled with (18)O during growth in H2(18)O, as expected for anaerobic conversion of benzene to phenol. Analysis of whole-genome gene expression patterns indicated that genes for phenol metabolism were upregulated during growth on benzene but that genes for benzoate or toluene metabolism were not, further suggesting that phenol was an intermediate in benzene metabolism. Deletion of the genes for PpsA or PpcB, subunits of two enzymes specifically required for the metabolism of phenol, removed the capacity for benzene metabolism. These results demonstrate that benzene hydroxylation to phenol is an alternative to carboxylation for anaerobic benzene activation and suggest that this may be an important metabolic route for benzene removal in petroleum-contaminated groundwaters, in which Geobacter species are considered to play an important role in anaerobic benzene degradation.

  1. Experimental study on a simplified crossflow turbine

    Directory of Open Access Journals (Sweden)

    Chiyembekezo S. Kaunda, Cuthbert Z. Kimambo, Torbjorn K. Nielsen


    Full Text Available The main aim of the study is to enhance the design of a Crossflow turbine, as an appropriate technology for small-scale power generation. This study evaluates the performance of a simplified Crossflow turbine at conditions other than the ‘best efficiency point’. It also explores the ‘reaction’ behavior of the Crossflow turbine as well as characterizes the torque transfer in the two stages of the turbine. The experiments were conducted on a physical simplified Crossflow turbine model using the test facilities in the Waterpower Laboratory at the Norwegian University of Science and Technology. The results show that the maximum turbine efficiency is 79%, achieved at a head of 5m and reduced speed of 13.4; making it a low speed turbine. This turbine efficiency compares well with some reported efficiency values. The result also show that the turbine is efficient when it operates with a degree of reaction and this is achieved at large valve openings; validating observations that the Crossflow turbine is not a pure impulse turbine. Performance evaluation outside the best efficiency point shows that the efficiency decreases with increase in head above the best efficiency head. The turbine efficiency is not sensitive to flow variations: except at a head of 3m, at all tested heads, 25% of the flow at best efficiency point still generates efficiency of above 50%. Torque characterization shows that the second stage plays a significant role in torque transfer, especially when at large valve openings. Therefore, design efforts must also look at how the flow inside the runner interior space can be controlled so that the jet enters the second stage with optimum flow angles. The use of strain gauge to characterize the torque produced using momentum principle as employed in this study presents an additional opportunity to analyze the trends in the torque transfer.

  2. Experimental study of a solar still (United States)

    Hassoun, Z. Sari; Aliane, K.; Berrezoug, H. I.


    This work concerns the study of a solar distiller. Particular attention is paid to the different operating characteristics such as: temperature, global and internal efficiency, performance and the performance factor during the distillation process. We have also established the overall heat balance in transition. A series of tests was carried out during the summer under the sea water to see the evolution of different parameters of the distiller. The daily output of solar still is 1.8litre / day. All the dissolved solids (TDS), conductivity and pH of the water were measured.

  3. Experimental Study of Fractal Image Compression Algorithm

    Directory of Open Access Journals (Sweden)

    Chetan R. Dudhagara


    Full Text Available Image compression applications have been increasing in recent years. Fractal compression is a lossy compression method for digital images, based on fractals. The method is best suited for textures and natural images, relying on the fact that parts of an image often resemble other parts of the same image. In this paper, a study on fractal-based image compression and fixed-size partitioning will be made, analyzed for performance and compared with a standard frequency domain based image compression standard, JPEG. Sample images will be used to perform compression and decompression. Performance metrics such as compression ratio, compression time and decompression time will be measured in JPEG cases. Also the phenomenon of resolution/scale independence will be studied and described with examples. Fractal algorithms convert these parts into mathematical data called "fractal codes" which are used to recreate the encoded image. Fractal encoding is a mathematical process used to encode bitmaps containing a real-world image as a set of mathematical data that describes the fractal properties of the image. Fractal encoding relies on the fact that all natural, and most artificial, objects contain redundant information in the form of similar, repeating patterns called fractals.

  4. Acrolein and embryogenesis: an experimental study

    Energy Technology Data Exchange (ETDEWEB)

    Chhibber, G.; Cilani, S.H.


    The effects of acrolein were studied on the chick embryos of 48 and 72 hr of incubation. Acrolein was dissolved in physiological saline and injected into the air sacs of the eggs at doses ranging from 0.001 to 0.1 mg per egg. The controls received and equal amount of saline only (0.1 ml per egg). All the embryos including controls were examined at Day 13. In all, 600 eggs were utilized for this investigation. At 48 hr incubation, the percentage survival ranged from 80 to 0 as the dosage of acrolein was increased. Embryonic mortality following 72 hr incubation did not increase significantly at any dose level. Gross malformations such as short and twisted limbs, everted viscera, microphthalmia, short and twisted neck, and hemorrhage over the body were observed. The frequency and the types of gross abnormalities did not vary much in the 48- or 72-hr-treated groups. The incidence of malformation in the controls was low. The results of this study indicates that acrolein is embryotoxic at higher doses and moderately teratogenic to chick embryogenesis.

  5. Parallel interactions at large horizontal displacement in pyridine-pyridine and benzene-pyridine dimers. (United States)

    Ninković, Dragan B; Andrić, Jelena M; Zarić, Snežana D


    A study of crystal structures from the Cambridge Structural Database (CSD) and DFT calculations reveals that parallel pyridine-pyridine and benzene-pyridine interactions at large horizontal displacements (offsets) can be important, similar to parallel benzene-benzene interactions. In the crystal structures from the CSD preferred parallel pyridine-pyridine interactions were observed at a large horizontal displacement (4.0-6.0 Å) and not at an offset of 1.5 Å with the lowest calculated energy. The calculated interaction energies for pyridine-pyridine and benzene-pyridine dimers at a large offset (4.5 Å) are about 2.2 and 2.1 kcal mol(-1), respectively. Substantial attraction at large offset values is a consequence of the balance between repulsion and dispersion. That is, dispersion at large offsets is reduced, however, repulsion is also reduced at large offsets, resulting in attractive interactions.

  6. Influence of temperature and humidity on the detection of benzene vapor by piezoelectric crystal sensor

    CERN Document Server

    Han, Chan-Hyon; Yun, Jong-Ho; Sin, Kye-Ryong


    The effects of temperature and humidity on the estimation of air pollution by benzene by using the piezoelectric crystal gas sensor were studied. Polyvinylchloride films were used as substrate for the immobilization of polymethylphenylsiloxane onto the electrode surface of the piezoelectric crystal. The sensing layer consisting of polymethylphenylsiloxane and polyvinylchloride was used for real-time monitoring of benzene, one of the atmospheric pollutants. According to the humidity from 35% to 75%, the upper limit of detection by this sensor was decreased and the response time and frequency recovery time for detecting benzene were long. On the other hand, as increasing the temperature, the response time and the frequency recovery time of the sensor were short, but its sensitivity got worse. The models for the correlation between the benzene concentration and temperature (or humidity) were presented.

  7. Benzaldehyde in cherry flavour as a precursor of benzene formation in beverages. (United States)

    Loch, Christine; Reusch, Helmut; Ruge, Ingrid; Godelmann, Rolf; Pflaum, Tabea; Kuballa, Thomas; Schumacher, Sandra; Lachenmeier, Dirk W


    During sampling and analysis of alcohol-free beverages for food control purposes, a comparably high contamination of benzene (up to 4.6μg/L) has been detected in cherry-flavoured products, even when they were not preserved using benzoic acid (which is a known precursor of benzene formation). There has been some speculation in the literature that formation may occur from benzaldehyde, which is contained in natural and artificial cherry flavours. In this study, model experiments were able to confirm that benzaldehyde does indeed degrade to benzene under heating conditions, and especially in the presence of ascorbic acid. Analysis of a large collective of authentic beverages from the market (n=170) further confirmed that benzene content is significantly correlated to the presence of benzaldehyde (r=0.61, pbenzaldehyde in combination with ascorbic acid should be avoided.


    Directory of Open Access Journals (Sweden)

    L. B. Brondani


    Full Text Available Abstract Extractive distillation processes with N-formylmorpholine (NFM are used industrially to separate benzene from six carbon non-aromatics. In the process studied in this work, the stream of interest consists of nearly 20 different hydrocarbons. A new set of NRTL parameters was correlated based on literature experimental data. Both vapor-liquid equilibrium as well as infinite dilution activity coefficient data were taken into account; missing parameters were estimated with the UNIFAC group contribution model. The extractive distillation process was simulated using ASPEN Plus®. Very good agreement with plant data was obtained. The influences of the main operational parameters, solvent to feed ratio and solvent temperature, were studied. Theoretical optimum operating values were obtained and can be implemented to improve the industrial process. Extreme static sensitivity with respect to reboiler heat was observed, indicating that this can be the source of instabilities.

  9. Patterns of power communication: an experimental study

    Directory of Open Access Journals (Sweden)

    Kali Prasad


    Full Text Available "Communication in one form or others is the basis of all social interaction. This paper deals with a particular aspect of communication namely, the effect of power and authority on the communication patterns that are set up between individuals. In such situation usually a power differential exists between the individuals as in the case of an employer and an employee, and this is responsible for setting up different attitudes in the mind of the people. The aim of the experiment described here is to study the reactions in individuals to expression of praise and hostility. The main finding is that those who are in power e.g. the employers are not so susceptible to praise as those who are subordinate to them. Also, a superior power person is less disturbed by hostile act of a subordinate than vice versa.

  10. Experimental techniques for cement hydration studies

    Directory of Open Access Journals (Sweden)

    Andreas Luttge


    Full Text Available Cement hydration kinetics is a complex problem of dissolution, nucleation and growth that is still not well understood, particularly in a quantitative way. While cement systems are unique in certain aspects they are also comparable to natural mineral systems. Therefore, geochemistry and particularly the study of mineral dissolution and growth may be able to provide insight and methods that can be utilized in cement hydration research. Here, we review mainly what is not known or what is currently used and applied in a problematic way. Examples are the typical Avrami approach, the application of Transition State Theory (TST to overall reaction kinetics and the problem of reactive surface area. Finally, we suggest an integrated approach that combines vertical scanning interferometry (VSI with other sophisticated analytical techniques such as atomic force microscopy (AFM and theoretical model calculations based on a stochastic treatment.

  11. Experimental study on phase perception in speech

    Institute of Scientific and Technical Information of China (English)

    BU Fanliang; CHEN Yanpu


    As the human ear is dull to the phase in speech, little attention has been paid tophase information in speech coding. In fact, the speech perceptual quality may be degeneratedif the phase distortion is very large. The perceptual effect of the STFT (Short time Fouriertransform) phase spectrum is studied by auditory subjective hearing tests. Three main con-clusions are (1) If the phase information is neglected completely, the subjective quality of thereconstructed speech may be very poor; (2) Whether the neglected phase is in low frequencyband or high frequency band, the difference from the original speech can be perceived by ear;(3) It is very difficult for the human ear to perceive the difference of speech quality betweenoriginal speech and reconstructed speech while the phase quantization step size is shorter thanπ/7.

  12. Experimental Studies of Top Quark Production

    CERN Document Server

    Wagner-Kuhr, Jeannine


    In this review article three promising aspects of top quark production are discussed: the charge asymmetry in top quark pair production, the search for resonant top quark pair production, and electroweak single top quark production. First, an overview of the theoretical predictions of top quark pair and single top quark production is given. Then, for each topic the general analysis strategy and improvements are exemplarily explained using selected analyses and are put into the context of the global status at the beginning of LHC Run II and progress in this field. The example analyses discussed in more detail in this article use data from the LHC experiment CMS and for the charge asymmetry studies also data from the Tevatron experiment CDF have been used.

  13. Experimental Study of Lunar and SNC Magmas (United States)

    Rutherford, Malcolm J.


    The research described in this progress report involved the study of petrological, geochemical, and volcanic processes that occur on the Moon and the SNC meteorite parent body, generally accepted to be Mars. The link between these studies is that they focus on two terrestrial-type parent bodies somewhat smaller than earth, and the fact that they focus on the types of magmas (magma compositions) present, the role of volatiles in magmatic processes, and on processes of magma evolution on these planets. We are also interested in how these processes and magma types varied over time.In earlier work on the A15 green and A17 orange lunar glasses, we discovered a variety of metal blebs. Some of these Fe-Ni metal blebs occur in the glass; others (in A17) were found in olivine phenocrysts that we find make up about 2 vol 96 of the orange glass magma. The importance of these metal spheres is that they fix the oxidation state of the parent magma during the eruption, and also indicate changes during the eruption . They also yield important information about the composition of the gas phase present, the gas that drove the lunar fire-fountaining. During the tenure of this grant, we have continued to work on the remaining questions regarding the origin and evolution of the gas phase in lunar basaltic magmas, what they indicate about the lunar interior, and how the gas affects volcanic eruptions. Work on Martian magmas petrogenesis questions during the tenure of this grant has resulted in advances in our methods of evaluating magmatic oxidation state variations in Mars and some new insights into the compositional variations that existed in the SNC magmas over time . Additionally, Minitti has continued to work on the problem of possible shock effects on the abundance and distribution of water in Mars minerals.

  14. Catalytic transformation of methyl benzenes over zeolite catalysts

    KAUST Repository

    Al-Khattaf, S.


    Catalytic transformation of three methyl benzenes (toluene, m-xylene, and 1,2,4-trimethyl benzene) has been investigated over ZSM-5, TNU-9, mordenite and SSZ-33 catalysts in a novel riser simulator at different operating conditions. Catalytic experiments were carried out in the temperature range of 300-400 °C to understand the transformation of these alkyl benzenes over large pore (mordenite and SSZ-33) in contrast to medium-pore (ZSM-5 and TNU-9) zeolite-based catalysts. The effect of reaction conditions on the isomerization to disproportionation product ratio, distribution of trimethylbenzene (TMB) isomers, and p-xylene/o-xylene ratios are reported. The sequence of reactivity of the three alkyl benzenes depends upon the pore structure of zeolites. The zeolite structure controls primarily the diffusion of reactants and products while the acidity of these zeolites is of a secondary importance. In the case of medium pore zeolites, the order of conversion was m-xylene > 1,2,4-TMB > toluene. Over large pore zeolites the order of reactivity was 1,2,4-TMB > m-xylene > toluene for SSZ-33 catalyst, and m-xylene ∼ 1,2,4-TMB > toluene over mordenite. Significant effect of pore size between ZSM-5 and TNU-9 was observed; although TNU-9 is also 3D 10-ring channel system, its slightly larger pores compared with ZSM-5 provide sufficient reaction space to behave like large-pore zeolites in transformation of aromatic hydrocarbons. We have also carried out kinetic studies for these reactions and activation energies for all three reactants over all zeolite catalysts under study have been calculated. © 2011 Elsevier B.V.

  15. LED Irradiation of a Photocatalyst for Benzene, Toluene, Ethyl Benzene,and Xylene Decomposition%LED Irradiation of a Photocatalyst for Benzene,Toluene,Ethyl Benzene,and Xylene Decomposition

    Institute of Scientific and Technical Information of China (English)

    JO Wan-Kuen; KANG Hyun-Jung


    Studies on the use of gas phase applications of light emitting diodes (LEDs) in photocatalysis are scarce although their photocatalytic decomposition kinetics of environmental pollutants are likely different from those in aqueous solutions.The present study evaluated the use of chips of visible light LEDs to irradiate nitrogen doped titania (N-TiO2) prepared by hydrolysis to decompose gaseous benzene,toluene,ethyl benzene,m-xylene,p-xylene,and o-xylene.Photocatalysts calcined at different temperatures were characterized by various analytical instruments.The degradation efficiency of benzene was close to zero for all conditions.For the other compounds,a conventional 8 W daylight lamp/N-TiO2 unit gave a higher photocatalytic degradation efficiency as compared with that of visible-LED/N-TiO2 units.However,the ratios of degradation efficiency to electric power consumption were higher for the photocatalytic units that used two types of visible-LED lamps (blue and white LEDs).The highest degradation efficiency was observed with the use of a calcination temperature of 350 ℃.The average degradation efficiencies for toluene,ethyl benzene,m-xylene,p-xylene,and o-xylene were 35%,68%,94%,and 93%,respectively.The use of blue-and white-LEDs,high light intensity,and low initial concentrations gave high photocatalytic activities for the photocatalytic units using visible-LEDs.The morphological and optical properties of the photocatalysts were correlated to explain the dependence of photocatalytic activity on calcination temperature.The results suggest that visible-LEDs are energy efficient light source for photocatalytic gas phase applications,but the activity depends on the operational conditions.

  16. Investigation on minimum ignition energy of mixtures of α-pinene-benzene/air. (United States)

    Coudour, B; Chetehouna, K; Rudz, S; Gillard, P; Garo, J P


    Minimum ignition energies (MIE) of α-pinene-benzene/air mixtures at a given temperature for different equivalence ratios and fuel proportions are experimented in this paper. We used a cylindrical chamber of combustion using a nanosecond pulse at 1,064 nm from a Q-switched Nd:YAG laser. Laser-induced spark ignitions were studied for two molar proportions of α-pinene/benzene mixtures, respectively 20-80% and 50-50%. The effect of the equivalence ratio (Φ) has been investigated for 0.7, 0.9, 1.1 and 1.5 and ignition of fuel/air mixtures has been experimented for two different incident laser energies: 25 and 33 mJ. This study aims at observing the influence of different α-pinene/benzene proportions on the flammability of the mixture to have further knowledge of the potential of biogenic volatile organic compounds (BVOCs) and smoke mixtures to influence forest fires, especially in the case of the accelerating forest fire phenomenon (AFF). Results of ignition probability and energy absorption are based on 400 laser shots for each studied fuel proportions. MIE results as functions of equivalence ratio compared to data of pure α-pinene and pure benzene demonstrate that the presence of benzene in α-pinene-air mixture tends to increase ignition probability and reduce MIE without depending strongly on the α-pinene/benzene proportion.


    Directory of Open Access Journals (Sweden)

    Igor WACHTER


    Full Text Available The aim of this scientific paper is an analysis of the minimum ignition temperature of dust layer and the minimum ignition temperatures of dust clouds. It could be used to identify the threats in industrial production and civil engineering, on which a layer of combustible dust could occure. Research was performed on spent coffee grounds. Tests were performed according to EN 50281-2-1:2002 Methods for determining the minimum ignition temperatures of dust (Method A. Objective of method A is to determine the minimum temperature at which ignition or decomposition of dust occurs during thermal straining on a hot plate at a constant temperature. The highest minimum smouldering and carbonating temperature of spent coffee grounds for 5 mm high layer was determined at the interval from 280 °C to 310 °C during 600 seconds. Method B is used to determine the minimum ignition temperature of a dust cloud. Minimum ignition temperature of studied dust was determined to 470 °C (air pressure – 50 kPa, sample weight 0.3 g.

  18. Markets and morals: an experimental survey study.

    Directory of Open Access Journals (Sweden)

    Julio J Elias

    Full Text Available Most societies prohibit some market transactions based on moral concerns, even when the exchanges would benefit the parties involved and would not create negative externalities. A prominent example is given by payments for human organs for transplantation, banned virtually everywhere despite long waiting lists and many deaths of patients who cannot find a donor. Recent research, however, has shown that individuals significantly increase their stated support for a regulated market for human organs when provided with information about the organ shortage and the potential beneficial effects a price mechanism. In this study we focused on payments for human organs and on another "repugnant" transaction, indoor prostitution, to address two questions: (A Does providing general information on the welfare properties of prices and markets modify attitudes toward repugnant trades? (B Does additional knowledge on the benefits of a price mechanism in a specific context affect attitudes toward price-based transactions in another context? By answering these questions, we can assess whether eliciting a market-oriented approach may lead to a relaxation of moral opposition to markets, and whether there is a cross-effect of information, in particular for morally controversial activities that, although different, share a reference to the "commercialization" of the human body. Relying on an online survey experiment with 5,324 U.S. residents, we found no effect of general information about market efficiency, consistent with morally controversial markets being accepted only when they are seen as a solution to a specific problem. We also found some cross-effects of information about a transaction on the acceptance of the other; however, the responses were mediated by the gender and (to a lesser extent religiosity of the respondent--in particular, women exposed to information about legalizing prostitution reduced their stated support for regulated organ payments. We

  19. Markets and morals: an experimental survey study. (United States)

    Elias, Julio J; Lacetera, Nicola; Macis, Mario


    Most societies prohibit some market transactions based on moral concerns, even when the exchanges would benefit the parties involved and would not create negative externalities. A prominent example is given by payments for human organs for transplantation, banned virtually everywhere despite long waiting lists and many deaths of patients who cannot find a donor. Recent research, however, has shown that individuals significantly increase their stated support for a regulated market for human organs when provided with information about the organ shortage and the potential beneficial effects a price mechanism. In this study we focused on payments for human organs and on another "repugnant" transaction, indoor prostitution, to address two questions: (A) Does providing general information on the welfare properties of prices and markets modify attitudes toward repugnant trades? (B) Does additional knowledge on the benefits of a price mechanism in a specific context affect attitudes toward price-based transactions in another context? By answering these questions, we can assess whether eliciting a market-oriented approach may lead to a relaxation of moral opposition to markets, and whether there is a cross-effect of information, in particular for morally controversial activities that, although different, share a reference to the "commercialization" of the human body. Relying on an online survey experiment with 5,324 U.S. residents, we found no effect of general information about market efficiency, consistent with morally controversial markets being accepted only when they are seen as a solution to a specific problem. We also found some cross-effects of information about a transaction on the acceptance of the other; however, the responses were mediated by the gender and (to a lesser extent) religiosity of the respondent--in particular, women exposed to information about legalizing prostitution reduced their stated support for regulated organ payments. We relate these

  20. Markets and Morals: An Experimental Survey Study (United States)

    Elias, Julio J.; Lacetera, Nicola; Macis, Mario


    Most societies prohibit some market transactions based on moral concerns, even when the exchanges would benefit the parties involved and would not create negative externalities. A prominent example is given by payments for human organs for transplantation, banned virtually everywhere despite long waiting lists and many deaths of patients who cannot find a donor. Recent research, however, has shown that individuals significantly increase their stated support for a regulated market for human organs when provided with information about the organ shortage and the potential beneficial effects a price mechanism. In this study we focused on payments for human organs and on another “repugnant” transaction, indoor prostitution, to address two questions: (A) Does providing general information on the welfare properties of prices and markets modify attitudes toward repugnant trades? (B) Does additional knowledge on the benefits of a price mechanism in a specific context affect attitudes toward price-based transactions in another context? By answering these questions, we can assess whether eliciting a market-oriented approach may lead to a relaxation of moral opposition to markets, and whether there is a cross-effect of information, in particular for morally controversial activities that, although different, share a reference to the “commercialization” of the human body. Relying on an online survey experiment with 5,324 U.S. residents, we found no effect of general information about market efficiency, consistent with morally controversial markets being accepted only when they are seen as a solution to a specific problem. We also found some cross-effects of information about a transaction on the acceptance of the other; however, the responses were mediated by the gender and (to a lesser extent) religiosity of the respondent—in particular, women exposed to information about legalizing prostitution reduced their stated support for regulated organ payments. We relate

  1. Theoretical and Experimental Studies in Accelerator Physics

    Energy Technology Data Exchange (ETDEWEB)

    Rosenzweig, James [Univ. of California, Los Angeles, CA (United States). Dept. of Physics and Astronomy


    . We note also that PBPL graduates remain as close elaborators for the program after leaving UCLA. The UCLA PBPL program is a foremost developer of on-campus facilities, such as the Neptune and Pegasus Laboratories, providing a uniquely strong environment for student-based research. In addition, the PBPL is a strong user of off-campus national lab facilities, such as SLAC FACET and NLCTA, and the BNL ATF. UCLA has also vigorously participated in the development of these facilities. The dual emphases on off- and on-campus opportunities permit the PBPL to address in an agile way a wide selection of cutting-edge research topics. The topics embraced by this proposal illustrate this program aspect well. These include: GV/m dielectric wakefield acceleration/coherent Cerenkov radiation experiments at FACET (E-201) and the ATF; synergistic laser-excited dielectric accelerator and light source development; plasma wakefield (PWFA) experiments on “Trojan horse” ionization injection (FACET E-210), quasi-nonlinear PWFA at BNL and the production at Neptune high transformer ratio plasma wakes; the inauguration of a new type of RF photoinjector termed “hybrid” at UCLA, and application to PWFA; space-charge dominated beam and cathode/near cathode physics; the study of advanced IFEL systems, for very high energy gain and utilization of novel OAM modes; the physcis of inverse Compton scattering (ICS), with applications to e+ production and γγ colliders; electron diffraction; and advanced beam diagnostics using coherent imaging techniques. These subjects are addressed under the leadership of PBPL director Prof. James Rosenzweig in Task A, and Prof. Pietro Musumeci in Task J, which was initiated following his OHEP Outstanding Junior Investigator award.

  2. Injury Based on Its Study in Experimental Models

    Directory of Open Access Journals (Sweden)

    M. Mendes-Braz


    Full Text Available The present review focuses on the numerous experimental models used to study the complexity of hepatic ischemia/reperfusion (I/R injury. Although experimental models of hepatic I/R injury represent a compromise between the clinical reality and experimental simplification, the clinical transfer of experimental results is problematic because of anatomical and physiological differences and the inevitable simplification of experimental work. In this review, the strengths and limitations of the various models of hepatic I/R are discussed. Several strategies to protect the liver from I/R injury have been developed in animal models and, some of these, might find their way into clinical practice. We also attempt to highlight the fact that the mechanisms responsible for hepatic I/R injury depend on the experimental model used, and therefore the therapeutic strategies also differ according to the model used. Thus, the choice of model must therefore be adapted to the clinical question being answered.

  3. Differentiation of HL-60 promyelocytes to granulocytes induced via the activation of protein kinase-C by benzene

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, C.; O' Connor, A.; Kalf, G. (Rutgers-the State Univ., Piscataway, NJ (United States) Thomas Jefferson Univ., Philadelphia, PA (United States))


    Benzene is a hematotoxin which affects the development of bone marrow progenitor cells and a leukemogen which causes acute myelogenous leukemia. The authors studied the effect of benzene on the differentiation of progenitors of the myeloid lineage, using HL-60 promyelocytic leukemia cells which can be induced to differentiate to granulocytes via the activation of protein kinase-C (PKC) by DMSO and retinoic acid. Exposure of HL-60 cells to 5 mM benzene for 5 min. results in the activation of PKC as measured by an increases in the phosphorylation of cellular proteins in a whole cell assay including proteins pp17 and pp27 reported by Feuerstein and Cooper to be involved in HL-60 cell differentiation. The increase in protein phosphorylation observed with benzene was equally as great as that observed with 100 ng/mL PMA, used as a control. Under the same conditions, benzene induces differentiation of the promyelocytes into granulocytes as measured by the acquisition of superoxide production and granulocyte morphology. Preincubation with 40 {mu}M sphinganine, a PKC inhibitor, prevents the benzene-induced increase in cellular protein phosphorylation and the differentiation to granulocytes. These results indicate that benzene, by activation of PKC, can affect myeloid differentiation which may play a role in the ability of benzene to cause acute myelogenous leukemia.

  4. Comparative Analysis of Experiment Treating Benzene and CEES by Pulse Corona Plasma

    Institute of Scientific and Technical Information of China (English)

    Yan Xuefeng; Hu Zhen


    Based on an experiment treating benzene and 2-chloroethyl ethyl sulfide ( CEES )by pulse corona induced-plasma, the similarities and differences found in the experimental data and analytical results are analyzed in a comparative manner in this paper. The theory applied is also discussed.

  5. Differences in the sublimation energy of benzene and hexahalogenbenzenes are caused by dispersion energy. (United States)

    Trnka, Jakub; Sedlak, Robert; Kolář, Michal; Hobza, Pavel


    The crystals of benzene and hexahalogenbenzenes have been studied by means of the density functional theory augmented by an empirical dispersion correction term as well as by the symmetry-adapted perturbation theory. In order to elucidate the nature of noncovalent binding, pairwise interactions have been investigated. It has been demonstrated that the structures of dimers with the highest stabilization energy differ notably along the crystals. It has been shown that the differences in the experimental sublimation energies might be attributed to the dispersion interaction. To our surprise, the dihalogen bonding observed in the hexachloro- and hexabromobenzenes plays a rather minor role in structure stabilization because it is energetically comparable with the other binding motifs. However, the dihalogen bond is by far the most frequent binding motif in hexachloro- and hexabromobenzenes.

  6. Synthesis of highly selective zeolite topology molecular sieve for adsorption of benzene gas (United States)

    Wei, Lin; Chen, Yunlin; Zhang, Baoping; Zu, Zhinan


    Shangdong fly ash (SFA), Fangshan fly ash (FFA) and Heilongjiang fly ash (HFA) were selected as the raw materials to be used for synthesis of highly selective zeolite topology molecular sieve. Twice foaming method was studied in terms of synthetic zeolite. The experimental products were characterized by means of X-ray fluorescence (XRF), scanning electron microscope (SEM), X-ray diffraction (XRD), and automated surface area & pore size analyser. The results indicated that 10 M NaOH was chosen as modification experiment condition to process SFA. Crystallization temperature and time were 140 °C and 8 h, respectively. Zeolite topology molecular sieve was prepared with Si/Al molar ratio of 7.9, and its adsorption ratio of benzene gas was up to 66.51%.

  7. Sampling of benzene in tar matrices from biomass gasification using two different solid-phase sorbents. (United States)

    Osipovs, Sergejs


    Biomass tar mainly consists of stable aromatic compounds such as benzene and polyaromatic hydrocarbons, benzene being the biggest tar component in real biomass gasification gas. For the analysis of individual tar compounds, the solid-phase adsorption method was chosen. According to this method, tar samples are collected on a column with an amino-phase sorbent. With a high benzene concentration in biomass tar, some of the benzene will not be collected on the amino-phase sorbent. To get over this situation, we have installed another column with activated charcoal which is intended for collection of volatile organic compounds, including benzene, after the column with the amino-phase sorbent. The study of maximal adsorption amounts of various compounds on both adsorbents while testing different sampling volumes led to the conclusion that benzene is a limiting compound. The research proved that the use of two sorbents (500 mg + 100 mg) connected in series allows for assessment of tar in synthesis gas with a tar concentration up to 30-40 g m(-3), which corresponds to the requirements of most gasifiers.

  8. Modifications of benzene myelotoxicity and metabolism by phenobarbital, SKF-252A and 3-methylcholanthrene

    Energy Technology Data Exchange (ETDEWEB)

    Gill, D.P.; Kempen, R.R.; Nash, J.B.; Ellis, S.


    It has recently been suggested that the primary myelotoxic species generated from benzene is not produced directly from the parent compound, but from phenol or an even later metabolite. Several compounds that alter the activities of microsomal oxidative and conjugating enzymes were studied for their effects on benzene's myelotoxicity and metabolism. Phenobarbital (PB) protected animals from leucopnia and increased both to total amount of phenol as well as the amount of unconjugated phenol excreted in the urine. SKF-525A had no effect on the leucopenia, whereas it reduced the conversion of benzene to phenol without changing the excretion of unconjugated phenol. 3-Methylcholanthrene also did not prevent the leucopenia, but it did increase the conversion of benzene to phenol and the amount of unconjugated phenol excreted during the first days of the experiment. These data indicate that the early phases of benzene's metabolism may be modulated by the drug pretreatments employed, but myelotoxicity was abated only by PB. We conclude that the marrow effect of benzene is due to a metabolic product other than phenol and, furthermore that the formation of this toxic principle is not strictly dependent on the rate of phenol production.

  9. RPBE-vdW Description of Benzene Adsorption on Au(111)

    DEFF Research Database (Denmark)

    Pedersen, Jess Wellendorff; Kelkkanen, Kari André; Mortensen, Jens Jørgen


    Density functional theory has become a popular methodology for the analysis of molecular adsorption on surfaces. Despite this popularity, there exist adsorption systems for which commonly used exchange-correlation functionals fail miserably. Particularly those systems where binding is due to van...... der Waals interactions. The adsorption of benzene on Au(111) is an often mentioned such system where standard density functionals predict a very weak adsorption or even a repulsion, whereas a significant adsorption is observed experimentally. We show that a considerable improvement in the description...... of the adsorption of benzene on Au(111) is obtained when using the so-called RPBE-vdW functional....

  10. A study and industrial experimental test of atmospheric oil distillation with a high total light oil product yield

    Energy Technology Data Exchange (ETDEWEB)

    Kreimer, M.L.; Fedotova, L.V.; Gabdrakhmanov, F.G.; Khakimov, F.A.; Rakhimov, M.G.; Taigin, V.I.; Taimolkin, N.M.


    To determine the maximum possible total light oil product yield from the potential yield in atmospheric oil distillation and the conditions necessary for this, studies were conducted on the distillation processes and the rectification of two commercial oils (Western Siberian and high sulfur) at the Bashkir Scientific Research Institute on Petroleum Processing by a mathematical computer simulation. Three basic variants for operating the primary oil distilling assemblies, simultaneously yielding benzene and diesel summer fuel; benzene; kerosene and diesel summer fuel; benzene, diesel winter and summer fuel were examined. The quality of the products obtained from oil was also evaluated by analyzing such commercial properties as the fractional composition, the kinetic viscosity, the flashpoint and solidification temperature, density, etc. The sulfur concentration was not considered since in practice, all distillates underwent hydropurification.

  11. Study on Benzene Emissions of Unleaded Gasoline in Constant Volume Combustion Bomb%无铅汽油在定容燃烧过程中苯排放的试验研究

    Institute of Scientific and Technical Information of China (English)

    李西秦; 黎苏; 刘冰


    Using unleaded gasoline widely in vehicles increases the emission of harmful benzene. In order to know the formative rules of benzene in gasoline combustion process, the 93# gasoline, base stock and appropriate additives are chosen as the test fuel. A series of tests are carried out in the constant volume combustion bomb. The emission of benzene is measured by a gas phase chromatography. The test results show that the benzene in combustion products comes from the incomplete combustion fuel. The free radicals out of cracking fuel may also become benzene in combustion process. Adding ethanol in fuels does not necessarily increase the emission of benzene.%无铅汽油的广泛使用,使得汽车排放物中有害物质苯的数量有所增加.为了解汽油燃烧过程中苯的生成规律,选用93#汽油、基础油和适当比例的添加剂为试验燃料,在定容燃烧弹上进行了一系列试验研究,利用气相色谱仪分析得到苯的排放量.试验结果表明,燃烧产物中的苯源于未完全燃烧的燃油,燃烧过程中裂解出的小分子自由基也会形成苯,在燃料中添加乙醇后,苯的排放量并不一定增加.

  12. Novel three-stage kinetic model for aqueous benzene adsorption on activated carbon. (United States)

    Choi, Jae-Woo; Choi, Nag-Choul; Lee, Soon-Jae; Kim, Dong-Ju


    We propose a novel kinetic model for adsorption of aqueous benzene onto both granular activated carbon (GAC) and powdered activated carbon (PAC). The model is based on mass conservation of benzene coupled with three-stage adsorption: (1) the first portion for an instantaneous stage or external surface adsorption, (2) the second portion for a gradual stage with rate-limiting intraparticle diffusion, and (3) the third portion for a constant stage in which the aqueous phase no longer interacts with activated carbon. An analytical solution of the kinetic model was validated with the kinetic data obtained from aqueous benzene adsorption onto GAC and PAC in batch experiments with two different solution concentrations (C(0)=300 mg L(-1), 600 mg L(-1)). Experimental results revealed that benzene adsorption for the two concentrations followed three distinct stages for PAC but two stages for GAC. The analytical solution could successfully describe the kinetic adsorption of aqueous benzene in the batch reaction system, showing a fast instantaneous adsorption followed by a slow rate-limiting adsorption and a final long constant adsorption. Use of the two-stage model gave incorrect values of adsorption coefficients in the analytical solution due to inability to describe the third stage.

  13. Experimental Study on the Langlee Wave Energy Converter

    DEFF Research Database (Denmark)

    Lavelle, John; Kofoed, Jens Peter

    This report concerns the experimental study of the 1:20 scale model of the Langlee Wave Energy Converter (WEC) carried out at Aalborg University’s wave basin during the summer of 2010.......This report concerns the experimental study of the 1:20 scale model of the Langlee Wave Energy Converter (WEC) carried out at Aalborg University’s wave basin during the summer of 2010....

  14. 苯或甲苯萃取己内酰胺和甲基己内酰胺分配系数的测定和预测%Distribution Coefficient of Caprolactam and Methyl Caprolactam Using Benzene or Toluene as Extractants: Experiments and Prediction

    Institute of Scientific and Technical Information of China (English)

    龚行楚; 吕阳成; 骆广生


    To get high purity caprolactam is a challenging task in the chemical fiber industry. To date, reports on the prediction of the distribution of caprolactam and its derivative chemicals have been few. In this study, the extraction of caprolactam with toluene as the extractant and N-methyl caprolactam with benzene and toluene as the extractants has been carried out. By defining new UNIFAC groups and calibrating related interaction parameters, a UNIFAC method was introduced to predict the equilibrium concentration of caprolactam and methyl caprolactam in toluene or benzene extraction processes. The calculated results fit very well with the experimental data. Using the UNIFAC model, the selectivity of extractants can be predicted.

  15. Benzene exposure on a crude oil production vessel

    Energy Technology Data Exchange (ETDEWEB)

    Kirkeleit, J; Riise, T.; Bratveit, M.; Moen, B.E. [University of Bergen (Norway). Dept. of Public Health and Primary Health Care


    Objectives: The aim was to describe the personal exposure to benzene on a typical crude oil production vessel and to identify factors influencing the exposure level. Methods: The study population included process operators, deck workers, mechanics and contractors on a production vessel in the Norwegian sector of the North Sea. The personal exposure to benzene during ordinary activity, during a short shutdown and during tank work was monitored using organic vapour passive dosimeter badges (3MTM3500). Information on the tasks performed on the day of sampling was recorded. Exposure was assessed by grouping the measurements according to job category, mode of operation and the tasks performed on the sampling day. Univariate analysis of variance was used to test the differences between the groups. Results: Forty-two workers participated in the exposure assessment, comprising a total of 139 measurements. The arithmetic and geometric mean of benzene exposure for all measurements was 0.43 and 0.02 p.p.m., respectively. Twenty-five measurements (18%) were below the limit of detection (0.001 p.p.m.), while ten samples (7%) exceeded the occupational exposure limit of 0.6 p.p.m. The geometric mean exposure was 0.004 p.p.m. (95% CI 0.003-0.006) during ordinary activity, 0.01 p.p.m. (95% CI 0.005-0.02) during shutdown and 0.28 p.p.m. (95% CI 0.16-0.49) during tank work. Workers performing annual cleaning and maintenance of tanks containing crude oil or residues of crude oil had higher levels of exposure than workers performing other tasks, including work near open hydrocarbon-transport systems (all P < 0.001). However, because of the mandatory use of respirators, the actual personal benzene exposure was lower. The job categories explained only 5% of the variance in exposure, whereas grouping by mode of operation explained 54% of the variance and grouping by task 68%. Conclusion: The results show that, although benzene exposure during ordinary and high activity seems to be low in

  16. Contrastive Analysis of the Raman Spectra of Polychlorinated Benzene: Hexachlorobenzene and Benzene

    Directory of Open Access Journals (Sweden)

    Zhengjun Zhang


    Full Text Available Detection of persistent pollutants such as polychlorinated benzene in environment in trace amounts is challenging, but important. It is more difficult to distinguish homologues and isomers of organic pollutantd when present in trace amounts because of their similar physical and chemical properties. In this work we simulate the Raman spectra of hexachlorobenzene and benzene, and figure out the vibration mode of each main peak. The effect on the Raman spectrum of changing substituents from H to Cl is analyzed to reveal the relations between the Raman spectra of homologues and isomers of polychlorinated benzene, which should be helpful for distinguishing one kind of polychlorinated benzene from its homologues and isomers by surface enhanced Raman scattering.

  17. PDMS渗透蒸发膜分离稀水溶液中苯的模型研究%Modeling of Pervaporation Separation Benzene from Dilute Aqueous Solutions Through Polydimethylsiloxane Membranes

    Institute of Scientific and Technical Information of China (English)

    彭福兵; 姜忠义


    A modified solution-diffusion model was established based on Flory-Huggins thermodynamic theory and Fujita's free volume theory. This model was used for description of the mass transfer of removal benzene from dilute aqueous solutions through polydimethylsiloxane (PDMS) membranes. The effect of component concentration on the interaction parameter between components, that of the polymer membrane on the selectivity to benzene, and that of feed concentration and temperature on the permeation flux and separation factor of benzene/water through PDMS membranes were investigated. Calculated pervaporation fluxes of benzene and water were compared with the experimental results and were in good agreement with the experimental data.

  18. Adolescents' prosocial responses to ostracism: an experimental study. (United States)

    Coyne, Sarah M; Gundersen, Nicola; Nelson, David A; Stockdale, Laura


    Ostracism can lead to strong behavioral responses, including diminished prosocial behavior. To date, experimental research examining this effect has only been conducted with adults. The current study consisted of 40 adolescents, half of whom were experimentally ostracized using the Cyberball paradigm. Participants' subsequent levels of pronounced prosocial behavior were measured, and personality traits were examined as possible moderators in participant behavioral responses. Results revealed that, compared to controls, ostracized adolescents showed less prosocial behavior, and this was moderated by having an "open" personality.

  19. Identification of 6-hydroxy-trans,trans-2,4-hexadienoic acid, a novel ring-opened urinary metabolite of benzene

    Energy Technology Data Exchange (ETDEWEB)

    Kline, S.A.; Robertson, J.F.; Grotz, V.L.; Goldstein, B.D.; Witz, G. (Robert Wood Johnson Medical School, Piscataway, NJ (United States) Environmental and Occupational Health Sciences Institute, Piscataway, NJ (United States))


    The authors have studied the in vivo metabolism of benzene in mice to ring-opened compounds excreted in urine. Male CD-1 mice were treated intraperitoneally with benzene (110-440 mg/kg), [[sup 14]C] benzene (220 mg/kg) or trans,trans-muconaldehyde (MUC; 4 mg/kg), a microsomal, hematotoxic metabolite of benzene. Urine, collected over 24 hr, was extracted and analyzed by HPLC with a diode-array detector and by scintillation counting. In addition to trans,trans-muconic acid, previously the only known ring-opened urinary benzene metabolite, a new metabolite, 6-hydroxy-trans,trans-2,4-hexadienoic acid, was detected in urine of mice treated with either benzene or MUC. The authors identified the new metabolite based on coelution of metabolites and UV spectral comparison with authentic standards in unmethylated and methylated urine extracts. Results presented here are consistent with the intermediacy of the ring-opened metabolites.

  20. Characterization of changes in gene expression and biochemical pathways at low levels of benzene exposure.

    Directory of Open Access Journals (Sweden)

    Reuben Thomas

    Full Text Available Benzene, a ubiquitous environmental pollutant, causes acute myeloid leukemia (AML. Recently, through transcriptome profiling of peripheral blood mononuclear cells (PBMC, we reported dose-dependent effects of benzene exposure on gene expression and biochemical pathways in 83 workers exposed across four airborne concentration ranges (from 10 ppm compared with 42 subjects with non-workplace ambient exposure levels. Here, we further characterize these dose-dependent effects with continuous benzene exposure in all 125 study subjects. We estimated air benzene exposure levels in the 42 environmentally-exposed subjects from their unmetabolized urinary benzene levels. We used a novel non-parametric, data-adaptive model selection method to estimate the change with dose in the expression of each gene. We describe non-parametric approaches to model pathway responses and used these to estimate the dose responses of the AML pathway and 4 other pathways of interest. The response patterns of majority of genes as captured by mean estimates of the first and second principal components of the dose-response for the five pathways and the profiles of 6 AML pathway response-representative genes (identified by clustering exhibited similar apparent supra-linear responses. Responses at or below 0.1 ppm benzene were observed for altered expression of AML pathway genes and CYP2E1. Together, these data show that benzene alters disease-relevant pathways and genes in a dose-dependent manner, with effects apparent at doses as low as 100 ppb in air. Studies with extensive exposure assessment of subjects exposed in the low-dose range between 10 ppb and 1 ppm are needed to confirm these findings.

  1. Assessment of Benzene Exposures in the Working Environment at Gasoline Stations

    Directory of Open Access Journals (Sweden)

    Sunisa Chaiklieng


    Full Text Available This study aimed to investigate benzene exposure in the working environment of workers at gasoline stations. Ambient air (n=20 and inhaled air samples (n=101 of benzene were collected in the city of Khon Kaen, Thailand and analyzed with gas chromatography (GC-FID. Data records were also kept of the amounts of various petroleum products sold. The results of inhaled air benzene indicated the range concentration from 0.03 ppb to 65.71 ppb and showed significant differences between concentrations of each zone (p<0.05. The highest mean concentration was found in suburban stations (35.55 ppb, followed by urban stations (18.19 ppb, and rural stations (2.52 ppb. The highest mean concentration of ambient air was found in urban stations (45.55 ppb. Regarding different job functions, the benzene concentration of fueling workers in the inhalation zone (27.29 ppb was significantly higher than that of cashiers (0.56 ppb. The amounts of petroleum products with high benzene content sold were relatively consistent with inhaled benzene concentration, indicated by the significant differences between suburban and rural zones (p<0.05. In conclusion, this study found the inhaled air benzene concentration ranged 0.03 to 65.71 ppb depending on locations and job functions of workers. Therefore, workers should be protected of adversely affected health from long-term exposure by training on safe working practice and awareness of the different risks associated with their job functions, locations of stations and daily amounts of petroleum products sold.

  2. Benzene and lead exposure assessment among occupational bus drivers in Bangkok traffic

    Institute of Scientific and Technical Information of China (English)



    Four environmental and biological monitoring sites were strategically established to evaluate benzene and lead exposure assessment at various traffic zones of Bangkok Metropolitan Region(BMR). Biological measurement of 48 non air-conditioned, male bus drivers was carried to study the relationship between individual exposure levels and exposure biomarkers. The study group was further subdivided into four age groups( 16-25, 26-35, 36-45 and 46-55 years old) to monitor the age-related exposure effects. A total of 12unexposed persons were deliberately chosen as the control group. Measurement of unmetobolized benzene in blood and analysis of urinary tt-Muconic acid urine and urinary creatinine are recommended as biomarkers of benzene exposure. Measurement of lead in blood and urine is also recommended for the biological monitoring of lead exposure.During the monitoring period, benzene and lead levels at Yaowarat Road was C6H6: 42.46 + 3.88 μg/m3 , Pb: 0.29 + 0.03 μg/m3 and decreased to C6 H6: 33.5 ± 1.35 μg/m3 , Pb: O. 13 + 0.01 μg/m3 at Phahonyothin Road. Significant difference was established between the nonsmoking exposed group and nonsmoking control group for blood benzene concentrations ( P < 0.001, two-tailed, Mann-Whiteney U test). Strong correlations were also found between trans-trans-Muconic acid concentrations in post shift samples and atmospheric benzene concentrations. Similarly, good correlation between all of biomarkers and lead level in air is established from automobile emissions.The analysis revealed that among the occupational population in the urban sites, the driver groups were found to have the highest risk of benzene and lead exposures derived from automobile emission.

  3. Research designs for experimental single-case studies

    Directory of Open Access Journals (Sweden)

    Ralf Spieß


    Full Text Available This overview describes the most important designs for single case experimental studies, which are ABAB-design, multiple baseline design, alternating treatments design and changing criterion design. The logic of experimental control in single case studies is explained and it is described, how these different designs are able to provide internal validity and enable causal interpretations of intervention outcome. An important precondition of valid interpretation is objective and reliable data assessment. Data evaluation by visual inspection is explained and several methods of statistical data analysis are discussed. To establish generability across persons, situations, and settings, the importance of replication studies is highlighted.

  4. Experimental systems for studying Plasmodium/HIV coinfection. (United States)

    Frischknecht, Friedrich; Fackler, Oliver T


    Coinfections with Human Immunodeficiency Virus (HIV) and Plasmodium, the causative agents of AIDS and malaria, respectively, are frequent and their comorbidity especially in sub-Saharan Africa is high. While clinical studies suggest an influence of the two pathogens on the outcome of the respective infections, experimental studies on the molecular and immunological impact of coinfections are rare. This reflects the limited availability of suitable model systems that reproduce key properties of both pathologies. Here, we discuss key aspects of coinfection with a focus on currently established experimental systems, their limitations for coinfection studies and potential strategies for their improvement.

  5. Co-evolution of conventions and networks : an experimental study

    NARCIS (Netherlands)

    Corten, R.; Buskens, V.W.


    We study the emergence of conventions in dynamic networks experimentally. Conventions are modeled in terms of coordination games in which actors can choose both their behavior and their interaction partners. We study how macro-level outcomes of the process in terms of Pareto-efficiency and heterogen

  6. Experimental Studies on Electronic Portfolios in Turkey: A Literature Review (United States)

    Alan, Selahattin; Sünbül, Ali Murat


    In this study, a literature review was conducted about an individual's selected efforts, products stored in electronic format, and electronic portfolios that reflect the development and capacity of multimedia systems. In this context, relevant experimental studies performed in Turkey are collected to show e-portfolio application forms, their…

  7. Infections in orthopaedic surgery : clinical and experimental studies

    NARCIS (Netherlands)

    Vogely, Henri Charles


    The diagnostic difficulties, variability in outcome and the heterogeinity of the problem of orthopaedic infections stimulated the author to a study of the literature, and several clinical and experimental studies. The diagnosis prosthesis-related infection can only be reached with an acceptable d

  8. Ideas for Hypertensive Experimental Study Prevented and Treated by TCM

    Institute of Scientific and Technical Information of China (English)



    Hypertensive experimental studies prevented and treated by TCM are matured relevant studies of western medicine for reference, such as the hypotensive effect and elucidating its therapeutic mechanism. Comprehension in all literatures, most simple herbs and compound recipes show functions such as: Adjustment of renin-angiotensin-aldosterone system (RAAS), like angiotensin converting enzyme inhibitor (ACEI);

  9. Ideas for Hypertensive Experimental Study Prevented and Treated by TCM

    Institute of Scientific and Technical Information of China (English)



    @@ Hypertensive experimental studies prevented and treated by TCM are matured relevant studies of western medicine for reference,such as the hypotensive effect and elucidating its therapeutic mechanism.Comprehension in all literatures, most simple herbs and compound recipes show functions such as: Adjustment of renin-angiotensin-aldosterone system (RAAS), like angiotensin converting enzyme inhibitor (ACEI);

  10. Recent advances in the metabolism and toxicity of benzene. (United States)

    Kalf, G F


    Benzene is a heavily used industrial chemical, a petroleum byproduct, an additive in unleaded gas, and a ubiquitous environmental pollutant. Benzene is also a genotoxin, hematotoxin, and carcinogen. Chronic exposure causes aplastic anemia in humans and animals and is associated with increased incidence of leukemia in humans and lymphomas and certain solid tumors in rodents. Bioactivation of benzene is required for toxicity. In the liver, the major site of benzene metabolism, benzene is converted by a cytochrome P-450-mediated pathway to phenol, the major metabolite, and the secondary metabolites, hydroquinone and catechol. The target organ of benzene toxicity, the hematopoietically active bone marrow, metabolizes benzene to a very limited extent. Phenol is metabolized in the marrow cells by a peroxidase-mediated pathway to hydroquinone and catechol, and ultimately to quinones, the putative toxic metabolites. Benzene and its metabolites appear to be nonmutagenic, but they cause myeloclastogenic effects such as micronuclei, chromosome aberrations, and sister chromatid exchange. It is unknown whether these genomic changes, or the ability of the quinone metabolites to form adducts with DNA, are involved in benzene carcinogenicity. Benzene, through its active metabolites, appears to exert its hematological effects on the bone marrow stromal microenvironment by preventing stromal cells from supporting hemopoiesis of the various progenitor cells. Recent advances in our understanding of the mechanisms by which benzene exerts its genotoxic, hematotoxic, and carcinogenic effects are detailed in this review.


    Institute of Scientific and Technical Information of China (English)

    张洁欣; 魏俊富; 张环


    采用自制等离子体改性聚砜荷电膜对表面活性剂十二烷基苯磺酸钠(SDBS)进行截留测试,通过改变溶液的初始SDBS质量浓度(40~400 mg· L-1)、操作压力(0.15~0.35 MPa),离子强度(NaCl质量浓度100~300 mg·L-1)以及pH(2~12)等影响因素,观察荷电膜对SDBS溶液的截留率以及通量的变化,分析作用机理.结果表明,静电斥力为主要作用力,同时伴有机械筛分作用.初始SDBS含量低时比高时截留效果好,SDBS初始质量浓度为40 mg· L-1时截留率可达85.68%;低离子强度时静电斥力发挥主要作用,截留率比高离子强度时高;压力越大,截留率越高;溶液pH接近中性时截留效果最好.%Surfactant sodium dodecyl benzene sulfonate solution was retained by the plasma modified polysulfone charged membrane. The rejection tests were at different factors including solution concentration, operating pressure (0.15~0.35 Mpa), ionic strength (concentration of NaCl 100~300 mg*L') and pH (2~12). The retention rate and flux of SDBS solution retained by charged membrane were observed. The mechanism of retention was analyzed. Experimental results revealed that electrostatic repulsion was the main force in the process. And size exclusion also existed. Solutions possessing low concentration showed better rejection effect than those having high concentration. When initial feed concentration was 40 mg'L', the retention rate could reach 85.68%. Electrostatic repulsion played an important role at low ionic strength. The retention rate at low ionic strength was higher than those at high ionic strength. The retention rate increased as the operating pressure presented high. And the rejection performed well when pH was close to neutral.

  12. Experimental Studies on Turbulence Kinetic Energy in Confined Vortex Flows

    Institute of Scientific and Technical Information of China (English)

    L.Yan; G.H.Vatistas; 等


    Turbulence kinetic energies in confined vortex flows have been studied.The studies were based on the experiments performed in a vortex chamber,In the experiments,a Laser Doppler Anemometry(LDA) was used to perform flow measurements inside the vortex chamber,which provided the data for the kinetic energy analysis.The studies concentrated on the influences of the contraction ratio and the inlet air flow rate on the kinetic energy,and analyzed the characteristics of the kinetic energy in the confined vortex flows,including the distributions of the tangential component,radial component and total turbulence kinetic energy,In the paper,both the experimental techniques and the experimental results were presented.Based on a similarity analyis and the experimental data,an empirical scaling formula was proposed so that the tangential component of the turbulence kinetic energy was dependent only on the parameter of the contraction ratio.

  13. Section i: Thermodynamic Properties of Hydrocarbon Radicals, Peroxy Hydrocarbon and Peroxy Chlorohydrocarbon Molecules and Radicals. Section II. Kinetics and Reaction Mechanisms For: (1) Chloroform Pyrolysis and Oxidation; (2) Benzene and Toluene Oxidation Under Atmospheric Conditions. (United States)

    Lay, Tsan-Horng


    Alkyl radicals are important active intermediates in gas phase photochemistry and combustion reaction systems. With the exception of a limited number of the most elementary radicals, accurate thermodynamic properties of alkyl radicals are either not available or only rough estimations exist. An H atom Bond Increment approach is developed and a data base is derived, for accurately estimating thermodynamic properties (Delta H_{f }^circ298, S ^circ298 and Cp(T)) for generic classes of hydrocarbon radical species. Reactions of alkyl radicals with molecular oxygen are one of the major reaction paths for these radicals in atmospheric photochemistry, oxidation of hydrocarbon liquids and combustion process. Alkyl hydroperoxides are subsequently formed through the alkyl peroxy radicals reactions with varied chemical species present in the reaction system. Thermodynamic properties of the alkyl hydroperoxides and related radicals are therefore frequently required in gas phase modeling and kinetic studies on these systems. The thermodynamic properties of alkyl hydroperoxides, alkyl peroxy radicals and hydroperoxyl-1-ethyl radicals including the species with fluorine and chlorine substituents on the alpha-carbon are evaluated using molecular orbital calculations. Chloroform is used as a model chlorocarbon system with high Cl/H ratio to investigate thermal decomposition processes of chlorocarbons in oxidative and pyrolytic reaction environments. A detailed reaction mechanism is developed to describe the important features of products and reagent loss and is shown to predict the experimental data well. Reaction pathways and rate constants are developed for CCl _3, CCl_2 and rm C_2Cl_3 radical addition to O_2 and combination with O, OH HO_2 and ClO. The reversible addition reaction of OH radical with benzene to form the hydroxyl-2,4-cyclohexadienyl (benzene -OH) adduct and the subsequent reactions of this benzene -OH adduct with O_2 are important initial steps for the

  14. Bioremediation of benzene-, MTBE- and ammonia-contaminated groundwater with pilot-scale constructed wetlands

    Energy Technology Data Exchange (ETDEWEB)

    Seeger, Eva M., E-mail: [Department of Environmental Biotechnology, Helmholtz Centre for Environmental Research - UFZ, Permoserstr. 15, 04318 Leipzig (Germany); Kuschk, Peter; Fazekas, Helga [Department of Environmental Biotechnology, Helmholtz Centre for Environmental Research - UFZ, Permoserstr. 15, 04318 Leipzig (Germany); Grathwohl, Peter [Center of Applied Geoscience, University of Tuebingen, Hoelderlinstr. 12, 72074 Tuebingen (Germany); Kaestner, Matthias [Department of Environmental Biotechnology, Helmholtz Centre for Environmental Research - UFZ, Permoserstr. 15, 04318 Leipzig (Germany)


    In this pilot-scale constructed wetland (CW) study for treating groundwater contaminated with benzene, MTBE, and ammonia-N, the performance of two types of CWs (a wetland with gravel matrix and a plant root mat) was investigated. Hypothesized stimulative effects of filter material additives (charcoal, iron(III)) on pollutant removal were also tested. Increased contaminant loss was found during summer; the best treatment performance was achieved by the plant root mat. Concentration decrease in the planted gravel filter/plant root mat, respectively, amounted to 81/99% for benzene, 17/82% for MTBE, and 54/41% for ammonia-N at calculated inflow loads of 525/603 mg/m{sup 2}/d, 97/112 mg/m{sup 2}/d, and 1167/1342 mg/m{sup 2}/d for benzene, MTBE, and ammonia-N. Filter additives did not improve contaminant depletion, although sorption processes were observed and elevated iron(II) formation indicated iron reduction. Bacterial and stable isotope analysis provided evidence for microbial benzene degradation in the CW, emphasizing the promising potential of this treatment technique. - Highlights: > BTEX compounds contaminated groundwater can be efficiently treated by CWs. > The removal efficiency depended on CW type, season and contaminant. > The plant root mat revealed better treatment results than the gravel filter CW. > Best results achieved by the plant root mat (99% benzene concentration decrease). > Stable isotope analysis and MPN indicated high benzene remediation potential. - Gravel bed constructed wetlands and a plant root mat system efficiently eliminated fuel hydrocarbons (benzene, MTBE) and ammonia-N from groundwater at a pilot-scale.

  15. Penetration of benzene, toluene and xylenes contained in gasolines through human abdominal skin in vitro. (United States)

    Adami, G; Larese, F; Venier, M; Barbieri, P; Lo Coco, F; Reisenhofer, E


    Few studies are available in literature on the risk for humans from skin exposure to gasolines. This work is focused on the in vitro skin penetration of benzene (carcinogenic substance), toluene and xylenes. We examined three commercial gasolines using the Franz diffusion cells and human abdominal full thickness skin. Gasoline composition was determined using a multi-dimensional gas chromatographic (MDGC) technique. Aromatic compounds into the receptor fluid, consisting of saline solution were quantitated by a gas chromatography technique equipped with a flame ionization detector (GC-FID) and coupled with a headspace-solid phase micro extraction system (HS-SPME). Among the three substances, benzene showed the highest average apparent permeability coefficient (K(p)=43.8x10(-5)cmh(-1)) compared to toluene (K(p)=6.48x10(-5)cmh(-1)) and xylenes (K(p)=0.84x10(-5)cmh(-1)). This value could be explained by the lower boiling point and higher water solubility of benzene. Lag times were about 1h for benzene and 2h for toluene and xylenes. Averaged total recoveries in the receptor fluid were 0.43% of dose for benzene, 0.06% for toluene and 0.008% for xylenes. A statistical significative difference (Student's t-test, Ptoluene between gasolines #1 (richer in aromatic compounds) and #3. The obtained apparent permeability coefficient are useful for determining the permeability of these aromatics components from gasolines of a different composition. Hands exposure risk, calculated using RfD and RfC as defined by US EPA, is critical for benzene. The risk of skin permeation of gasoline, and, in particular, of benzene, should be better evaluated for those workers who have a large potential for exposure. Adequate personal protective equipment should be used in the high exposure jobs, mainly for hands and forearms.

  16. A density functional study of inhibition of the HDS hydrogenation pathway by pyridine, benzene, and H2S on MoS2-based catalysts

    DEFF Research Database (Denmark)

    Logadottir, A.; Moses, Poul Georg; Hinnemann, Berit;


    The inhibition of catalytic hydrodesulfurization (HDS) by basic nitrogen compounds is an important problem it) the production of ultra low sulfur transportation fuels and the origin of the inhibition effects is presently elucidated by performing density functional theory (DFT) calculations...... on the interaction of pyridine with the two types of edges of MoS2 catalyst nanoparticles, Particular attention is given to Studies of the hydrogenation (HYD) pathway in HDS since this is the favored pathway for refractory sulfur compounds and it is the pathway, which is most severely poisoned by basic nitrogen...... binding properties of HDS catalysts. (c) 2005 Elsevier B.V. All rights reserved....

  17. Synthesis, spectral and quantum chemical studies and use of (E)-3-[(3,5-bis(trifluoromethyl)phenylimino)methyl]benzene-1,2-diol and its Ni(II) and Cu(II) complexes as an anion sensor, DNA binding, DNA cleavage, anti-microbial, anti-mutagenic and anti-cancer agent (United States)

    Ünver, Hüseyin; Boyacıoğlu, Bahadır; Zeyrek, Celal Tuğrul; Yıldız, Mustafa; Demir, Neslihan; Yıldırım, Nuray; Karaosmanoğlu, Oğuzhan; Sivas, Hülya; Elmalı, Ayhan


    We report the synthesis of a novel Schiff base (E)-3-[(3,5-bis(trifluoromethyl) phenylimino)methyl] benzene-1,2-diol from the reaction of 2,3-dihydroxybenzaldehyde with 3,5-bis(trifluoromethyl)aniline, and its Ni(II) and Cu(II) complexes. The molecular structure of the Schiff base was experimentally determined using X-ray single-crystal data and was compared to the structure predicted by theoretical calculations using density functional theory (DFT), Hartree-Fock (HF) and Möller-Plesset second-order perturbation (MP2). In addition, nonlinear optical (NLO) effects of the compound was predicted using DFT. The antimicrobial activities of the compounds were investigated for their minimum inhibitory concentration. UV-Vis spectroscopy studies of the interactions between the compounds and calf thymus DNA (CT-DNA) showed that the compounds interacts with CT-DNA via intercalative binding. A DNA cleavage study showed that the Cu(II) complex cleaved DNA without any external agents. The compounds inhibited the base pair mutation in the absence of S9 with high inhibition rate. In addition, in vitro cytotoxicity of the Ni(II) complex towards HepG2 cell line was assayed by the MTT method. Also, the colorimetric response of the Schiff base in DMSO to the addition of equivalent amount of anions (F-, Br-, I-, CN-, SCN-, ClO4-, HSO4-, AcO-, H2PO4-, N3- and OH-) was investigated. In this regard, while the addition of F-, CN-, AcO- and OH- anions into the solution containing Schiff base resulted in a significant color change, the addition of Br-, I-, SCN-, ClO4-, HSO4-, H2PO4- and N3- anions resulted in no color change. The most discernable color change in the Schiff base was caused by CN-, which demonstrated that the ligand can be used to selectively detect CN-.

  18. Experimental study of interband and intraband crosstalk in WDM networks

    Institute of Scientific and Technical Information of China (English)


    The impacts of interband and intraband crosstalk are studied and compared experimentally. Results show that interband crosstalk can be removed with narrow-band filters and has no influence on signal. Intraband crosstalk will result in signal eye diagram close and BER increasing. When the polarization states of signal and crosstalk align, intraband crosstalk seriously decreases signal quality. But when they misalign, it has little influence. Coherent and incoherent crosstalk are studied experimentally. Results show that coherent crosstalk is less harmful to system performance than incoherent crosstalk.

  19. Experimental and analytical studies on pedestrian induced footbridge vibrations

    DEFF Research Database (Denmark)

    Gudmundsson, Gudmundur Valur; Ingólfsson, Einar Thór; Einarsson, Baldvin


    This paper presents results from experimental study on human-induced vibrations of three lively footbridges in Reykjavik. The project was funded by the Icelandic Public Roads Administration with two main focus areas; validating the FE-models used at the design stage in terms of dynamic characteri......This paper presents results from experimental study on human-induced vibrations of three lively footbridges in Reykjavik. The project was funded by the Icelandic Public Roads Administration with two main focus areas; validating the FE-models used at the design stage in terms of dynamic...

  20. Diffusion in liquids a theoretical and experimental study

    CERN Document Server

    Tyrrell, H J V


    Diffusion in Liquids: A Theoretical and Experimental Study aims to discuss the principles, applications, and advances in the field of diffusion, thermal diffusion, and thermal conduction in liquid systems. The book covers topics such as the principles of non-equilibrium thermodynamics; diffusion in binary and multicompetent systems; and experimental methods of studying diffusion processes in liquids. Also covered in the book are topics such as the theoretical interpretations of diffusion coefficients; hydrodynamic and kinetic theories; and diffusion in electrolyte systems. The text is recommen

  1. Analytical and Experimental Study of Residual Stresses in CFRP

    Directory of Open Access Journals (Sweden)

    Chia-Chin Chiang


    Full Text Available Fiber Bragg Grating sensors (FBGs have been utilized in various engineering and photoelectric fields because of their good environment tolerance. In this research, residual stresses of carbon fiber reinforced polymer composites (CFRP were studied using both experimental and analytical approach. The FBGs were embedded inside middle layers of CFRP to study the formation of residual stress during curing process. Finite element analysis was performed using ABAQUS software to simulate the CFRP curing process. Both experimental and simulation results showed that the residual stress appeared during cooling process and the residual stresses could be released when the CFRP was machined to a different shape.

  2. Experimental pretesting of public health campaigns: a case study. (United States)

    Whittingham, Jill; Ruiter, Robert A C; Zimbile, Filippo; Kok, Gerjo


    The aim of the present study is to demonstrate the merits of evaluating new public health campaign materials in the developmental phase using an experimental design. This is referred to as experimental pretesting. In practice, most new materials are tested only after they have been distributed using nonexperimental or quasiexperimental designs. In cases where materials are pretested prior to distribution, pretesting is usually done using qualitative research methods such as focus groups. Although these methods are useful, they cannot reliably predict the effectiveness of new campaign materials in a developmental phase. Therefore, we suggest when pretesting new materials, not only qualitative research methods but also experimental research methods must be used. The present study discusses an experimental pretest study of new campaign materials intended for distribution in a national sexually transmitted infection (STI) AIDS prevention campaign in the Netherlands. The campaign material tested was the storyline of a planned television commercial on safe sex. A storyboard that consisted of drawings and text was presented to members of the target population, namely, students between the ages of 14 and 16 enrolled in vocational schools. Results showed positive effects on targeted determinants of safe sexual behavior. The advantages, practical implications, and limitations of experimental pretesting are discussed.

  3. Synthesis, antimicrobial, anticancer, antiviral evaluation and QSAR studies of 4-(1-aryl-2-oxo-1,2-dihydro-indol-3-ylideneamino-N-substituted benzene sulfonamides

    Directory of Open Access Journals (Sweden)

    Mahesh Kumar


    Full Text Available A series of 4-(1-aryl-2-oxo-1,2-dihydro-indol-3-ylideneamino-N-substituted benzenesulfonamide derivatives (1–32 was synthesized and evaluated for its in vitro antimicrobial, antiviral and cytotoxic activities. Antimicrobial results indicated that compounds (11 and (18 were found to be the most effective ones. In general, the synthesized compounds were bacteriostatic and fungistatic in their action. The cytotoxic screening results indicated that the compounds were less active than the standard drug 5-fluorouracil (5-FU. None of the compounds inhibited viral replication at subtoxic concentrations. In general, the presence of a pyrimidine ring with electron releasing groups and an ortho- and para-substituted benzoyl moiety favored antimicrobial activities. The results of QSAR studies demonstrated the importance of topological parameters, valence zero order molecular connectivity index (0χv and valence first order molecular connectivity index (1χv in describing the antimicrobial activity of synthesized compounds.

  4. Simultaneous removal of formaldehyde and benzene in indoor air with a combination of sorption- and decomposition-type air filters. (United States)

    Sekine, Yoshika; Fukuda, Mitsuru; Takao, Yosuke; Ozano, Takahiro; Sakuramoto, Hikaru; Wang, Kuan Wei


    Urgent measures for indoor air pollution caused by volatile organic compounds are required in urban areas of China. Considering indoor air concentration levels and hazardous properties, formaldehyde and benzene should be given priority for pollution control in China. The authors proposed the use of air-cleaning devices, including stand-alone room air cleaners and in-duct devices. This study aimed to find the best combination of sorption and decomposition filters for the simultaneous removal of formaldehyde and benzene, employing four types of air filter units: an activated charcoal filter (ACF), an ACF impregnated with a trapping agent for acidic gases (ACID), a MnO2 filter (MDF) for oxidative decomposition of formaldehyde at room temperature and a photocatalyst filter (PHOTO) coupled with a parallel beam ultraviolet (UV) irradiation device. The performance of the combined systems under air flow rates of 35-165 m3 h(-1) was evaluated in a test chamber (2 m3) with a constant gas generation system. The experimental results and data analysis using a kinetic approach showed the combined system of ACF, PHOTO and MDF significantly reduced both concentrations of formaldehyde and benzene in air without any unpleasant odours caused by the UV-induced photocatalytic reaction. The system was then evaluated in a full-size laboratory (22 m3). This test proved the practical performance of the system even at full scale, and also suggested that the filters should be arranged in the order of PHOTO/ACF/MDF from upstream to downstream. The proposed system has the potential of being used for improving indoor air quality of houses and buildings in China.

  5. Synthesis, characterization, antimicrobial and single crystal X-ray crystallographic studies of some new sulfonyl, 4-chloro phenoxy benzene and dibenzoazepine substituted benzamides. (United States)

    Priya, B S; Swamy, S Nanjunda; Tejesvi, M V; Basappa; Sarala, G; Gaonkar, S L; Naveen, S; Prasad, J Shashidhara; Rangappa, K S


    A new class of benzamide derivatives 3a(I-VI) and 3b(I-VI), bearing different bioactive moieties were synthesized and evaluated for their efficacy as antimicrobials in vitro. Compounds 3bVI, 3aII, 3aV, 3bIII, 3aVI, 3bII showed significant antibacterial activity and 3bIII, 3bII, 3aIV, 3bV, 3bVI, 3aI exhibit significant antifungal activity. The title compounds are characterized by spectral and elemental analysis. Compounds 2-methoxy-N-[4-(thiazol-2-yl-sulfamoyl)-phenyl]-benzamide 3aII and 2-(2-(2-ethoxybenzoylamino) phenethyl)-N-(2-ethoxybenzoyl) benzenamine 3bV are characterized by the single crystal X-ray studies. Compound 3aII crystallizes in monoclinic space group P2(1) and 3bV in triclinic space group P-1. Compounds 3aII and 3bV exhibit both inter and intra molecular hydrogen bonding.

  6. Structural basis of enzymatic benzene ring reduction. (United States)

    Weinert, Tobias; Huwiler, Simona G; Kung, Johannes W; Weidenweber, Sina; Hellwig, Petra; Stärk, Hans-Joachim; Biskup, Till; Weber, Stefan; Cotelesage, Julien J H; George, Graham N; Ermler, Ulrich; Boll, Matthias


    In chemical synthesis, the widely used Birch reduction of aromatic compounds to cyclic dienes requires alkali metals in ammonia as extremely low-potential electron donors. An analogous reaction is catalyzed by benzoyl-coenzyme A reductases (BCRs) that have a key role in the globally important bacterial degradation of aromatic compounds at anoxic sites. Because of the lack of structural information, the catalytic mechanism of enzymatic benzene ring reduction remained obscure. Here, we present the structural characterization of a dearomatizing BCR containing an unprecedented tungsten cofactor that transfers electrons to the benzene ring in an aprotic cavity. Substrate binding induces proton transfer from the bulk solvent to the active site by expelling a Zn(2+) that is crucial for active site encapsulation. Our results shed light on the structural basis of an electron transfer process at the negative redox potential limit in biology. They open the door for biological or biomimetic alternatives to a basic chemical synthetic tool.

  7. Conversion of eugenol to methyleugenol: Computational study and experimental (United States)

    Kurniawan, Muhammad Arsyik; Matsjeh, Sabirin; Triono, Sugeng


    This study provides comprehensive benchmark calculations for the computational study and experimental research on conversion of eugenol to methyleugenol with different pathway of the transition state compounds. First-principle calculation (DFT) were used to generate the structure optimization, energies of species. The calculation parameter are used to predict reactant, product and transition state species as guide to predict the experimental development of chemical characterization method including NMR and IR. The calculation showed significant effect of NaOH in formation of transition state in reaction. Experimentally, the step was nucleophilic substitution reaction of eugenolate ion to dimethylsulfate compound, it was obtained methyleugenol compound with purity of 90.73 %, which analyzed by Infrared and H-NMR spectrometer.

  8. RC Columns Strengthened with Novel CFRP Systems: An Experimental Study

    Directory of Open Access Journals (Sweden)

    Annalisa Napoli


    Full Text Available This paper presents an experimental study undertaken to investigate the seismic behavior of full scale square (300 mm × 300 mm reinforced concrete (RC columns strengthened with novel systems employing carbon fiber-reinforced polymers (CFRP wraps. Experimental tests were carried out by subjecting specimens to a constant axial load and a cyclically reversed horizontal force applied in displacement control. Results have allowed for investigating the influence of the used strengthening systems on the specimens’ performance in terms of flexural strength and ductility as well as on the exhibited failure modes. The effectiveness of the studied techniques is also evaluated by comparing the performance of tested specimens with that of companion columns strengthened with alternative CFRP systems investigated in a previous experimental campaign.

  9. Review of quantitative surveys of the length and stability of MTBE, TBA, and benzene plumes in groundwater at UST sites. (United States)

    Connor, John A; Kamath, Roopa; Walker, Kenneth L; McHugh, Thomas E


    Quantitative information regarding the length and stability condition of groundwater plumes of benzene, methyl tert-butyl ether (MTBE), and tert-butyl alcohol (TBA) has been compiled from thousands of underground storage tank (UST) sites in the United States where gasoline fuel releases have occurred. This paper presents a review and summary of 13 published scientific surveys, of which 10 address benzene and/or MTBE plumes only, and 3 address benzene, MTBE, and TBA plumes. These data show the observed lengths of benzene and MTBE plumes to be relatively consistent among various regions and hydrogeologic settings, with median lengths at a delineation limit of 10 µg/L falling into relatively narrow ranges from 101 to 185 feet for benzene and 110 to 178 feet for MTBE. The observed statistical distributions of MTBE and benzene plumes show the two plume types to be of comparable lengths, with 90th percentile MTBE plume lengths moderately exceeding benzene plume lengths by 16% at a 10-µg/L delineation limit (400 feet vs. 345 feet) and 25% at a 5-µg/L delineation limit (530 feet vs. 425 feet). Stability analyses for benzene and MTBE plumes found 94 and 93% of these plumes, respectively, to be in a nonexpanding condition, and over 91% of individual monitoring wells to exhibit nonincreasing concentration trends. Three published studies addressing TBA found TBA plumes to be of comparable length to MTBE and benzene plumes, with 86% of wells in one study showing nonincreasing concentration trends.

  10. Computational and Experimental Study of an Industrial Centrifugal Compressor Volute

    Institute of Scientific and Technical Information of China (English)

    HarriPitkanen; HannuEsa; 等


    A centrifugal compressor with a vaneless diffuser was studied experimentally and numericallly.The main target of the study was to analyze the volute flow.Two different volute geometries was studied.The numerical solution was done by using a steady-state RANS code at both design and off-design conditions.Both calculated and measured pressure and velocity distributions are presented.

  11. Benzene Exposure Alters Expression of Enzymes Involved in Fatty Acid β-Oxidation in Male C3H/He Mice

    Directory of Open Access Journals (Sweden)

    Rongli Sun


    Full Text Available Benzene is a well-known hematotoxic carcinogen that can cause leukemia and a variety of blood disorders. Our previous study indicated that benzene disturbs levels of metabolites in the fatty acid β-oxidation (FAO pathway, which is crucial for the maintenance and function of hematopoietic and leukemic cells. The present research aims to investigate the effects of benzene on changes in the expression of key enzymes in the FAO pathway in male C3H/He mice. Results showed that benzene exposure caused reduced peripheral white blood cell (WBC, red blood cell (RBC, platelet (Pit counts, and hemoglobin (Hgb concentration. Investigation of the effects of benzene on the expression of FA transport- and β-oxidation-related enzymes showed that expression of proteins Cpt1a, Crat, Acaa2, Aldh1l2, Acadvl, Crot, Echs1, and Hadha was significantly increased. The ATP levels and mitochondrial membrane potential decreased in mice exposed to benzene. Meanwhile, reactive oxygen species (ROS, hydrogen peroxide (H2O2, and malondialdehyde (MDA levels were significantly increased in the benzene group. Our results indicate that benzene induces increased expression of FA transport and β-oxidation enzymes, mitochondrial dysfunction, and oxidative stress, which may play a role in benzene-induced hematotoxicity.

  12. Highly selective ethylbenzene production through alkylation of dilute ethylene with gas phase-liquid phase benzene and transalkylation feed

    Institute of Scientific and Technical Information of China (English)

    Shenglin Liu; Fucun Chen; Sujuan Xie; Peng Zeng; Xiyan Du; Longya Xu


    A novel industrial process was designed for the highly selective production of ethylbenzene.It comprised of a reactor vessel,vapor phase ethylene feed stream,benzene and transalkylation feed stream.Especially the product stream containing ethylbenzene was used to heat the reactor vessel,which consisted of an alkylation section,an upper heat exchange section,and a bottom heat exchange section.In such a novel reactor,vapor phase benzene and liquid phase benzene were coexisted due to the heat produced by isothermal reaction between the upper heat exchange section and the bottom heat exchange section.The process was demonstrated by the thermodynamic analysis and experimental results.In fact,during the 1010 hour-life-test of gas phase ethene with gas phase-liquid phase benzene alkylation reaction,the ethene conversion was above 95%,and the ethylbenzene selectivity was above 83% (only benzene feed) and even higher than 99% (benzene plus transalkylation feed).At the same time,the xylene content in the ethylbenzene was less than 100 ppm when the reaction was carried out under the reaction conditions of 140-185℃ of temperature,1.6-2.1 MPa of pressure,3.0-5.5 of benzene/ethylene mole ratio,4-6 v% of transalkylation feed/(benzene+transalkylation feed),0.19-0.27 h-1 of ethene space velocity,and 1000 g of 3998 catalyst loaded.Thus,compared with the conventional ethylbenzene synthesis route,the transalkylation reactor could be omitted in this novel Industrial process.

  13. The treatment of gaseous benzene by two-phase partitioning bioreactors: a high performance alternative to the use of biofilters

    Energy Technology Data Exchange (ETDEWEB)

    Davidson, C.T.; Daugulis, A.J. [Dept. of Chemical Engineering, Queen' s Univ., Kingston, ON (Canada)


    A 2-1 (1-1 working volume) two-phase partitioning bioreactor (TPPB) was used as an integrated scrubber/bioreactor in which the removal and destruction of benzene from a gas stream was achieved by the reactor's organic/aqueous liquid contents. The organic solvent used to trap benzene was n-hexadecane, and degradation of benzene was achieved in the aqueous phase using the bacterium Alcaligenes xylosoxidans Y234. A gas stream with a benzene concentration of 340 mg l{sup -1} at a flow rate of 0.414 l h{sup -1} was delivered to the system at a loading capacity of 140 g m{sup -3} h{sup -1}, and an elimination capacity of 133 g m{sup -3} h{sup -1} was achieved (the volume in this term is the total liquid volume of the TPPB). This elimination capacity is between 3 and 13 times greater than any benzene elimination achieved by biofiltration, a competing biological air treatment strategy. It was also determined that the evaluation of TPPB performance in terms of elimination capacity should include the cell mass present in the system, as this is a readily controllable quantity. A specific benzene utilization rate of 0.57 g benzene (g cells){sup -1} h{sup -1} was experimentally determined in a bioreactor with a cell concentration that varied dynamically between 0.2 and 1 g l{sup -1}. If it assumed that this specific benzene utilization rate (0.57 g g{sup -1} h{sup -1}) is independent of cell concentration, then a TPPB operated at high cell concentrations could potentially achieve elimination capacities several hundred times greater than those obtained with biofilters. (orig.)

  14. Base flow and exhaust plume interaction. Part 1: Experimental study

    NARCIS (Netherlands)

    Schoones, M.M.J.; Bannink, W.J.


    An experimental study of the flow field along an axi-symmetric body with a single operating exhaust nozzle has been performed in the scope of an investigation on base flow-jet plume interactions. The structure of under-expanded jets in a co-flowing supersonic free stream was described using analytic

  15. Premium auctions and risk preferences: an experimental study

    NARCIS (Netherlands)

    Brunner, C.; Hu, A.; Oechssler, J.


    In premium auctions, the highest losing bidder receives a reward from the seller. This paper studies the private value English premium auction (EPA) for different risk attitudes of bidders. We explicitly derive the symmetric equilibrium for bidders with CARA utilities and conduct an experimental stu

  16. Experimental and numerical study of pulsating transversal jets (United States)

    Goldfeld, M. A.; Fedorova, N. N.; Fedorchenko, I. A.; Pozdnyakov, G. A.; Timofeev, K. Yu.; Zhakharova, Yu. V.


    Paper presents results of joint experimental and numerical investigation of pulsating jet penetration into still air and supersonic flow. Goal of the study is to investigate two-dimensional (2D) Hartmann generator (HG) properties and clear up its possibilities in providing better mixing between air and secondary (injected) gases.

  17. Experimental study of radioimmunotherapy versus chemotherapy for colorectal cancer

    NARCIS (Netherlands)

    Jong, G.M. de; Bleichrodt, R.P.; Eek, A.; Oyen, W.J.G.; Boerman, O.C.; Hendriks, T.


    BACKGROUND: Radioimmunotherapy (RIT) has been shown to reduce the incidence of local recurrence of colorectal cancer in an experimental model. The aim of the present study was to investigate the survival benefit of RIT compared with chemotherapy. METHODS: An anastomosis was constructed in male Wag/R

  18. Experimental Studies of Few-nucleon Systems at Intermediate Energies

    NARCIS (Netherlands)

    Stephan, E.; Kistryn, St.; Kalantar-Nayestanaki, N.


    Systems composed of 3 nucleons are a subject of precise experimental studies for many years. At the first stage the investigations were mainly focused on elastic nucleon-deuteron scattering, slowly extending to systematic measurements of the deuteron breakup reaction. Intermediate energies, below th

  19. Experimental Study on a Rotor for WEPTOS Wave Energy Converter

    DEFF Research Database (Denmark)

    Pecher, Arthur; Kofoed, Jens Peter; Marchalot, Tanguy

    This report presents the results of an experimental study of the power conversion capabilities of one single rotor of the WEPTOS wave energy converter. The investigation focuses mainly on defining the optimal weight distribution in the rotor in order to improve the hydraulic performance through...

  20. MOOSES: Multiple Option Observation System for Experimental Studies. (United States)

    Tapp, Jon; Wehby, Joseph

    The Multiple Option Observation System for Experimental Studies (MOOSES) is a flexible data collection and analysis package for applied behavioral research that addresses the needs of researchers interested in live coding of observational data. MOOSES allows the researcher to design a coding system for a particular research question. General types…

  1. Experimental and numerical study of an autonomous flap

    NARCIS (Netherlands)

    Bernhammer, L.O.; Navalkar, S.T.; Sodja, J.; De Breuker, R.; Karpel, M.


    This paper presents the experimental and numerical study of an autonomous load alleviation concept using trailing edge flaps. The flaps are autonomous units, which for instance can be used for gust load alleviation. The unit is self-powered and self-actuated through trailing edge tabs which are moun

  2. Experimental Study of the WEPTOS Wave Energy Converter

    DEFF Research Database (Denmark)

    Pecher, Arthur; Kofoed, Jens Peter; Marchalot, Tanguy

    This report presents the results of an experimental study on the power conversion capabilities and structural loads of the WEPTOS wave energy converter. The investigation focuses mainly at identifying the performance of the WEPTOS prototype in a wide range of production wave states and at the moo...

  3. Real versus Simulated Mobile Phone Exposures in Experimental Studies

    Directory of Open Access Journals (Sweden)

    Dimitris J. Panagopoulos


    Full Text Available We examined whether exposures to mobile phone radiation in biological/clinical experiments should be performed with real-life Electromagnetic Fields (EMFs emitted by commercially available mobile phone handsets, instead of simulated EMFs emitted by generators or test phones. Real mobile phone emissions are constantly and unpredictably varying and thus are very different from simulated emissions which employ fixed parameters and no variability. This variability is an important parameter that makes real emissions more bioactive. Living organisms seem to have decreased defense against environmental stressors of high variability. While experimental studies employing simulated EMF-emissions present a strong inconsistency among their results with less than 50% of them reporting effects, studies employing real mobile phone exposures demonstrate an almost 100% consistency in showing adverse effects. This consistency is in agreement with studies showing association with brain tumors, symptoms of unwellness, and declines in animal populations. Average dosimetry in studies with real emissions can be reliable with increased number of field measurements, and variation in experimental outcomes due to exposure variability becomes less significant with increased number of experimental replications. We conclude that, in order for experimental findings to reflect reality, it is crucially important that exposures be performed by commercially available mobile phone handsets.

  4. Can Facebook Make Students Remember? An Experimental Study from Japan (United States)

    Acar, Adam


    This study experimentally manipulated the way students submit their assignments and tested the number of new words that are learned in each condition. The results showed that students who submitted their assignments through Facebook learned as much as those who submitted their assignment in a traditional way. In the light of these findings, we can…

  5. Capillary microreactors for lactic acid extraction: experimental and modelling study

    NARCIS (Netherlands)

    Susanti, Susanti; Winkelman, Jozef; Schuur, Boelo; Heeres, Hero; Yue, Jun


    Lactic acid is an important biobased chemical and, among others, is used for the production of poly-lactic acid. Down-stream processing using state of the art technology is energy intensive and leads to the formation of large amounts of salts. In this presentation, experimental and modeling studies

  6. Assisted bioremediation tests on three natural soils contaminated with benzene

    Directory of Open Access Journals (Sweden)

    Maria Manuela Carvalho


    Full Text Available Bioremediation is an attractive and useful method of remediation of soils contaminated with petroleum hydrocarbons because it is simple to maintain, applicable in large areas, is economic and enables an effective destruction of the contaminant. Usually, the autochthone microorganisms have no ability to degrade these compounds, and otherwise, the contaminated sites have inappropriate environmental conditions for microorganism’s development. These problems can be overcome by assisted bioremediation (bioaugmentation and/or biostimulation. In this study the assisted bioremediation capacity on the rehabilitation of three natural sub-soils (granite, limestone and schist contaminated with benzene was evaluated. Two different types of assisted bioremediation were used: without and with ventilation (bioventing. The bioaugmentation was held by inoculating the soil with a consortium of microorganisms collected from the protection area of crude oil storage tanks in a refinery. In unventilated trials, biostimulation was accomplished by the addition of a nutrient mineral media, while in bioventing oxygen was also added. The tests were carried out at controlled temperature of 25 ºC in stainless steel columns where the moist soil contaminated with benzene (200 mg per kg of soil occupied about 40% of the column’s volume. The processes were daily monitored in discontinued mode. Benzene concentration in the gas phase was quantified by gas chromatography (GC-FID, oxygen and carbon dioxide concentrations were monitored by respirometry. The results revealed that the three contaminated soils were remediated using both technologies, nevertheless, the bioventing showed faster rates. With this work it was proved that respirometric analysis is an appropriate instrument for monitoring the biological activity.

  7. Differences in the pathways for metabolism of benzene in rats and mice simulated by a physiological model. (United States)

    Medinsky, M A; Sabourin, P J; Henderson, R F; Lucier, G; Birnbaum, L S


    Studies conducted by the National Toxicology Program on the chronic toxicity of benzene indicated that B6C3F1 mice were more sensitive to the carcinogenic effects of benzene than were F344 rats. A physiological model was developed to describe the uptake and metabolism of benzene in rats and mice. Our objective was to determine if differences in toxic effects could be explained by differences in pathways for benzene metabolism or by differences in total uptake of benzene. Compartments incorporated into the model included liver, fat, a poorly perfused tissue group, a richly perfused tissue group, an alveolar or lung compartment and blood. Metabolism of benzene was assumed to take place only in the liver and to proceed by four major competing pathways. These included formation of hydroquinone conjugates (HQC), formation of phenyl conjugates (PHC), ring-breakage and formation of muconic acid (MUC), and conjugation with glutathione with subsequent mercapturic acid (PMA) formation. Values for parameters such as alveolar ventilation, cardiac output, organ volumes, blood flow, partition coefficients, and metabolic rate constants were taken from the literature. Model simulations confirmed that during and after 6-hr inhalation exposures mice metabolized more benzene on a mumole per kilogram body weight basis than did rats. After oral exposure, rats metabolized more benzene than mice at doses above 50 mg/kg because of the more rapid absorption and exhalation of benzene by mice. Model simulations for PHC and PMA, generally considered to be detoxification metabolites, were similar in shape and dose-response to those for total metabolism.(ABSTRACT TRUNCATED AT 250 WORDS)

  8. Surface roughness measurement using dichromatic speckle pattern: an experimental study. (United States)

    Fujii, H; Lit, J W


    Surface roughness is studied experimentally by making use of the statistical properties of dichromatic speckle patterns. The rms intensity difference between two speckle patterns produced by two argon laser lines are analyzed in the far field as functions of the object surface roughness and the difference in the two wavenumbers of the illuminating light. By applying previously derived formulas, the rms surface roughness is obtained from rms intensity differences. Glass and metal rough surfaces are used. Other than the scattering arrangement, the experimental setup has a simple spectrometric system and an electronic analyzing circuit.

  9. Theoretical and Experimental Study of Time Reversal in Cubic Crystals

    Institute of Scientific and Technical Information of China (English)

    陆铭慧; 张碧星; 汪承灏


    The self-adaptive focusing of the time reversal in anisotropic media is studied theoretically and experimentally. It is conducted for the compressional wave field in the cubic crystal silicon. The experimental result is in agreement with our theoretical analysis. The focusing gain and the displacement distributions of the time reversal field are analysed in detail. It is shown that the waves from different elements of the transducer array arrive at the original place of the source simultaneously after the time reversal operation. The waveform distortions caused by the velocity anisotropy can automatically be compensated for after the time reversal processing.

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

    Energy Technology Data Exchange (ETDEWEB)

    Dougal, R.A. [Univ. of South Carolina, Columbia, SC (United States). Dept. of Electrical and Computer Engineering


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

  11. Spatial and Orientational Structure of the Hydration Shell of Benzene in Sub- and Supercritical Water. (United States)

    Choudhary, Ashu; Chandra, Amalendu


    The spatial and orientational structure of the solvation shell of benzene in sub- and supercritical water are investigated by means of molecular dynamics simulations. The present study reveals different local organization of water molecules at different parts of the solute. The π-hydrogen-bonding between benzene and water along the axial direction is found to exist even at supercritical conditions although to a reduced extent. The coordination number of benzene decreases substantially on increase of temperature and decrease of density. While the π-hydrogen-bonded part in the axial region shows a slight expansion, the hydrophobically solvated part in the equatorial plane shows an opposite behavior as the temperature is increased from normal to the supercritical temperature. Two other distribution functions, namely the radial/angular and spatial orientational functions (SOFs) are calculated to explore the spatially resolved angular preferences of water molecules around the benzene solute. Water molecules located axial to the benzene are found to have strong inward orientation toward the solute, however an opposite behavior is found in the equatorial region. Although at supercritical conditions, the orientational distributions of water molecules are broadened, the preferential orientations in the axial and equatorial regions remain similar to that under ambient condition on average.

  12. Incense, sparklers and cigarettes are significant contributors to indoor benzene and particle levels

    Directory of Open Access Journals (Sweden)

    Werner Tirler


    Full Text Available Introduction. The increased use of incense, magic candles and other flameless products often produces indoor pollutants that may represent a health risk for humans. Today, in fact, incense and air fresheners are used inside homes as well as in public places including stores, shopping malls and places of worship. As a source of indoor contamination, the impact of smoke, incense and sparklers on human health cannot be ignored. Aim. In the present work, we report the results of an emission study regarding particles (PM10 and particle number concentration, PNC and benzene, produced by various incense sticks and sparklers. Results and discussion.The results obtained for benzene, PM10 and PNC, showed a strong negative influence on air quality when these products were used indoors. Various incense sticks gave completely different benzene results: from a small increase of the benzene concentration in the air, just slightly above the background levels of ambient air, to very high concentrations, of more than 200 µg/m³ of benzene in the test room after the incense sticks had been tested.

  13. Experimental study on CHF enhancement of plate by ultrasonic

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Dae Hun; Kweon, Young Chel [Sunmoon Univ., Asan (Korea, Republic of); Jeong, Ji Hwan [Chonan College of Foreign Studies, Chonan (Korea, Republic of)


    Augmentation of CHF by ultrasonic is experimentally studied under subcooling pool boiling condition. Experiment is carried out for downward-facing plate with and without the ultrasonic. The working fluid is distilled water. Experimental apparatus is composed of a bath, power supply, test section, ultrasonic generator, DAQ system. Experiment is performed with the subcooling temperature of 5 .deg. C, 20 .deg. C, 40 .deg. C and the inclined angle of 0 .deg., 10 .deg., 20 .deg., 45 .deg., 90 .deg.. From the experimental results, it is found that ultrasonic effect enhances CHF of the downward-facing plate. As increasing the degree of subcooling, the rate of CHF increase is enhanced. As increasing the inclined angle, the rate of CHF increase decreases. Also, we can see that the heat transfer mechanism of CHF augmentation is closely connected with the dynamic behavior of bubble generation and departure.

  14. Experimental models used for the study of antihepatotoxic agents

    Institute of Scientific and Technical Information of China (English)

    Feroz Ahmad; Nahida Tabassum


    Both in vitro and in vivo liver models have been developed in the past years to study the hepatoprotective agents. These systems measure the ability of the test drug to prevent or cure liver toxicity (induced by various hepatotoxins) in experimental animals. In in vitro models fresh hepatocytes are treated with hepatotoxin and the effect of the test drug on the same is evaluated. In in vivo models, a toxic dose or repeated doses of a known hepatotoxin are administered to induce liver damage in experimental animals. The test substance is administered along with, prior to and/or after the toxin treatment. Various chemical agents normally used to induce hepatotoxicty in experimental animals for the evaluation of hepatoprotective agents include carbon tetrachloride, paracetamol, Acrylamide, adriamycin, alcohol, antitubercular drugs etc. The present article explains the mechanism of action of various hepatotoxic chemical/drugs, their dosage and route of administration.

  15. Experimental and theoretical study on hollow-cone spray (United States)

    Chang, Keh-Chin; Wang, Muh-Rong; Wu, Wen-Jing; Hong, Chia-Hong


    A theoretical and experimental investigation has been conducted to study the two-phase turbulent structure in an isothermal hollow-cone spray. Mean and fluctuating velocity components, drop number density, as well as drop-size distribution were measured with a nonintrusive diagnostic tool, a two-component phase Doppler particle analyzer. Complete initial conditions required for theoretical calculations were also provided with measurements. Theoretical calculations were made with an Eulerian-Lagrangian formulism. Turbulent dispersion effects were numerically simulated using a Monte Carlo method. Turbulence modulation effects were also taken into account in the modeling. The well-defined experimental data were used to assess the accuracy of the resultant Eulerian-Lagrangian model. Comparisons showed that the theoretical predictions, based upon the Eulerian-Lagrangian model, yielded reasonable agreement with the experimental data. The improvements made by inclusion of the selected turbulence modulation model were insignificant in this work.

  16. Experimental and numerical study of open-air active cooling (United States)

    Al-Fifi, Salman Amsari

    The topic of my thesis is Experimental and Numerical Study of Open Air Active Cooling. The present research is intended to investigate experimentally and Numerically the effectiveness of cooling large open areas like stadiums, shopping malls, national gardens, amusement parks, zoos, transportation facilities and government facilities or even in buildings outdoor gardens and patios. Our cooling systems are simple cooling fans with different diameters and a mist system. This type of cooling systems has been chosen among the others to guarantee less energy consumption, which will make it the most favorable and applicable for cooling such places mentioned above. In the experiments, the main focus is to study the temperature domain as a function of different fan diameters aerodynamically similar in different heights till we come up with an empirical relationship that can determine the temperature domain for different fan diameters and for different heights of these fans. The experimental part has two stages. The first stage is devoted to investigate the maximum range of airspeed and profile for three different fan diameters and for different heights without mist, while the second stage is devoted to investigate the maximum range of temperature and profile for the three different diameter fans and for different heights with mist. The computational study is devoted to built an experimentally verified mathematical model to be used in the design and optimization of water mist cooling systems, and to compare the mathematical results to the experimental results and to get an insight of how to apply such evaporative mist cooling for different places for different conditions. In this study, numerical solution is presented based on experimental conditions, such dry bulb temperature, wet bulb temperature, relative humidity, operating pressure and fan airspeed. In the computational study, all experimental conditions are kept the same for the three fans except the fan airspeed

  17. Pseudoepitheliomatous hyperplasia after diode laser oral surgery. An experimental study (United States)

    Seoane, Juan; González-Mosquera, Antonio; García-Martín, José-Manuel; García-Caballero, Lucía; Varela-Centelles, Pablo


    Background To examine the process of epithelial reparation in a surgical wound caused by diode laser. Material and Methods An experimental study with 27 Sprage-Dawley rats was undertaken. The animals were randomly allocated to two experimental groups, whose individuals underwent glossectomy by means of a diode laser at different wattages, and a control group treated using a number 15 scalpel blade. The animals were slaughtered at the 2nd, 7th, and 14th day after glossectomy. The specimens were independently studied by two pathologists (blinded for the specimens’ group). Results At the 7th day, re-epithelisation was slightly faster for the control group (conventional scalpel) (p=0.011). At the 14th day, complete re-epithelization was observed for all groups. The experimental groups displayed a pseudoepitheliomatous hyperplasia. Conclusions It is concluded that, considering the limitations of this kind of experimental studies, early re-epithelisation occurs slightly faster when a conventional scalpel is used for incision, although re-epithelisation is completed in two weeks no matter the instrument used. In addition, pseudoepitheliomatous hyperplasia is a potential event after oral mucosa surgery with diode laser. Knowledge about this phenomenon (not previously described) may prevent diagnostic mistakes and inadequate treatment approaches, particularly when dealing with potentially malignant oral lesions. Key words:Diode laser, animal model, oral biopsy, oral cancer, oral precancer, pseudoepitheliomatous hyperplasia. PMID:26116841

  18. Experimental and Analytical Studies of Solar System Chemistry (United States)

    Burnett, Donald S.


    The cosmochemistry research funded by this grant resulted in the publications given in the attached Publication List. The research focused in three areas: (1) Experimental studies of trace element partitioning. (2) Studies of the minor element chemistry and O isotopic compositions of MgAlO4 spinels from Ca-Al-Rich Inclusions in carbonaceous chondrite meteorites, and (3) The abundances and chemical fractionations of Th and U in chondritic meteorites.

  19. Experimental Study of Explosion Limits of Refrigerants and Lubricants’ Mixture


    Shi, Y.Q.; Chen, Guangming; Chen, Q.


    The explosion limits of refrigerants and lubricants’ mixture were studied. The refrigerants like R161, R1234yf and R152a are combustible. Lubricants, to a certain extent, are combustion-supporting. In many actual conditions, lubricants and refrigerants are mixed together. In this paper, a test device which can be run automatically was established according to ASTM E681-09, and the explosive experimental of refrigerants and lubricants’ mixture in some ratio was studied. By altering the proport...

  20. Experimental Studies on Thermal and Electrical Properties of Platinum Nanofilms

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xing; ZHANG Qing-Guang; CAO Bing-Yang; FUJII Motoo; TAKAHASHI Koji; IKUTA Tatsuya


    @@ We experimentally studied the in-plane thermal and electrical properties of a suspended platinum nanofilm in thickness of 15 nm. The measured results show that the in-plane thermal conductivity, the electrical conductivity and the resistance-temperature coefficient of the studied nanofilm are much less than those of the bulk material,while the Lorenz number is greater than the bulk value.

  1. Quinoxaline polymers and copolymers derived from 1,4-bis(1'-naphthalenyloxalyl)benzene and their graphite composites. [polymer chemistry and polymer physics (United States)

    Port, W. S.


    Experimental studies were performed with new polyquinoxalines and their graphite composites. Four polymers were synthesized, and then were characterized with respect to their inherent viscosity, elemental chemical analysis, mechanical, and thermodynamic properties. Structural formulas of the polymers and their precursors are given; methods of synthesis are described; and specifically examined was the preparation of polymers from 3,3' diamino-benzidine from 1,4- and 1,3- bis ((1'-napthalenyl) oxalyl) benzene respectively. Also considered was the preparation of polyquinoxalines from poly (p-benzil), and 1,2- aryldiamines.

  2. Single-molecule conductance through multiple π-π-stacked benzene rings determined with direct electrode-to-benzene ring connections. (United States)

    Schneebeli, Severin T; Kamenetska, Maria; Cheng, Zhanling; Skouta, Rachid; Friesner, Richard A; Venkataraman, Latha; Breslow, Ronald


    Understanding electron transport across π-π-stacked systems will help to answer fundamental questions about biochemical redox processes and benefit the design of new materials and molecular devices. Herein we employed the STM break-junction technique to measure the single-molecule conductance of multiple π-π-stacked aromatic rings. We studied electron transport through up to four stacked benzene rings held together in an eclipsed fashion via a paracyclophane scaffold. We found that the strained hydrocarbons studied herein couple directly to gold electrodes during the measurements; hence, we did not require any heteroatom binding groups as electrical contacts. Density functional theory-based calculations suggest that the gold atoms of the electrodes bind to two neighboring carbon atoms of the outermost cyclophane benzene rings in η(2) fashion. Our measurements show an exponential decay of the conductance with an increasing number of stacked benzene rings, indicating a nonresonant tunneling mechanism. Furthermore, STM tip-substrate displacement data provide additional evidence that the electrodes bind to the outermost benzene rings of the π-π-stacked molecular wires.

  3. Experimental Studies of the Transport Parameters of Warm Dense Matter

    Energy Technology Data Exchange (ETDEWEB)

    Chouffani, Khalid [Idaho State Univ., Pocatello, ID (United States)


    There is a need to establish fundamental properties of matter and energy under extreme physical conditions. Although high energy density physics (HEDP) research spans a wide range of plasma conditions, there is one unifying regime that is of particular importance and complexity: that of warm dense matter, the transitional state between solid state condensed matter and energetic plasmas. Most laboratory experimental conditions, including inertial confinement implosion, fall into this regime. Because all aspects of laboratory-created high-energy-density plasmas transition through the warm dense matter regime, understanding the fundamental properties to determine how matter and energy interact in this regime is an important aspect of major research efforts in HEDP. Improved understanding of warm dense matter would have significant and wide-ranging impact on HEDP science, from helping to explain wire initiation studies on the Sandia Z machine to increasing the predictive power of inertial confinement fusion modeling. The central goal or objective of our proposed research is to experimentally determine the electrical resistivity, temperature, density, and average ionization state of a variety of materials in the warm dense matter regime, without the use of theoretical calculations. Since the lack of an accurate energy of state (EOS) model is primarily due to the lack of experimental data, we propose an experimental study of the transport coefficients of warm dense matter.

  4. Experimental and Theoretical Study on Pyrolysis of Isopsoralen

    Institute of Scientific and Technical Information of China (English)

    Jiu-zhong Yang; Feng Zhang; Liang-yuan Jia; Li-dong Zhang; Fei Qi; Hai-yan Fan; Ji-bao Cai


    The pyrolysis of isopsoralen was studied by synchrotron vacuum ultraviolet photoionization mass spectrometry at low pressure.The pyrolysis products were detected at different photon energies,the ratios of products to precursor were measured at various pyrolysis temperatures.The experimental results demonstrate that the main pyrolysis products are primary CO and sequential CO elimination products (C10H6O2 and C9H6O).The decomposition channels of isopsoralen were also studied by the density functional theory,then rate constants for competing pathways were calculated by the transition state theory.The dominant decomposition channels of isopsoralen and the molecular structures for corresponding products were identified bv combined experimental and theoretical studies.

  5. Experimental and Theoretical Studies in Hydrogen-Bonding Organocatalysis

    Directory of Open Access Journals (Sweden)

    Matej Žabka


    Full Text Available Chiral thioureas and squaramides are among the most prominent hydrogen-bond bifunctional organocatalysts now extensively used for various transformations, including aldol, Michael, Mannich and Diels-Alder reactions. More importantly, the experimental and computational study of the mode of activation has begun to attract considerable attention. Various experimental, spectroscopic and calculation methods are now frequently used, often as an integrated approach, to establish the reaction mechanism, the mode of activation or explain the stereochemical outcome of the reaction. This article comprises several case studies, sorted according to the method used in their study. The aim of this review is to give the investigators an overview of the methods currently utilized for mechanistic investigations in hydrogen-bonding organocatalysis.

  6. [Materials for the substantiation of the biological MAC of benzene]. (United States)

    Ulanova, I P; Avilova, G G; Karpukhina, E A; Karimova, L K; Boĭko, V I; Makar'eva, L M


    Relatively great amount of benzene-originated phenol, the presence of a definite relationship between phenol amount in the urine and benzene content in the air indicate that it is reasonable to use a phenol sample as an exposure test. To determine the intensity of benzene exposure, data on phenol content in the urine of people working at some big-tonnage enterprises has been analyzed. On the basis of the national and foreign literature data on the correlation between the phenol urine concentration and the level of benzene exposure a regression equation was deduced, which has made it possible to calculate phenol content in the urine on the level of average working day benzene concentration adopted in the USSR. This value equals 15 mg/l, which was proposed as a biological benzene MAC.

  7. Experimental FTIR and theoretical studies of gallic acid-acetonitrile clusters (United States)

    Hirun, Namon; Dokmaisrijan, Supaporn; Tantishaiyakul, Vimon


    Gallic acid (3,4,5-trihydroxybenzoic acid, GA) has many possible conformers depending on the orientations of its three OH and COOH groups. The biological activity of polyphenolic compounds has been demonstrated to depend on their conformational characteristics. Therefore, experimental FTIR and theoretical studies of the GA-solvent clusters were performed to investigate the possible most favored conformation of GA. Acetonitrile (ACN) was selected as the solvent since its spectrum did not interfere with the OH stretching bands of GA. Also of importance was that these OH groups, in addition to the carboxyl group, of the GA are the most likely groups to interact with receptors. The solution of GA in the ACN solution was measured and the complex OH bands were deconvoluted to four component bands. These component bands corresponded to the three OH bands on the benzene ring and a broad band which is a combination band of mainly the OH of the COOH group and the inter- and intramolecular H-bonds from the OH groups on the ring. The conformations, relative stabilities and vibrational analysis of the GA monomers and the GA-ACN clusters were investigated using the B3LYP/6-311++G(2d,2p) method. Conformational analysis of the GA monomer yielded four most possible conformers, GA-I, GA-II, GA-III and GA-IV. These conformers were subsequently used for the study of the GA:ACN clusters at the 1:1, 1:2 and 1:4 mole ratios. The IR spectra of the most stable structures of these clusters were simulated and the vibrational wavenumbers of the OH and C dbnd O groups were compared with those from the experiment. The FTIR component bands were comparable to the computed OH bands of the GA-I-(ACN) 2, GA-IV-(ACN) 2 and GA-I-(ACN) 4 clusters. Furthermore, the C dbnd O stretching bands and the bands in the regions of 1800-1000 cm -1 obtained by computing and the experiment were similar for these clusters. Thus, GA-I and GA-IV are the most preferable conformations of GA in ACN and perhaps in the

  8. Desorption kinetics of benzene in a sandy soil in the presence of powdered activated carbon. (United States)

    Choi, J-W; Kim, S-B; Kim, D-J


    Desorption kinetics of benzene was investigated with a modified biphasic desorption model in a sandy soil with five different powdered activated carbon (PAC) contents (0, 1, 2, 5, 10% w/w) as sorbents. Sorption experiments followed by series dilution desorption were conducted for each sorbent. Desorption of benzene was successively performed at two stages using deionized water and hexane. Modeling was performed on both desorption isotherm and desorption rate for water-induced desorption to elucidate the presence of sorption-desorption hysteresis and biphasic desorption and if present to quantify the desorption-resistant fraction (q (irr)) and labile fraction (F) of desorption site responsible for rapid process. Desorption isotherms revealed that sorption-desorption exhibited a severe hysteresis with a significant fraction of benzene being irreversibly adsorbed onto both pure sand and PAC, and that desorption-resistant fraction (q (irr)) increased with PAC content. Desorption kinetic modeling showed that desorption of benzene was biphasic with much higher (4-40 times) rate constant for rapid process (k (1)) than that for slow process (k (2)), and that the difference in the rate constant increased with PAC content. The labile fraction (F) of desorption site showed a decreasing tendency with PAC. The experimental results would provide valuable information on remediation methods for soils and groundwater contaminated with BTEX.

  9. Changes in DNA methylation patterns in subjects exposed to low-dose benzene. (United States)

    Bollati, Valentina; Baccarelli, Andrea; Hou, Lifang; Bonzini, Matteo; Fustinoni, Silvia; Cavallo, Domenico; Byun, Hyang-Min; Jiang, Jiayi; Marinelli, Barbara; Pesatori, Angela C; Bertazzi, Pier A; Yang, Allen S


    Aberrant DNA methylation patterns, including global hypomethylation, gene-specific hypermethylation/hypomethylation, and loss of imprinting (LOI), are common in acute myelogenous leukemia (AML) and other cancer tissues. We investigated for the first time whether such epigenetic changes are induced in healthy subjects by low-level exposure to benzene, a widespread pollutant associated with AML risk. Blood DNA samples and exposure data were obtained from subjects with different levels of benzene exposure, including 78 gas station attendants, 77 traffic police officers, and 58 unexposed referents in Milan, Italy (personal airborne benzene range, 0.20). This is the first human study to link altered DNA methylation, reproducing the aberrant epigenetic patterns found in malignant cells, to low-level carcinogen exposure.

  10. Experimental study of elementary collection efficiency of aerosols by spray: Design of the experimental device

    Energy Technology Data Exchange (ETDEWEB)

    Ducret, D.; Vendel, J.; Garrec. S.L.


    The safety of a nuclear power plant containment building, in which pressure and temperature could increase because of a overheating reactor accident, can be achieved by spraying water drops. The spray reduces the pressure and the temperature levels by condensation of steam on cold water drops. The more stringent thermodynamic conditions are a pressure of 5.10{sup 5} Pa (due to steam emission) and a temperature of 413 K. Moreover its energy dissipation function, the spray leads to the washout of fission product particles emitted in the reactor building atmosphere. The present study includes a large program devoted to the evaluation of realistic washout rates. The aim of this work is to develop experiments in order to determine the collection efficiency of aerosols by a single drop. To do this, the experimental device has to be designed with fundamental criteria:-Thermodynamic conditions have to be representative of post-accident atmosphere. Thermodynamic equilibrium has to be attained between the water drops and the gaseous phase. Thermophoretic, diffusiophoretic and mechanical effects have to be studied independently. Operating conditions have to be homogenous and constant during each experiment. This paper presents the design of the experimental device. In practice, the consequences on the design of each of the criteria given previously and the necessity of being representative of the real conditions will be described.

  11. Field-based and laboratory stable isotope probing surveys of the identities of both aerobic and anaerobic benzene-metabolizing microorganisms in freshwater sediment. (United States)

    Liou, J S-C; Derito, C M; Madsen, E L


    Laboratory incubations of coal-tar waste-contaminated sediment microbial communities under relatively controlled physiological conditions were used to interpret results of a field-based stable isotope probing (SIP) assay. Biodegradation activity of 13C-benzene was examined by GC/MS determination of net 13CO2 production and by GC headspace analysis of benzene loss. Key experimental variables were: the site of the assays (laboratory serum-bottle incubations and in situ field sediments), benzene concentration (10, 36 or 200 p.p.m. in laboratory assays), and physiological conditions (anaerobic with or without sulfate or nitrate additions versus aerobic headspace or the uncontrolled field). In anaerobic laboratory incubations of benzene at 10 p.p.m., greater than 60% of the substrate was eliminated within 15 days. During anaerobic incubations of 200 p.p.m. benzene (70 days), 0.9% benzene mineralization occurred. When benzene (36 p.p.m.) was added to sediment with air in the serum-bottle headspace, 14% of the initial 13C was mineralized to 13CO2 in 2.5 days. In the field experiment (178 microg 13C-benzene dosed to undisturbed sediments), net 13CO2 production reached 0.3% within 8.5 h. After isopycnic separation of 13C (heavy)-labelled DNA from the above biodegradation assays, sequencing of 13C-DNA clone libraries revealed a broad diversity of taxa involved in benzene metabolism and distinctive libraries for each biodegradation treatment. Perhaps most importantly, in the field SIP experiment the clone libraries produced were dominated by Pelomonas (betaproteobacteria) sequences similar to those found in the anaerobic 10 p.p.m. benzene laboratory experiment. These data indicate that the physiological conditions that prevail and govern in situ biodegradation of pollutants in the field may be interpreted by knowing the physiological preferences of potentially active populations.

  12. Experimental Vibration Study on the Healthy and Delaminated Composite Plates

    Energy Technology Data Exchange (ETDEWEB)

    Ullah, Israr; Sinha, Jyoti K, E-mail: [School of Mechanical, Aerospace and Civil Engineering, University of Manchester, Manchester M13 9PL (United Kingdom)


    Vibration based damage, in particular delamination detection, in the composite structures is an active research area. The present study is also on the dynamics of the composite plates with and without delamination based on the experimental study. The test plate made of E-glass fibre and epoxy resins has been used here. A piezo-electric shaker has been used to excite the composite plate and the acceleration responses were measured using the number of accelerometers. The dynamics of the delaminated composite plates were then compared with a healthy composite plate when the vibration experiments have been conducted at the lower modes. The paper will discuss the observations made on the measured vibration responses from both the healthy and the delaminated plates and the possibility of the delamination detection from the experimental vibration data.

  13. A Combined Theoretical and Experimental Study for Silver Electroplating (United States)

    Liu, Anmin; Ren, Xuefeng; An, Maozhong; Zhang, Jinqiu; Yang, Peixia; Wang, Bo; Zhu, Yongming; Wang, Chong


    A novel method combined theoretical and experimental study for environmental friendly silver electroplating was introduced. Quantum chemical calculations and molecular dynamic (MD) simulations were employed for predicting the behaviour and function of the complexing agents. Electronic properties, orbital information, and single point energies of the 5,5-dimethylhydantoin (DMH), nicotinic acid (NA), as well as their silver(I)-complexes were provided by quantum chemical calculations based on density functional theory (DFT). Adsorption behaviors of the agents on copper and silver surfaces were investigated using MD simulations. Basing on the data of quantum chemical calculations and MD simulations, we believed that DMH and NA could be the promising complexing agents for silver electroplating. The experimental results, including of electrochemical measurement and silver electroplating, further confirmed the above prediction. This efficient and versatile method thus opens a new window to study or design complexing agents for generalized metal electroplating and will vigorously promote the level of this research region.

  14. Lung Morphological Changes in Closed Chest Injury (an experimental study

    Directory of Open Access Journals (Sweden)

    A. M. Golubev


    Full Text Available Objective: to study lung morphological changes in a closed chest injury model in laboratory animals. Material and methods. Experiments were carried out in 30 male albino nonbred rats weighing 350—380 g. Closed chest injury was simulated, by exposing the chest of anesthetized rats to a 300-g metal cylinder falling from a height of 30 cm. The observation periods were 1, 3, 6, and 24 hours. Results. The signs of evident perivenular edema that was uncharas-teristic to acute respiratory distress syndrome induced by other causes are an important peculiarity of lung morphological changes in this experimental model of closed chest injury. Conclusion. The experimental studies clarified the pattern of lung morphological changes in the early period after closed chest injury. Key words: closed chest injury, pulmonary edema.

  15. Experimental studies toward the characterization of Inmetro's circulating water channel (United States)

    Santos, A. M.; Alho, A. T. P.; Garcia, D. A.; Farias, M. H.; Massari, P. L.; Silva, V. V. S.


    Circulating water channels are facilities which can be used for conducting environmental, metrological and engineering studies. The Brazilian National Institute of Metrology-INMETRO has a water channel of innovative design, and the present work deals with the prior experimental investigation of its hydrodynamics performance. By using the optical technique PIV - Particle Image Velocimetry, under certain conditions, the velocity profile behavior in a region inside the channel was analyzed in order to evaluate the scope of applicability of such bench.

  16. Experimental studies of occupation times in turbulent flows

    DEFF Research Database (Denmark)

    Mann, J.; Ott, Søren; Pécseli, H.L.;


    The motion of passively convected particles in turbulent flows is studied experimentally in approximately homogeneous and isotropic turbulent flows, generated in water by two moving grids. The simultaneous trajectories of many small passively convected, neutrally buoyant, polystyrene particles ar....... In the present formulation, the results of the analysis are relevant for understanding details in the feeding rate of micro-organisms in turbulent waters, for instance....

  17. Social Learning in a Human Society: An Experimental Study


    Hamdi, Maziyar; Solman, Grayden; Kingstone, Alan; Krishnamurthy, Vikram


    This paper presents an experimental study to investigate the learning and decision making behavior of individuals in a human society. Social learning is used as the mathematical basis for modelling interaction of individuals that aim to perform a perceptual task interactively. A psychology experiment was conducted on a group of undergraduate students at the University of British Columbia to examine whether the decision (action) of one individual affects the decision of the subsequent individu...

  18. Conditional vs. Voluntary Contribution Mechanism – An Experimental Study


    Reischmann, Andreas


    The Conditional Contribution Mechanism for public good provision gives all agents the possibility to condition their contribution on the total level of contribution provided by all agents. In this experimental study the mechanism's performance is compared to the performance of the Voluntary Contribution Mechanism. In an environment with binary contribution and linear valuations subjects play the mechanisms in a repeated setting. The mechanisms are compared in one case of complete informati...

  19. An experimental study of a pin-fin heat exchanger


    Ramthun, David L.


    Approved for public release; distribution is unlimited A detailed experimental study has been carried out on the heat transfer and pressure drop characteristics of a compact heat exchanger with pin fins. A modular wind-tunnel with a rectangular cross-section duct-flow area was constructed that would accommodate the heat exchanger test section with varying pin designs. The flow in the tunnel was achieved through a suction-type blower, and a leading entrance length section was added to achie...

  20. Experimental study on the pathogenesis of epithelial tumors (VI report)


    Fujiki, Hirota; Ichikawa, Koichi; Yamagiwa, Katsusaburo; Maruyama, Koshichiro; Lee, Kunsei; Fukuda,Tamotsu; Kinoshita, Riojun; Kashiwagi, Masatoshi; Ogawa, Juntaro


    The concept of cancer and inflammation has a long history. Virchow's irritation theory based on human cancer engendered the essential role of inflammation in carcinogenesis. Drs. Yamagiwa and Ichikawa first published a comprehensive paper entitled “Experimental study on the pathogenesis of epithelial tumors” (I report) in 1915 in German, and went on to publish five more reports (1915–1924) under the same title. They succeeded in demonstrating that inflammation is an important carcinogenic fac...

  1. Respecifying lab ethnography an ethnomethodological study of experimental physics

    CERN Document Server

    Sormani, Philippe


    Respecifying Lab Ethnography delivers the first ethnomethodological study of current experimental physics in action, describing the disciplinary orientation of lab work and exploring the discipline in its social order, formal stringency and skilful performance - in situ and in vivo. In bringing together two major strands of ethnomethodological inquiry, reflexive ethnography and video analysis, which have hitherto existed in parallel, Respecifying Lab Ethnography introduces a practice-based video analysis. In doing so, the book recasts conventional distinctions to shed fresh light on methodolog

  2. First principles computation of lattice energies of organic solids: the benzene crystal. (United States)

    Ringer, Ashley L; Sherrill, C David


    We provide a first-principles methodology to obtain converged results for the lattice energy of crystals of small, neutral organic molecules. In particular, we determine the lattice energy of crystalline benzene using an additive system based on the individual interaction energies of benzene dimers. Enthalpy corrections are estimated so that the lattice energy can be directly compared to the experimentally determined sublimation energy. Our best estimate of the sublimation energy is 49.4 kJ mol(-1), just over the typical experimentally reported values of 43-47 kJ mol(-1). Our results underscore the necessity of using highly correlated electronic structure methods to determine thermodynamic properties within chemical accuracy. The first coordination sphere contributes about 90 % of the total lattice energy, and the second coordination sphere contributes the remaining 10 %. Three-body interactions are determined to be negligible.

  3. Photocatalytic Oxidation of Gaseous Benzene under 185 nm UV Irradiation


    Haibao Huang; Xinguo Ye; Huiling Huang; Peng Hu; Lu Zhang; Leung, Dennis Y. C.


    Benzene is a toxic air pollutant and causes great harm to human being. Photocatalytic oxidation (PCO) has been frequently studied for benzene removal, however, its PCO efficiency is still very low and the photocatalysts are easy to be deactivated. To improve the efficiency and stability of PCO, UV lamps with partial 185 nm UV irradiation were used to activate photocatalysts (denoted as 185-PCO). Cobalt modified TiO2 (Co-TiO2) was developed to improve the PCO activity and eliminate ozone gener...

  4. Oxides Catalysts of Rare Earth and Transient Metal for Catalytic Oxidation of Benzene

    Institute of Scientific and Technical Information of China (English)

    Liang Kun; Li Rong; Chen Jianjun; Ma Jiantai


    The catalysts of CeO2 and the mixture of CeO2 and CuO were prepared, and the activities of these catalysts for completely oxidizing benzene were studied.The results show that the optimal proportion of CeO2/CuO is 6: 4.The highest temperature at which benzene was completely oxidized on these catalysts at different airspeed was measured.Compared these catalysts with the noble metal used, our catalysts had superiority in the resources and the industrial cost besides good activities.

  5. Ultrafast Photophysics of Star-Like Molecules with Benzene and Triazine Core

    Institute of Scientific and Technical Information of China (English)

    FENG Wen-Ke; KONG sheng; XIAO Li-Xin; MENG Kang; WANG Shu-Feng; GONG Qi-Huang


    Static and transient spectroscopic characters of newly synthesized start-like molecules,1,3,5-tri(10-butyl-3-propenyl-10H-phenothiazine)-benzene(TP3B)and 2,4,6-tri(10-butyl-3-propenyl-10H-phenothiazine)-[1,3,5]triazine(TP3T),are studied using static,picosecond fluorescence and femtosecond transient absorption spectroscopy.The results show that when the benzene group is in the center,a large conjugation system is formed,while a fast electron transfer process happens when the center group is triazine.

  6. Irradiated Benzene Ice Provides Clues to Meteoritic Organic Chemistry (United States)

    Callahan, Michael Patrick; Gerakines, Perry Alexander; Martin, Mildred G.; Hudson, Reggie L.; Peeters, Zan


    Aromatic hydrocarbons account for a significant portion of the organic matter in carbonaceous chondrite meteorites, as a component of both the low molecular weight, solvent-extractable compounds and the insoluble organic macromolecular material. Previous work has suggested that the aromatic compounds in carbonaceous chondrites may have originated in the radiation-processed icy mantles of interstellar dust grains. Here we report new studies of the organic residue made from benzene irradiated at 19 K by 0.8 MeV protons. Polyphenyls with up to four rings were unambiguously identified in the residue by gas chromatography-mass spectrometry. Atmospheric pressure photoionization Fourier transform mass spectrometry was used to determine molecular composition, and accurate mass measurements suggested the presence of polyphenyls, partially hydrogenated polyphenyls, and other complex aromatic compounds. The profile of low molecular weight compounds in the residue compared well with extracts from the Murchison and Orgueil meteorites. These results are consistent with the possibility that solid phase radiation chemistry of benzene produced some of the complex aromatics found in meteorites.

  7. Separation of Benzene and Cyclohexane by Batch Extractive Distillation

    Institute of Scientific and Technical Information of China (English)

    XU Jiao; ZHANG Weijiang; GUI Xia


    Azeotropic liquid mixture cannot be separated by conventional distillation. But extractive distillation or combination of the two can be valid for them. An experiment to separate benzene and cyclohexane by batch extractive distillation was carried out with N, N-dimethylformide (DMF), dimethyl sulfoxide (DMSO) and their mixture as extractive solvent. The effect of the operation parameterssuch as solvent flow rate and reflux ratio on the separation was studied under the same operating conditions. The results show that the separation effect was improved with the increase of solvent flow rate and the reflux ratio; all the three extractive solvents can separate benzene and cyclohexane, with DMF being the most efficient one, the mixture the second, and DMSO the least. In the experiment the best operation conditions are with DMF as extractive solvent, the solvent flow rate being 12.33 mL/min, and the reflux ratio being 6. As a result, we can get cyclohexane from the top of tower with the average product content being 86.98%, and its recovering ratio being 83.10%.

  8. Chemical accuracy from quantum Monte Carlo for the benzene dimer

    Energy Technology Data Exchange (ETDEWEB)

    Azadi, Sam, E-mail: [Department of Earth Science and Thomas Young Centre, University College London, London WC1E 6BT (United Kingdom); Cohen, R. E. [London Centre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom and Extreme Materials Initiative, Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015 (United States)


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

  9. Analyzing Benzene and Cyclohexane Emulsion Droplet Collisions on Ultramicroelectrodes. (United States)

    Li, Yan; Deng, Haiqiang; Dick, Jeffrey E; Bard, Allen J


    We report the collisions of single emulsion oil droplets with extremely low dielectric constants (e.g., benzene, ε of 2.27, or cyclohexane, ε of 2.02) as studied via emulsion droplet reactor (EDR) on an ultramicroelectrode (UME). By applying appropriate potentials to the UME, we observed the electrochemical effects of single-collision signals from the bulk electrolysis of single emulsion droplets. Different hydrophobic redox species (ferrocene, decamethyl-ferrocene, or metalloporphyrin) were trapped in a mixed benzene (or cyclohexane) oil-in-water emulsion using an ionic liquid as the supporting electrolyte and emulsifier. The emulsions were prepared using ultrasonic processing. Spike-like responses were observed in each i-t response due to the complete electrolysis of all of the above-mentioned redox species within the droplet. On the basis of these single-particle collision results, the collision frequency, size distribution, i-t decay behavior of the emulsion droplets, and possible mechanisms are analyzed and discussed. This work demonstrated that bulk electrolysis can be achieved in a few seconds in these attoliter reactors, suggesting many applications, such as analysis and electrosynthesis in low dielectric constant solvents, which have a much broader potential window.

  10. Physiological and phylogenetic characterization of a stable chlorate-reducing benzene-degrading microbial community

    NARCIS (Netherlands)

    Weelink, S.A.B.; Tan, N.C.G.; Broeke, ten H.; Doesburg, van W.C.J.; Langenhoff, A.A.M.; Gerritse, J.; Stams, A.J.M.


    stable anoxic enrichment culture was obtained that degraded benzene with chlorate as an electron acceptor. The benzene degradation rate was 1.65 mM benzene per day, which is similar to reported aerobic benzene degradation rates but 20¿1650 times higher than reported for anaerobic benzene degradation

  11. Ways of reducing the bromine numbers of benzene for nitration with the use of the piperylene additive

    Energy Technology Data Exchange (ETDEWEB)

    Kolyandr, L.Ya.; Litvinenko, A.M.; Mastyukov, V.A.; Potapchenko, A.A.; Savikkova, M.T.; Shoherbakova, T.G.; Shuzhenko, E.A.; Titarenko, V.G.; Tkachenko, L.A.


    To study the diminution of the bromine numbers of benzene for nitration, an investigation has been made of the impurities according to the fractions of the tests of benzene production of three coke and chemical works: the works in Makeev-a, ka, Bagleisk and Yenakievo. It has been found that when the piperylene additive is used, the value of the bromine numbers of benzene for nitration is determined, in the main, not by the piperylenes removed during purification. When the intermediate BT fractions are not sufficiently clearly selected, the value of the bromine numbers of benzene is influenced also by the impurities which are concentrated in its terminal fractions. To radically remove piperylenes, it is necessary to improve the contact between the acid and the fraction being purified; this is attained by intensifying mixing and lengthening the purification process.

  12. On the Formation of Benzoic Acid and Higher Order Benzene Carboxylic Acids in Interstellar Model Ices grains (United States)

    McMurtry, Brandon M.; Saito, Sean E. J.; Turner, Andrew M.; Chakravarty, Harish K.; Kaiser, Ralf I.


    With a binary ice mixture of benzene (C6H6) and carbon dioxide (CO2) at 10 K under contamination-free ultrahigh vacuum conditions, the formation of benzene carboxylic acids in interstellar ice grains was studied. Fourier transform infrared spectroscopy was used to probe for the formation of new species during the chemical processing of the ice mixture and during the following temperature-programmed desorption. Newly formed benzene carboxylic acid species, i.e., benzoic acid, as well as meta- and para-benzene dicarboxylic acid, were assigned using newly emerging bands in the infrared spectrum; a reaction mechanism, along with rate constants, was proposed utilizing the kinetic fitting of the coupled differential equations.

  13. Directing experimental biology: a case study in mitochondrial biogenesis.

    Directory of Open Access Journals (Sweden)

    Matthew A Hibbs


    Full Text Available Computational approaches have promised to organize collections of functional genomics data into testable predictions of gene and protein involvement in biological processes and pathways. However, few such predictions have been experimentally validated on a large scale, leaving many bioinformatic methods unproven and underutilized in the biology community. Further, it remains unclear what biological concerns should be taken into account when using computational methods to drive real-world experimental efforts. To investigate these concerns and to establish the utility of computational predictions of gene function, we experimentally tested hundreds of predictions generated from an ensemble of three complementary methods for the process of mitochondrial organization and biogenesis in Saccharomyces cerevisiae. The biological data with respect to the mitochondria are presented in a companion manuscript published in PLoS Genetics (doi:10.1371/journal.pgen.1000407. Here we analyze and explore the results of this study that are broadly applicable for computationalists applying gene function prediction techniques, including a new experimental comparison with 48 genes representing the genomic background. Our study leads to several conclusions that are important to consider when driving laboratory investigations using computational prediction approaches. While most genes in yeast are already known to participate in at least one biological process, we confirm that genes with known functions can still be strong candidates for annotation of additional gene functions. We find that different analysis techniques and different underlying data can both greatly affect the types of functional predictions produced by computational methods. This diversity allows an ensemble of techniques to substantially broaden the biological scope and breadth of predictions. We also find that performing prediction and validation steps iteratively allows us to more completely

  14. Calculations of Hyperpolarizabilities for Para-disubstituted Benzenes with the QSPR

    Institute of Scientific and Technical Information of China (English)

    Xian Dong ZENG; Xuan XU; Bing Feng WANG; Bing Can WANG


    A quantitative structure-property relationship (QSPR) was made for the prediction of the hyperpolarizabilities(β) of para-disubstituted benzenes with the nonlinear optical properties, and the βcal2 calculated by this model accorded better with the experimental values (βexpt) compared with theβcal1 calculated at the CPHF/6-31G*//HF/STO-3G level of theory, especially whenβ was big.

  15. Numerical and experimental study of an Archimedean Screw Generator (United States)

    Dellinger, G.; Garambois, P.-A.; Dufresne, M.; Terfous, A.; Vazquez, J.; Ghenaim, A.


    Finding new, safe and renewable energy is becoming more and more of a priority with global warming. One solution that is gaining popularity is the Archimedean Screw Generator (ASG). This kind of hydroelectric plant allows transforming potential energy of a fluid into mechanical energy and is convenient for low-head hydraulic sites. As it is a new and growing technology, there are few references dealing with their design and performance optimization. The present contribution proposes to investigate experimentally and numerically the ASG performances. The experimental study is performed for various flow conditions and a laboratory scale screw device installed at the fluid mechanics laboratory of the INSA of Strasbourg. The first results show that the screw efficiencies are higher than 80% for various hydraulic conditions. In order to study the structure of 3D turbulent flows and energy losses in a screw, the 3D Navier Stokes equations are solved with the k-w SST turbulence model. The exact geometry of the laboratory-scale screw was used in these simulations. Interestingly, the modeled values of efficiency are in fairly good agreement with experimental results while any friction coefficient is involved.

  16. Experimental study and numerical simulation of evacuation from a dormitory (United States)

    Lei, Wenjun; Li, Angui; Gao, Ran; Zhou, Ning; Mei, Sen; Tian, Zhenguo


    The evacuation process of students from a dormitory is investigated by both experiment and modeling. We investigate the video record of pedestrian movement in a dormitory, and find some typical characteristics of evacuation, including continuous pedestrian flow, mass behavior and so on. Based on the experimental observation, we found that simulation results considering pre-movement time are closer to the experimental results. With the model considering pre-movement time, we simulate the evacuation process and compare the simulation results with the experimental results, and find that they agree with each other closely. The crowd massing phenomenon is conducted in this paper. It is found that different crowd massing phenomena will emerge due to different desired velocities. The crowd massing phenomenon could be more serious with the increase of the desired velocity. In this study, we also found the faster-is-slower effect. When the positive effect produced by increasing the desired velocity is not sufficient for making up for its negative effect, the phenomenon of the greater the desired velocity the longer the time required for evacuation will emerge. From the video record, it can be observed that the mass behavior is obvious during the evacuation process. And the mass phenomenon could also be found in simulation. The results obtained from our study are also suitable to all these buildings in which both living and resting areas occupy the majority space, such as dormitories, residential buildings, hotels (restaurants) and so on.

  17. Experimental study of hydronic panels system and its environment

    Energy Technology Data Exchange (ETDEWEB)

    Fonseca Diaz, Nestor, E-mail: [University of Liege Belgium, Thermodynamics Laboratory, Campus du Sart Tilman, Bat: B49 - P33, B-4000 Liege (Belgium); Universidad Tecnologica de Pereira, Facultad de Ingenieria Mecanica (Colombia)


    An experimental analysis of hydronic cooling or heating ceiling panels coupled to the building is present in this investigation as a part of the commissioning study of this system. Two test chambers are adapted in a way to reproduce the interaction of the system to the building (windows, internal thermal loads distribution, building structure and ventilation). A series of experimental tests were performed in which the main objective is to observe the influence of parameters such as the water mass flow rate, supply water temperature, thermal load distribution, window and ventilation system effects on the hydronic ceiling capacity and comfort conditions. Test results show that the influence of asymmetric surfaces temperatures inside the room, especially the window effect is not negligible. Then, it is clear that the cooling hydronic ceiling must be evaluated coupled to the building systems and structure.

  18. Experimental study of hydronic panels system and its environment

    Energy Technology Data Exchange (ETDEWEB)

    Diaz, Nestor Fonseca [University of Liege Belgium, Thermodynamics Laboratory, Campus du Sart Tilman, Bat: B49 - P33, B-4000 Liege (Belgium); Universidad Tecnologica de Pereira, Facultad de Ingenieria Mecanica (Colombia)


    An experimental analysis of hydronic cooling or heating ceiling panels coupled to the building is present in this investigation as a part of the commissioning study of this system. Two test chambers are adapted in a way to reproduce the interaction of the system to the building (windows, internal thermal loads distribution, building structure and ventilation). A series of experimental tests were performed in which the main objective is to observe the influence of parameters such as the water mass flow rate, supply water temperature, thermal load distribution, window and ventilation system effects on the hydronic ceiling capacity and comfort conditions. Test results show that the influence of asymmetric surfaces temperatures inside the room, especially the window effect is not negligible. Then, it is clear that the cooling hydronic ceiling must be evaluated coupled to the building systems and structure. (author)

  19. Experimental Study of Sediment Incipience Under Complex Flows

    Institute of Scientific and Technical Information of China (English)

    LIU Chunrong; DENG Liying; HUANG Zhenhua; HUHE Aode


    Sediment incipience under flows passing a backward-facing step was studied. A series of experiments were conducted to measure scouring depth, probability of sediment incipience, and instantaneous flow velocity field downstream of a backward-facing step. Instantaneous flow velocity fields were measured by using Particle Image Velocimetry (PIV), and an image processing method for determining probability of sediment incipience was employed to analyze the experimental data.The experimental results showed that the probability of sediment incipience was the highest near the reattachment point, even though the near-wall instantaneous flow velocity and the Reynolds stress were both much higher further downstream of the backward-facing step. The possible mechanisms are discussed for the sediment incipience near the reattachment point.

  20. Experimental study of effect of stenosis geometry on flow parameters

    Directory of Open Access Journals (Sweden)

    Veselý Ondřej


    Full Text Available A stenosis is a narrowing in a tubular organ or structure. In medicine, vessel stenosis poses health risks for people. In this work, experimental investigations of pressure loss coefficient for varying stenosis eccentricity and shape were performed. Five models of different geometry were studied; all models were stenosis of 75 % area reduction. The flow conditions approximate physiological flow. The measuring range of Reynolds number was from 130 to 2730, measured values of pressure loss coefficient were from 12 to 20. The steady experimental results indicated that static pressure loss coefficient is affected by the shape of stenosis, but it was affected more significantly by the eccentricity. Visualization experiments have been performed in Polycarbonate models.


    Directory of Open Access Journals (Sweden)

    I. V. Kudriavtsev


    Full Text Available Abstract. This review is focused on analysis of currently used flow cytometric methods designed foridentifying apoptotic cells in various invertebrate and vertebrate species. Apoptosis can be characterized by stage-specific morphological and biochemical changes that are typical to all kinds of eukaryotic cells. In this article, we consider different techniques of apoptosis detection based on assessment of cellular morphology and plasma membrane alterations, activation of intracellular enzymes and components of a caspase cascade, as well as DNA fragmentation and failure of mitochondrial transmembrane potential, as assessed in various animal groups. Apoptosis recognized as a key mechanism aiming at maintenance of cellular homeostasis in multicellular organisms, and such investigations represent a necessary component of fundamental and applied studies in diverse fields of experimental biology and immunology. A broad spectrum of apoptosis markers isused, and the preference is given to optimal approaches, as determined by experimental tasks, and technical opportunities of the laboratory.

  2. Experimental study of high temperature particle dropping in coolant liquid

    Institute of Scientific and Technical Information of China (English)

    LI Tianshu; YANG Yanhua; LI Xiaoyan; HU Zhihua


    A series of experiments of the premixing stage of fuel-coolant interactions (FCI), namely the particles falling into water, were carried out. The force on the particles during the course of falling has been studied. The dropping character of hot particle was influenced by three main parameters, i.e., particle temperature, particle diameter and coolant subcooling that varied over a wide range. A high-speed camera recorded the falling speed of the particle and the moving curves were obtained. The experimental results showed that for the film boiling on the surface of particle and water, the temperature increase of either particle or coolant would slow down the particle falling velocity. The falling velocity of particle in small diameter is lower than that of the bigger particle. The present work can provide an experimental foundation for further investigation of high-speed transient evaporation heat transfer.

  3. Experimental Studies on Combustion Characteristics of Mixed Municipal Solid Waste

    Institute of Scientific and Technical Information of China (English)

    Fan Jiang; Zhonggang Pan; Shi Liu; Haigang Wang


    In our country, municipal solid wastes (MSW) are always burnt in their original forms and only a few pretreatments are taken. Therefore it is vital to study the combustion characteristics of mixed waste. In this paper,thermogravimetric analysis and a lab scale fluidized bed facility were used as experimental means. The data in two different experimental systems were introduced and compared. It took MSW 3~3.5 rain to burn out in FB, but in thermogravimetric analyzer, the time is 20~25 min. It can be concluded that, in general, the behavior of a mixture of waste in TGA can be expressed by simple combination of individual components of the waste mixtures.Only minor deviations from the rule were observed. Yet, in Fluidized Bed, it was found that, for some mixtures,there was interference among the components during fluidized bed combustion.

  4. Experimental study of critical flow of water at supercritical pressure

    Institute of Scientific and Technical Information of China (English)

    Yuzhou CHEN; Chunsheng YANG; Shuming ZHANG; Minfu ZHAO; Kaiwen DU; Xu CHENG


    Experimental studies of the critical flow of water were conducted under steady-state conditions with a nozzle 1.41mm in diameter and 4.35 mm in length, covering the inlet pressure range of 22.1-26.8 MPa and inlet temperature range of 38^74°C. The parametric trend of the flow rate was investigated, and the experimental data were compared with the predictions of the homogeneous equilibrium model, the Bernoulli correlation, and the models used in the reactor safety analysis code RELAP5/ MOD3.3. It is concluded that in the near or beyond pseudo-critical region, thermal-dynamic equilibrium is dominant, and at a lower temperature, choking does not occur. The onset of the choking condition is not predicted reasonably by the RELAP5 code.

  5. Experimental and theoretical studies on visible light attenuation in water

    CERN Document Server

    Simpson, A; Cho, H J; Liu, H


    In this study we describe lab experiments on determining the above water reflectance Rrs coefficient, and the water attenuation coefficient Kd for fresh water. Different types of screens (totally absorbent, gray, etc.) were submerged in water (0-0.6 m) and illuminated from outside. The spectral density of the water leaving radiance was measured for different depths. The results were ran by a code which took into account the geometry of the incident irradiation, the geometry of the screen under water, and boundary conditions at the water surface provided by the radiation transfer theory. From the experimental data and our model we obtain the spectral distribution of the attenuation coefficient for fresh water and compared it with other data in literature. These experiments, performed in the Nonlinear Wave Lab at ERAU# represent just a preliminary calibration of the experimental protocol. More tests with water of different degrees of turbidity, and possibly wave filed at the water surface are in progress and wi...

  6. Electrochemistry of chlorogenic acid: experimental and theoretical studies

    Energy Technology Data Exchange (ETDEWEB)

    Namazian, Mansoor [Department of Chemistry, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of)]. E-mail:; Zare, Hamid R. [Department of Chemistry, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of)


    Cyclic voltammetry, chronoamperometry and rotating disk electrode voltammetry as well as quantum chemical methods, are used for electrochemical study of chlorogenic acid, as an important biological molecule. The standard formal potential, diffusion coefficient, and heterogeneous electron transfer rate constant of chlorogenic acid in aqueous solution are investigated. Acidic dissociation constant of chlorogenic acid is also obtained. Quantum mechanical calculations on oxidation of chlorogenic acid in aqueous solution, using density functional theory are presented. The change of Gibbs free energy and entropy of oxidation of chlorogenic acid are calculated using thermochemistry calculations. The calculations in aqueous solution are carried out with the use of polarizable continuum solvation method. Theoretical standard electrode potential of chlorogenic acid is achieved to be 0.580 V versus standard calomel electrode (SCE) which is in agreement with the experimental value of 0.617 V obtained experimentally in this work. The difference is consistent with the values we previously reported for other quinone derivatives.

  7. Design and Experimental Study on Spinning Solid Rocket Motor (United States)

    Xue, Heng; Jiang, Chunlan; Wang, Zaicheng

    The study on spinning solid rocket motor (SRM) which used as power plant of twice throwing structure of aerial submunition was introduced. This kind of SRM which with the structure of tangential multi-nozzle consists of a combustion chamber, propellant charge, 4 tangential nozzles, ignition device, etc. Grain design, structure design and prediction of interior ballistic performance were described, and problem which need mainly considered in design were analyzed comprehensively. Finally, in order to research working performance of the SRM, measure pressure-time curve and its speed, static test and dynamic test were conducted respectively. And then calculated values and experimental data were compared and analyzed. The results indicate that the designed motor operates normally, and the stable performance of interior ballistic meet demands. And experimental results have the guidance meaning for the pre-research design of SRM.

  8. An experimental study on recovering heat from domestic drain water (United States)

    Ramadan, Mohamad; Al Shaer, Ali; Haddad, Ahmad; Khaled, Mahmoud


    This paper concerns an experimental study on a system of heat recovery applied to domestic drain water pipes. The concept suggested consists of using the heat still present in the drain water as a preheating/heating source to the cold water supply of the building. To proceed, an appropriate experimental setup is developed and a coil heat exchanger is used as heat transfer device in the recovery system. Several scenarios are simulated and corresponding parameters are recorded and analyzed. It was shown that the suggested recovery concept can considerably preheat the cold water supply and then decrease the energy consumption. Particularly, up to 8.6 kW of heat were recovered when the cold water supply is initially at 3 °C.

  9. New experimental studies of the production of 44Ti (United States)

    Robertson, Daniel; Collon, Philippe; Goerres, Joachim; Wiescher, Michael; Becker, Hans Werner


    The main production reaction of 44Ti observed in core collapse supernovae is the 40Ca(α,γ)44Ti reaction. A number of different experimental studies have been performed over the last years to determine the stellar reaction rate. These measurements were based on in-beam gamma spectroscopy techniques, accelerator mass spectrometer (AMS) techniques, and inverse reaction techniques with a recoil separator for separating and detecting the reaction products. The experimental results showed drastic differences. New experiments have been performed at the DTL Bochum and at the NSL Notre Dame using gamma spectroscopy and AMS techniques, respectively to investigate the reaction and the present discrepancies in the predictions. The results of the experiments will be presented and the impact on the reaction rate will be discussed.

  10. [Morphological manifestations of systemic atherosclerosis found in fundus (experimental study)]. (United States)

    Budzinskaia, M V; Fedorov, A A; Pliukhova, A A; Voevodina, T M; Balatskaia, N V


    Results of angiography and morphology of 32 eyes (16 chinchilla rabbits) with experimental atherosclerosis are presented. N.N. Anichkov and S.S. Khalatova experimental hypercholesterolemia model (1912) was used. The animals were divided into the following groups: initial and advanced atherosclerosis, control group, follow-up 3 and 6 months. After 3 months progressive reduction of perfused retinal vessels and early degenerative changes of neurons and photoreceptors were found. In 6 months these changes became more significant and generalized. Due to ongoing small vessel reduction blood flow went to the major vessels and changed its distribution followed by ischemia of adjacent retina. No changes in choriocapillary layer and retinal pigment epithelium were found in any of groups studied.

  11. Experimental and modeling study of the oxidation of xylenes

    CERN Document Server

    Battin-Leclerc, F; Glaude, P A; Belmekki, N; Battin-Leclerc, Fr\\'{e}d\\'{e}rique; Bounaceur, Roda; Glaude, Pierre-Alexandre; Belmekki, Najib


    This paper describes an experimental and modeling study of the oxidation of the three isomers of xylene (ortho-, meta- and para-xylenes). For each compound, ignition delay times of hydrocarbon-oxygen-argon mixtures with fuel equivalence ratios from 0.5 to 2 were measured behind reflected shock waves for temperatures from 1330 to 1800 K and pressures from 6.7 to 9 bar. The results show a similar reactivity for the three isomers. A detailed kinetic mechanism has been proposed, which reproduces our experimental results, as well as some literature data obtained in a plug flow reactor at 1155 K showing a clear difference of reactivity between the three isomers of xylene. The main reaction paths have been determined by sensitivity and flux analyses and have allowed the differences of reactivity to be explained.

  12. Experimental and theoretical study of metal combustion in oxygen flows

    CERN Document Server

    El-Rabii, Hazem; Muller, Maryse


    The effects of oxygen flow speed and pressure on the iron and mild steel combustion are investigated experimentally and theoretically. The studied specimens are vertical cylindrical rods subjected to an axial oxygen flow and ignited at the upper end by laser irradiation. Three main stages of the combustion process have been identified experimentally: (1) Induction period, during which the rod is heated until an intensive metal oxidation begins at its upper end; (2) Static combustion, during which a laminar liquid "cap" slowly grows on the upper rod end; and, after the liquid cap detachment from the sample, (3) Dynamic combustion, which is characterized by a rapid metal consumption and turbulent liquid motions. An analytical description of these stages is given. In particular, a model of the dynamic combustion is constructed based on the turbulent oxygen transport through the liquid metal-oxide flow. This model yields a simple expression for the fraction of metal burned in the process, and allows one to calcul...

  13. Technological issues and experimental design of gene association studies. (United States)

    Distefano, Johanna K; Taverna, Darin M


    Genome-wide association studies (GWAS), in which thousands of single-nucleotide polymorphisms (SNPs) spanning the genome are genotyped in individuals who are phenotypically well characterized, -currently represent the most popular strategy for identifying gene regions associated with common -diseases and related quantitative traits. Improvements in technology and throughput capability, development of powerful statistical tools, and more widespread acceptance of pooling-based genotyping approaches have led to greater utilization of GWAS in human genetics research. However, important considerations for optimal experimental design, including selection of the most appropriate genotyping platform, can enhance the utility of the approach even further. This chapter reviews experimental and technological issues that may affect the success of GWAS findings and proposes strategies for developing the most comprehensive, logical, and cost-effective approaches for genotyping given the population of interest.

  14. Experimental Study on Plasma Surface Treatment of Capacitors Film (United States)

    Ling, Dai; Ting, Yin; Fuchang, Lin; Fei, Yan

    Plasma surface treatment is an optional way to change the electrical performance of the film capacitors used widely in pulse power application. This paper presents the experimental study of glow discharge plasma treatment to polyphenylene sulfide (PPS) film. By using infrared spectra and scanning electron microscope (SEM), the chemical component and microstructure of material surface has detected to be changed with different treatment strength and various discharge gas. After treatment, the film surface tends to be rougher and some sorts of polar radicals or groups found to be introduced. But there is no obvious change of the electrical strength of the film. At last, theoretical analysis has been carried out with polypropylene film experimental treatment results in author's former work.

  15. On the proper study design applicable to experimental balneology (United States)

    Varga, Csaba


    The simple message of this paper is that it is the high time to reevaluate the strategies and optimize the efforts for investigation of thermal (spa) waters. Several articles trying to clear mode of action of medicinal waters have been published up to now. Almost all studies apply the unproven hypothesis, namely the inorganic ingredients are in close connection with healing effects of bathing. Change of paradigm would be highly necessary in this field taking into consideration the presence of several biologically active organic substances in these waters. A successful design for experimental mechanistic studies is approved.

  16. On the proper study design applicable to experimental balneology. (United States)

    Varga, Csaba


    The simple message of this paper is that it is the high time to reevaluate the strategies and optimize the efforts for investigation of thermal (spa) waters. Several articles trying to clear mode of action of medicinal waters have been published up to now. Almost all studies apply the unproven hypothesis, namely the inorganic ingredients are in close connection with healing effects of bathing. Change of paradigm would be highly necessary in this field taking into consideration the presence of several biologically active organic substances in these waters. A successful design for experimental mechanistic studies is approved.

  17. Experimental Study on the WavePiston Wave Energy Converter

    DEFF Research Database (Denmark)

    Pecher, Arthur; Kofoed, Jens Peter; Angelelli, E.

    This report presents the results of an experimental study of the power performance of the WavePiston wave energy converter. It focuses mainly on evaluating the power generating capabilities of the device and the effect of the following issues: Scaling ratios PTO loading Wave height and wave period...... dependency Oblique incoming waves Distance between plates During the study, the model supplied by the client, WavePiston, has been rigorously tested as all the anticipated tests have been done thoroughly and during all tests, good quality data has been obtained from all the sensors....

  18. Confined High Strength Concrete Columns: An Experimental Study

    Directory of Open Access Journals (Sweden)

    Jagannathan Saravanan


    Full Text Available Problem statement: An experimental study on GFRP confined high strength concrete columns has been carried out with a view to evaluate its performances under uni-axial compression in terms of load and deformation capacity. Approach: High strength concrete columns strengthened with different configuration and stiffness of GFRP wraps were tested under axial compression until failure. Their response evaluated at different load levels. Results: The test results clearly indicated GFRP wrapped high strength concrete columns exhibit enhances performance. Conclusion: The study concluded that the three GFRP materials attempted UDC GFRP provided the maximum benefit with respect to load and deformation.

  19. Red emitting NLOphoric 3-styryl coumarins: Experimental and computational studies (United States)

    Tathe, Abhinav B.; Sekar, Nagaiyan


    The coumarin molecules are versatile fluorophores and can be modified synthetically to give desired properties. The molecules studied have 4-cyano group as an assistance to original chromophore and imparts a red shift. These coumarins were expected to show good non-linear optical (NLO) properties. The experimental and theoretical methods were employed to determine their NLO properties. Directional components of hyperpolarizabilities were calculated and showed a variation according to the placement of electron pulling groups. Studied molecules show a very high (494-794 times of urea) total first order hyperpolarizability. The NLO properties of the molecules were found to be solvent dependant.

  20. Experimental Study of Mechanistic Acid Deconstruction of Lignin

    Energy Technology Data Exchange (ETDEWEB)

    Sturgeon, M.; Kim, S.; Chmely, S. C.; Katahira, R.; Foust, T. D.; Beckham, G. T.


    Lignin is a major component of biomass, which remains highly underutilized in selective biomass conversion strategies to renewable fuels and chemicals. Here we are interested in studying the mechanisms related to the acid deconstruction of lignin with a combined theoretical and experimental approach. Quantum mechanical calculations were employed to elucidate possible deconstruction mechanisms with transition state theory. Model dimers, imitating H, S, and G lignins, were synthesized with the most abundant {beta} - O - 4 linkage in lignin. These compounds were then depolymerized using various acids and at different operating conditions. The deconstruction products were analyzed to complement the QM studies and investigate proposed mechanisms.

  1. Game theory and experimental games the study of strategic interaction

    CERN Document Server

    Colman, Andrew M


    Game Theory and Experimental Games: The Study of Strategic Interaction is a critical survey of the essential ideas of game theory and the findings of empirical research on strategic interaction. Some experiments using lifelike simulations of familiar kinds of strategic interactions are presented, and applications of game theory to the study of voting, the theory of evolution, and moral philosophy are discussed.Comprised of 13 chapters, this volume begins with an informal definition of game theory and an outline of the types of social situations to which it applies. Games of skill, games of cha

  2. Combustion behaviour of pulverised wood - Numerical and experimental studies

    Energy Technology Data Exchange (ETDEWEB)

    Lixin Tao [TPS Termiska Processer AB, Nykoeping (Sweden)


    This report presents the experimental results achieved in an on-going project financed by STEM (Energimyndigheten) within the research program 'Gasification and combustion of solid fuels', during the first phase of the project (2001-03-05 to 2002-03-05). The project is a collaboration project between LTH and TPS on combined numerical modelling/experimental investigation on combustion of pulverised wood. Particularly TPS carry out the experimental investigation in a laboratory vertical furnace. During the project, the experimental rig has been developed. The experimental furnace has an inner diameter of 0.25 m and a height of 4 m. A pulverised wood flame is established using an axial burner that is installed on the top of the furnace. Experimental study on a selected pulverised wood with determined size distribution and anisotropy character has been carried out in this furnace. During the experiment, the wall temperatures of the furnace were continuously measured using 8 thermocouples of type K that are installed on the wall with a spacing about 0.5 m. The gas temperatures in the furnace were monitored using 5 fixed suction pyrometers that are placed along the centre of the furnace. At the bottom of the furnace, a fixed gas-sampling probe was installed. The flue gas concentrations were continuously monitored with on-line gas analysers. The extent of combustion was measured through the analysis of sampled gaseous products and condensable solid products. A movable liquid quench probe was used to carry out the gas and solid sampling through a number of sampling holes that are opened along the furnace wall. The quench liquor used is an alkaline water solution containing a small amount of a detergent to dissolve HCN and tar. The quench liquor and solid samples were separated and collected in a knockout pot. The gas was filtered and passed through two bubblers with acidic solution to collect NH{sub 3}. The gas concentrations were then analysed with on-line gas

  3. Chemometric Study of the Ex Situ Underground Coal Gasification Wastewater Experimental Data. (United States)

    Smoliński, Adam; Stańczyk, Krzysztof; Kapusta, Krzysztof; Howaniec, Natalia


    The main goal of the study was the analysis of the parameters of wastewater generated during the ex situ underground coal gasification (UCG) experiments on lignite from Belchatow, and hard coal from Ziemowit and Bobrek coal mines, simulated in the ex situ reactor. The UCG wastewater may pose a potential threat to the groundwater since it contains high concentrations of inorganic (i.e., ammonia nitrogen, nitrites, chlorides, free and bound cyanides, sulfates and trace elements: As, B, Cr, Zn, Al, Cd, Co, Mn, Cu, Mo, Ni, Pb, Hg, Se, Ti, Fe) and organic (i.e., phenolics, benzene and their alkyl derivatives, and polycyclic aromatic hydrocarbons) contaminants. The principal component analysis and hierarchical clustering analysis enabled to effectively explore the similarities and dissimilarities between the samples generated in lignite and hard coal oxygen gasification process in terms of the amounts and concentrations of particular components. The total amount of wastewater produced in lignite gasification process was higher than the amount generated in hard coal gasification experiments. The lignite gasification wastewater was also characterized by the highest contents of acenaphthene, phenanthrene, anthracene, fluoranthene, and pyrene, whereas hard coal gasification wastewater was characterized by relatively higher concentrations of nitrites, As, Cr, Cu, benzene, toluene, xylene, benzo(a)anthracene, chrysene, benzo(b)fluoranthene, benzo(k)fluoranthene, and benzo(a)pyrene.

  4. An Experimental Study for Radiation Nephritis in Rabbits

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Myung Jae [Seoul National University College of Medicine, Seoul (Korea, Republic of)


    Experimental radiation nephritis was produced in 15 rabbits by X-irradiation. About 2, 000gamma(tissue doses) were given to both kidneys of a rabbit in 5 days. Other tissues and organs except both kidneys were protected with 2 mm thickened lead plates. 5 weeks after the last irradiation, blood pictures, blood pressures, B.U.N., serum creatinine, Ca, Mg, Fe levels and serum erythropoietin activity of the irradiated rabbits were studied. After finishing above studies, rabbits were sacrificed and both kidneys were removed and examined histopathologically. Same laboratory and pathological studies were performed in 6 control rabbits. In this study, the author obtained following results. 1) Both kidneys of rabbits with experimental radiation nephritis showed marked histopathological changes, i.e.: renal tubules showed diffuse cloudy swelling, impacted intraluminal hyaline casts and focal precipitations of lime salts on the tubular epithelium. Diffuse interstitial fatty necrosis and various degrees of fibrotic infiltrations on the interstitium were also seen in association with focal lymphocytic infiltrations. Hyaline degenerations were observed on the glomeruli and small vessels. 2) Experimental radiation nephritis rabbits showed marked lowering in R.B.C. counts, decreased hemoglobin levels, low hematocrit values and leucopenia in comparison with those of control rabbits. (P<0.01). (Table 1 and 2). 3) Mild proteinuria were observed in experimental radiation nephritis in rabbits. 4) The levels of B.U.N. and serum creatinine increased in experimental radiation nephritis. (P<0.01). (Table 1, 3 and 4). 5) The levels of serum Ca and Mg Showed no statistical difference in comparison with those of control rabbits. (P>0.05). (Table 3 and 4). 6) No statistical correlations were observable between the levels of B.U.N. and Hb. values. (gamma=-0. 223). No close correlations (gamma=-0.338) were noticed between the levels of B.U.N. and serum iron levels. 7) Erythropoietin activity (R

  5. Manipulation of pain catastrophizing: An experimental study of healthy participants

    Directory of Open Access Journals (Sweden)

    Joel E Bialosky


    Full Text Available Joel E Bialosky1*, Adam T Hirsh2,3, Michael E Robinson2,3, Steven Z George1,3*1Department of Physical Therapy; 2Department of Clinical and Health Psychology; 3Center for Pain Research and Behavioral Health, University of Florida, Gainesville, Florida, USAAbstract: Pain catastrophizing is associated with the pain experience; however, causation has not been established. Studies which specifically manipulate catastrophizing are necessary to establish causation. The present study enrolled 100 healthy individuals. Participants were randomly assigned to repeat a positive, neutral, or one of three catastrophizing statements during a cold pressor task (CPT. Outcome measures of pain tolerance and pain intensity were recorded. No change was noted in catastrophizing immediately following the CPT (F(1,84 = 0.10, p = 0.75, partial η2 < 0.01 independent of group assignment (F(4,84 = 0.78, p = 0.54, partial η2 = 0.04. Pain tolerance (F(4 = 0.67, p = 0.62, partial η2 = 0.03 and pain intensity (F(4 = 0.73, p = 0.58, partial η2 = 0.03 did not differ by group. This study suggests catastrophizing may be difficult to manipulate through experimental pain procedures and repetition of specific catastrophizing statements was not sufficient to change levels of catastrophizing. Additionally, pain tolerance and pain intensity did not differ by group assignment. This study has implications for future studies attempting to experimentally manipulate pain catastrophizing.Keywords: pain, catastrophizing, experimental, cold pressor task, pain catastrophizing scale

  6. Rearrangement pathways of 2-hydroxy-2-methylpropylidene: an experimental and computational study. (United States)

    Farlow, Robin A; Thamattoor, Dasan M; Sunoj, R B; Hadad, Christopher M


    Photolysis of exo-2-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-1-yl)propan-2-ol in benzene-d(6) afforded phenanthrene and the beta-hydroxycarbene intermediate 2-hydroxy-2-methylpropylidene. The carbene showed an overwhelming preference for 1,2-methyl migration as evident from the formation of 2-butanone as the major product via the enol 2-hydroxy-2-butene. Also produced, albeit in smaller amounts, were 1-methylcyclopropanol and 2,2-dimethyloxirane from intramolecular insertion into the C-H and O-H bonds, respectively. These results stand in sharp contrast to the intramolecular reactions of simple alkylcarbenes which usually prefer insertion into C-H bonds over 1,2-alkyl migrations. Calculations at the B3LYP/6-311+G//B3LYP/6-31G level of theory give a lower activation barrier for 1,2-methyl migration leading to the eventual formation of 2-butanone than for the other two pathways. The lower activation energy for methyl migration, relative to C-H and O-H insertions, strongly supports the observed experimental product distribution of the carbene. The parent carbene exists in three distinct conformations, each with stabilizing interactions between the adjacent bonds and the empty p orbital and the filled sp(2) orbital of the carbene center. The most stable conformer is perfectly poised for a 1,2-methyl migration as the C-CH(3) group is involved in a hyperconjugative interaction with the empty p orbital and the O-H bond is simultaneously interacting with the sp(2) lone pair of the carbene.

  7. Hydrodynamic influences of tidal fluctuations and beach slopes on benzene transport in unconfined, sandy costal aquifers (United States)

    Ni, C.-F.; Wei, Y.-M.


    Oil spills in oceans have led to severe environment and ecosystem problems due to high toxicity substances, large spatial extents, and long temporal durations. The BTEX compounds are key indexes generally used for identifications of such contamination events and also for quantifications of residual substances after remediations. Benzene is one of the BTEX compounds, which is recognized to be high toxicity and may threat near-shore ecosystem and human safety. Therefore, the understanding of benzene transport in costal aquifers is critical for predictions of contaminated zones and managements and organizations of remediation plans. In this study a numerical investigation was conducted to quantify the influence of tidal fluctuations and beach slopes on benzene transport in an unconfined coastal aquifer. More specifically, three different tidal amplitudes and three beach slopes were considered in the two-dimensional HYDROGEOCHEM model to characterize the spatial and temporal behavior of the benzene transport. Simulation results show that tidal fluctuations will lead to shallow seawater circulations near the ground surface where the high tides can reach periodically. Such local circulation flows will trap benzene plume and the plume may migrate to the deeper aquifer, depending on the amplitudes of tides and the surface slopes of the coastal lines. The sine curve tides with 0.5 m amplitudes will create circulation plume sizes of about 50m in length and 20m in depth, while the circulation plume sizes for tides with 1.0 m amplitudes will significantly increase to approximately 150 m in length and 60 m in depth. Additionally, double the beach slopes and keep the same tidal amplitude will lead to 40 m plume movement toward the land. The amplitude of tidal fluctuation is the key factor to decide when and where a benzene plume reaches a largest depth. In general, the plume with tidal amplitude of 0.5 m requires 50 days to reach 90% of the largest depth. However, the plume with

  8. Experimental study on fluid flow in arciform clearance

    Institute of Scientific and Technical Information of China (English)

    邵俊鹏; 汤卉; 贾慧娟


    The system damping and dynamic characteristics can be further improved by properly increasing thedamping coefficient ξh. For a special hydraulic damping structure, an arciform damping clearance often used inFCS, a mathematical model has been established for fluid flow using the theory of laminar flow in the clearanceof parallel plates. Analytical calculations are made for fluid flow in the arciform clearance and relational expres-sion is deduced for flow rate along the arciform cleaance height, pressure difference, maximum arciform clear-ance height, the flow rate for the fluid flow in arciform clearance as well, and its simplified formula is obtainedby using the theory of hydrodynamics and the curve - fitting method. This paper consists of two sections: the firstsection focuses on the theoretical analysis by using the simplified mathematical model and the second sectionmainly describes experimental analysis. The simplified formula is corrected with experimental results by consid-erig various boundary conditions of the damping clearance. Experimental results show that this study of arciformdamping clearance is reliable and practical.

  9. Experimental and theoretical study of Rayleigh-Lamb wave propagation (United States)

    Rogers, Wayne P.; Datta, Subhendu K.; Ju, T. H.


    Many space structures, such as the Space Station Freedom, contain critical thin-walled components. The structural integrity of thin-walled plates and shells can be monitored effectively using acoustic emission and ultrasonic testing in the Rayleigh-Lamb wave frequency range. A new PVDF piezoelectric sensor has been developed that is well suited to remote, inservice nondestructive evaluation of space structures. In the present study the new sensor was used to investigate Rayleigh-Lamb wave propagation in a plate. The experimental apparatus consisted of a glass plate (2.3 m x 25.4 mm x 5.6 mm) with PVDF sensor (3 mm diam.) mounted at various positions along its length. A steel ball impact served as a simulated acoustic emission source, producing surface waves, shear waves and longitudinal waves with dominant frequencies between 1 kHz and 200 kHz. The experimental time domain wave-forms were compared with theoretical predictions of the wave propagation in the plate. The model uses an analytical solution for the Green's function and the measured response at a single position to predict response at any other position in the plate. Close agreement was found between the experimental and theoretical results.

  10. Nonlocal Regularized Algebraic Reconstruction Techniques for MRI: An Experimental Study

    Directory of Open Access Journals (Sweden)

    Xin Li


    Full Text Available We attempt to revitalize researchers' interest in algebraic reconstruction techniques (ART by expanding their capabilities and demonstrating their potential in speeding up the process of MRI acquisition. Using a continuous-to-discrete model, we experimentally study the application of ART into MRI reconstruction which unifies previous nonuniform-fast-Fourier-transform- (NUFFT- based and gridding-based approaches. Under the framework of ART, we advocate the use of nonlocal regularization techniques which are leveraged from our previous research on modeling photographic images. It is experimentally shown that nonlocal regularization ART (NR-ART can often outperform their local counterparts in terms of both subjective and objective qualities of reconstructed images. On one real-world k-space data set, we find that nonlocal regularization can achieve satisfactory reconstruction from as few as one-third of samples. We also address an issue related to image reconstruction from real-world k-space data but overlooked in the open literature: the consistency of reconstructed images across different resolutions. A resolution-consistent extension of NR-ART is developed and shown to effectively suppress the artifacts arising from frequency extrapolation. Both source codes and experimental results of this work are made fully reproducible.

  11. Identification of enzymes involved in anaerobic benzene degradation by a strictly anaerobic iron-reducing enrichment culture. (United States)

    Abu Laban, Nidal; Selesi, Draženka; Rattei, Thomas; Tischler, Patrick; Meckenstock, Rainer U


    Anaerobic benzene degradation was studied with a highly enriched iron-reducing culture (BF) composed of mainly Peptococcaceae-related Gram-positive microorganisms. The proteomes of benzene-, phenol- and benzoate-grown cells of culture BF were compared by SDS-PAGE. A specific benzene-expressed protein band of 60 kDa, which could not be observed during growth on phenol or benzoate, was subjected to N-terminal sequence analysis. The first 31 amino acids revealed that the protein was encoded by ORF 138 in the shotgun sequenced metagenome of culture BF. ORF 138 showed 43% sequence identity to phenylphosphate carboxylase subunit PpcA of Aromatoleum aromaticum strain EbN1. A LC/ESI-MS/MS-based shotgun proteomic analysis revealed other specifically benzene-expressed proteins with encoding genes located adjacent to ORF 138 on the metagenome. The protein products of ORF 137, ORF 139 and ORF 140 showed sequence identities of 37% to phenylphosphate carboxylase PpcD of A. aromaticum strain EbN1, 56% to benzoate-CoA ligase (BamY) of Geobacter metallireducens and 67% to 3-octaprenyl-4-hydroxybenzoate carboxy-lyase (UbiD/UbiX) of A. aromaticum strain EbN1 respectively. These genes are proposed as constituents of a putative benzene degradation gene cluster (∼ 17 kb) composed of carboxylase-related genes. The identified gene sequences suggest that the initial activation reaction in anaerobic benzene degradation is probably a direct carboxylation of benzene to benzoate catalysed by putative anaerobic benzene carboxylase (Abc). The putative Abc probably consists of several subunits, two of which are encoded by ORFs 137 and 138, and belongs to a family of carboxylases including phenylphosphate carboxylase (Ppc) and 3-octaprenyl-4-hydroxybenzoate carboxy-lyase (UbiD/UbiX).

  12. Effect of Operating Conditions on CSTR performance: an Experimental Study

    Directory of Open Access Journals (Sweden)

    Mohd Danish


    Full Text Available In this work, Saponification reaction of ethyl acetate by sodium hydroxide is studied experimentally in a continuous stirred tank reactor at 1 atmospheric pressure. The aim of this study is to investigate the influence of operating conditions on the conversion and specific rate constant. The parameters considered for analysis are temperature, feed flow rate, residence time, volume of reactor and stirrer rate. The steady state conversion of 0.45 achieved after a period of 30 minutes. Conversion decreases with increase of reactant flow rate due to decrease of residence time. The stirrer rate has a positive effect on the conversion and rate constant. Specific rate constant and conversion increase with temperature within the studied temperature range. Within the range of reactor volume selected for analysis, conversion increases with increase in reactor volume. The results obtained in this study may be helpful in maximizing the conversion of ethyl acetate saponification reaction at industrial scale in a CSTR.

  13. Diffusion and Adsorption of Benzene and Propylene in MFI, MWW and BEA Zeolites: Molecular Dynamics and Grand Canonical Monte Carlo Simulations

    Institute of Scientific and Technical Information of China (English)

    SUN Xiao-yan; JIAO Wei; XIANG Shu-guang; LI Jian-wei


    The diffusion and adsorption behaviors of benzene and propylene in zeolites MFI, MWW and BEA have been studied by molecular dynamics(MD) and grand canonical Monte Carlo(GCMC) simulations. The diffusion coefficients of benzene and propylene in MFI, MWW and BEA zeolites were calculated by simulating the mean-square displacements(MSD) at 298 and 600 K. Benzene and propylene showed the different adsorption rules in the channels of the three zeolites. For propylene, the molecular loadings decreased in the order: BEA(linear channel)〉BEA (tortuous channel)〉MFI(linear channel)〉MWW(l2-membered rings, 12MR channel)〉MFI(tortuous channel)〉MWW (10-membered rings, 10MR channel); for benzene, the molecular loadings decreased in the order: BEA(linear channel)〉BEA(tortuous channel)〉MWW(l2MR channel)〉MFI(linear channel)〉MFl(tortuous channel)〉MWW(10MR channel). Besides, the adsorption isotherms of benzene and propylene in the three zeolites at 298 and 443 K were simulated. The results show that the different factors influenced the molecular adsorption at various temperatures and pressures, leading to the different rules for the adsorption of benzene and propylene molecules in the zeolites. At a low pressure, the unfavorable energy would make the loadings of propylene lower than those of benzene. When pressure was higher than 0.25 kPa, the adsorption of benzene in MFI would nearly reach saturation.

  14. The Retention Behaviors of Benzene and Its Alkyl Homologues in Microemulsion Electrokinetic Chromatography

    Institute of Scientific and Technical Information of China (English)


    The retention behaviors of benzene and its alkyl homologues in microemulsion electrokinetic chromatography were investigated in both anionic and cationic surfactant MEEKC systems. The effects of the composition of microemulsion on retention time and selectivity were studied. A good linear relationship was obtained between log k' and the carbon number of alkyl chain.

  15. Human monitoring of exposure to organic solvents. I Benzene, phenol, toluene, cresols and xylenes

    NARCIS (Netherlands)

    Jansen EHJM; de Fluiter P; TOX


    In this report the conclusions of a literature study has been summarized concerning the monitoring of the general population to exposure to benzene-like solvents. Since the Dutch population is exposed to concentrations far below the ppm level, the conclusions on the suitability of biomarkers are ba

  16. Dermal exposure assessment to benzene and toluene using charcoal cloth pads

    NARCIS (Netherlands)

    Wendel de Joode, B. van; Tielemans, E.; Vermeulen, R.; Wegh, H.; Kromhout, H.


    Charcoal cloth pads have been used to assess volatile chemicals on the skin in a laboratory setting; however, they have not yet been applied to measure dermal exposure in occupational settings. This study aimed at evaluating whether charcoal pads can be used to assess dermal exposure to benzene and

  17. Experimental studies of the transient fluctuation theorem using liquid crystals

    Indian Academy of Sciences (India)

    Soma Datta; Arun Roy


    In a thermodynamical process, the dissipation or production of entropy can only be positive or zero, according to the second law of thermodynamics. However, the laws of thermodynamics are applicable to large systems in the thermodynamic limit. Recently a fluctuation theorem, known as the transient fluctuation theorem (TFT), which generalizes the second law of thermodynamics to small systems has been proposed. This theorem has been tested in small systems such as a colloidal particle in an optical trap. We report for the first time an analogous experimental study of TFT in a spatially extended system using liquid crystals.

  18. Experimental study of the detonation of technical grade ammonium nitrate (United States)

    Presles, Henri-Noël; Vidal, Pierre; Khasainov, Boris


    The detonation of technical grade ammonium nitrate at the density ρ=0.666 g/cm confined in PVC and steel tubes was experimentally studied. The results show that the detonation is self-sustained and steady in steel tubes with diameter as small as 12 mm. Critical detonation diameter lies between 8 and 12 mm in 2 mm thick steel tubes and between 55 and 81 mm in PVC tubes. These values testify a strong detonation sensitivity of this product. To cite this article: H.-N. Presles et al., C. R. Mecanique 337 (2009).

  19. Competition, Income Distribution, and the Middle Class: An Experimental Study

    Directory of Open Access Journals (Sweden)

    Bernhard Kittel


    Full Text Available We study the effect of competition on income distribution by means of a two-stage experiment. Heterogeneous endowments are earned in a contest, followed by a surplus-sharing task. The experimental test confirms our initial hypothesis that the existence of a middle class is as effective as institutional hurdles in limiting the power of the less able in order to protect the more able players from being expropriated. Furthermore, majoritarian voting with a middle class involves fewer bargaining impasses than granting veto rights to the more able players and, therefore, is more efficient.

  20. Experimental study of flapping jets in a soap film (United States)

    Lee, Julia; Kim, Ildoo; Mandre, Shreyas


    Plateau and Rayleigh's observation and explanation on jet instability have inspired us over the years and there has been a significant advance in understanding the jet dynamics. Here, we present a quasi-two-dimensional experimental study of flapping jets in a soap film. Newtonian and non-Newtonian solutions are injected in a flowing soap film. Thinning, break-ups, and beads-on-a-string of the jets, and axisymmetric vortices shredded from the flapping jets are visualized. We employ PIV of the flow motion around the jets to gain an understanding of the roles of instabilities in the flow.