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Sample records for halogen analytical method

  1. Identifying bioaccumulative halogenated organic compounds using a nontargeted analytical approach: seabirds as sentinels.

    Directory of Open Access Journals (Sweden)

    Christopher J Millow

    Full Text Available Persistent organic pollutants (POPs are typically monitored via targeted mass spectrometry, which potentially identifies only a fraction of the contaminants actually present in environmental samples. With new anthropogenic compounds continuously introduced to the environment, novel and proactive approaches that provide a comprehensive alternative to targeted methods are needed in order to more completely characterize the diversity of known and unknown compounds likely to cause adverse effects. Nontargeted mass spectrometry attempts to extensively screen for compounds, providing a feasible approach for identifying contaminants that warrant future monitoring. We employed a nontargeted analytical method using comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC×GC/TOF-MS to characterize halogenated organic compounds (HOCs in California Black skimmer (Rynchops niger eggs. Our study identified 111 HOCs; 84 of these compounds were regularly detected via targeted approaches, while 27 were classified as typically unmonitored or unknown. Typically unmonitored compounds of note in bird eggs included tris(4-chlorophenylmethane (TCPM, tris(4-chlorophenylmethanol (TCPMOH, triclosan, permethrin, heptachloro-1'-methyl-1,2'-bipyrrole (MBP, as well as four halogenated unknown compounds that could not be identified through database searching or the literature. The presence of these compounds in Black skimmer eggs suggests they are persistent, bioaccumulative, potentially biomagnifying, and maternally transferring. Our results highlight the utility and importance of employing nontargeted analytical tools to assess true contaminant burdens in organisms, as well as to demonstrate the value in using environmental sentinels to proactively identify novel contaminants.

  2. FIELD SCREENING FOR HALOGENATED VOLATILE ORGANIC COMPOUNDS

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    John F. Schabron; Joseph F. Rovani Jr.; Theresa M. Bomstad

    2002-06-01

    Western Research Institute (WRI) initiated exploratory work towards the development of new field screening methodology and a test kit to measure halogenated volatile organic compounds (VOCs) in the field. Heated diode and corona discharge sensors are commonly used to detect leaks of refrigerants from air conditioners, freezers, and refrigerators. They are both selective to the presence of carbon-halogen bonds. Commercially available heated diode and corona discharge leak detectors were procured and evaluated for halogenated VOC response. The units were modified to provide a digital readout of signal related to VOC concentration. Sensor response was evaluated with carbon tetrachloride and tetrachloroethylene (perchloroethylene, PCE), which represent halogenated VOCs with and without double bonds. The response characteristics were determined for the VOCs directly in headspace in Tedlar bag containers. Quantitation limits in air were estimated. Potential interferences from volatile hydrocarbons, such as toluene and heptane, were evaluated. The effect of humidity was studied also. The performance of the new devices was evaluated in the laboratory by spiking soil samples and monitoring headspace for halogenated VOCs. A draft concept of the steps for a new analytical method was outlined. The results of the first year effort show that both devices show potential utility for future analytical method development work towards the goal of developing a portable test kit for screening halogenated VOCs in the field.

  3. METHOD FOR PRODUCING ISOTOPIC METHANES AND PARTIALLY HALOGENATED DERIVATIVES THEROF

    Science.gov (United States)

    Frazer, J.W.

    1959-08-18

    A method is given for producing isotopic methanes and/ or partially halogenated derivatives. Lithium hydride, deuteride, or tritide is reacted with a halogenated methane or with a halogenated methane in combination with free halogen. The process is conveniently carried out by passing a halogenated methane preferably at low pressures or in an admixture with an inert gas through a fixed bed of finely divided lithium hydride heated initially to temperatures of 100 to 200 deg C depending upon the halogenated methane used.

  4. Halogen bonding: A new retention mechanism for the solid phase extraction of perfluorinated iodoalkanes

    International Nuclear Information System (INIS)

    Yan Xiaoqing; Shen Qianjin; Zhao Xiaoran; Gao Haiyue; Pang Xue; Jin Weijun

    2012-01-01

    Highlights: ► Halogen bonding (XB) is firstly utilised in solid phase extraction. ► The perfluorinated iodine alkanes can be extracted by C-I⋯Cl − halogen bonding. ► The C-I⋯Cl − halogen bond is well characterised by spectroscopy methods. ► The analytes with strong halogen-bonding abilities can be selectively extracted. - Abstract: For the first time, halogen-bonding interaction is utilised in the solid phase extraction of perfluorinated iodoalkane (PFI). Nine PFIs, as model analytes, were tested, and analyses by UV, 19 F NMR and Raman spectroscopies demonstrate that the PFIs are extracted by a strong anion exchange (SAX) sorbent from n-hexane due to the C-I⋯Cl − halogen-bonding interactions. The results also show that the adsorptivities of SAX for the diiodoperfluoro-alkanes (diiodo-PFIs) were much stronger than those for the perfluoroalkyl iodides (monoiodo-PFIs). Specifically, the recoveries for 1,6-diiodoperfluorohexane and 1,8-diiodoperfluorooctane were higher than 80% when 100 mL of sample spiked with a 5 ng mL −1 analyte mixture was extracted. Interestingly, SAX had no adsorption for hexafluorobenzene at all, which is known to be unable to form a halogen bond with Cl − . The analytical performance of the halogen bond-based SPE-GC–MS method for the diiodo-PFIs was also examined in soil samples. The sorbent SAX enabled the selective extraction of four diiodo-PFIs successfully from soil samples. The recoveries of the diiodo-PFIs extracted from 5 g soil sample at the 100 ng g −1 spike level were in the range of 73.2–93.8% except 26.8% for 1,2-diiodoperfluoroethane. The limit of detection varied from 0.02 to 0.04 ng g −1 in soil samples. Overall, this work reveals the great application potential of halogen bonding in the field of solid phase extraction to selectively extract compounds with strong halogen-bonding abilities.

  5. Possibilities of analyzing dump and sewage gas, and determination of halogen and sulfur compounds

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    Eisenmann, R

    1985-01-01

    In connection with the utilization of refuse and sewage gas efficacions analytical methods are gaining increasing importance especially with regard to halogen and sulfur compounds. The paper describes various possibilities to determine those substances. Besides gas chromatography it takes into account classic analytical methods which can be superior in biogas analytics to modern physical processes. The advantages and disadvantages of each method are discussed and practical experiences obtained by their application reported.

  6. Halogenated fatty acids

    DEFF Research Database (Denmark)

    Mu, Huiling; Sundin, Peter; Wesén, Clas

    1997-01-01

    Halogenated fatty acids are the major contributors to organohalogen compounds in lipids of marine mammals, fish, and bivalves. For the initial characterization of these recently noticed compounds, a determination of the halogen concentration has usually been combined with some lipid isolation......), atomic emission spectrometry, and mass spectrometry. For most environmental samples, chlorinated FAMEs must be enriched prior to GC. ELCD is a useful detection method for indicating halogenated FAMEs in the chromatograms, and tentative identification of the halogenated species can be obtained...

  7. Development and application of a sampling method for the determination of reactive halogen species in volcanic gas emissions

    Science.gov (United States)

    Rüdiger, Julian; Bobrowski, Nicole; Liotta, Marcello; Hoffmann, Thorsten

    2017-04-01

    Volcanoes are a potential large source of several reactive atmospheric trace gases including sulfur and halogen containing species. Besides the importance for atmospheric chemistry, the detailed knowledge of halogen chemistry in volcanic plumes can help to get insights into subsurface processes. In this study a gas diffusion denuder sampling method, using a 1,3,5-trimethoxybenzene (1,3,5-TMB) coating for the derivatization of reactive halogen species (RHS), was characterized by dilution chamber experiments. The coating proved to be suitable to collect selectively gaseous bromine species with oxidation states (OS) of +1 or 0 (such as Br2, BrCl, BrO(H) and BrONO2), while being ignorant to HBr (OS -1). The reaction of 1,3,5-TMB with reactive bromine species gives 1-bromo-2,4,6-trimethoxybenzene (1-bromo-2,4,6-TMB) - other halogens give corresponding products. Solvent elution of the derivatized analytes and subsequent analysis with gas chromatography mass spectrometry gives detection limits of 10 ng or less for Br2, Cl2, and I2. In 2015 the method was applied on volcanic gas plumes at Mt. Etna (Italy) giving reactive bromine mixing ratios from 0.8 ppbv to 7.0 ppbv. Total bromine mixing ratios of 4.7 ppbv to 27.5 ppbv were obtained by simultaneous alkaline trap sampling (by a Raschig-tube) followed by analysis with ion chromatography and inductively coupled plasma mass spectrometry. This leads to the first results of in-situ measured reactive bromine to total bromine ratios, spanning a range between 12±1 % and 36±2 %. Our finding is in an agreement with previous model studies, which imply values < 44 % for plume ages < 1 minute, which is consistent with the assumed plume age at the sampling sites.

  8. Exhaled human breath measurement method for assessing exposure to halogenated volatile organic compounds.

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    Pleil, J D; Lindstrom, A B

    1997-05-01

    The organic constituents of exhaled human breath are representative of blood-borne concentrations through gas exchange in the blood/breath interface in the lungs. The presence of specific compounds can be an indicator of recent exposure or represent a biological response of the subject. For volatile organic compounds (VOCs), sampling and analysis of breath is preferred to direct measurement from blood samples because breath collection is noninvasive, potentially infectious waste is avoided, and the measurement of gas-phase analytes is much simpler in a gas matrix rather than in a complex biological tissue such as blood. To exploit these advantages, we have developed the "single breath canister" (SBC) technique, a simple direct collection method for individual alveolar breath samples, and adapted conventional gas chromatography-mass spectrometry analytical methods for trace-concentration VOC analysis. The focus of this paper is to describe briefly the techniques for making VOC measurements in breath, to present some specific applications for which these methods are relevant, and to demonstrate how to estimate exposure to example VOCs on the basis of breath elimination. We present data from three different exposure scenarios: (a) vinyl chloride and cis-1,2-dichloroethene from showering with contaminated water from a private well, (b) chloroform and bromodichloromethane from high-intensity swimming in chlorinated pool water, and (c) trichloroethene from a controlled exposure chamber experiment. In all cases, for all subjects, the experiment is the same: preexposure breath measurement, exposure to halogenated VOC, and a postexposure time-dependent series of breath measurements. Data are presented only to demonstrate the use of the method and how to interpret the analytical results.

  9. Alternative sorptive extraction method for gas chromatography determination of halogenated anisoles in water and wine samples

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    Montes, R. [Departamento de Quimica Analitica, Nutricion y Bromatologia, Instituto de Investigacion y Analisis Alimentario, Universidad de Santiago de Compostela, Santiago de Compostela 15782 (Spain); Rodriguez, I. [Departamento de Quimica Analitica, Nutricion y Bromatologia, Instituto de Investigacion y Analisis Alimentario, Universidad de Santiago de Compostela, Santiago de Compostela 15782 (Spain)], E-mail: qnisaac@usc.es; Rubi, E.; Bollain, M.H.; Cela, R. [Departamento de Quimica Analitica, Nutricion y Bromatologia, Instituto de Investigacion y Analisis Alimentario, Universidad de Santiago de Compostela, Santiago de Compostela 15782 (Spain)

    2007-09-05

    An alternative sorptive microextraction method for the determination of five halogenated anisoles in water and wine matrices is proposed. Analytes were concentrated in an inexpensive and disposable piece of bulk polydimethylsiloxane (PDMS), desorbed with a small volume of organic solvent, and determined by gas chromatography with electron-capture detection (GC-ECD) or tandem mass spectrometry (GC-MS/MS). The influence of several factors on the efficiency of extraction and desorption steps was investigated in detail and the observed behaviour justified on the basis of thermodynamics and kinetics of the solid-phase microextraction technique. Under optimised conditions, analytes were first extracted in the headspace (HS) mode, at room temperature, for 2.5 h and then desorbed with 1 mL of n-pentane. This extract was further evaporated to 50 {mu}L. The overall extraction yield of the procedure ranged from 40 to 55% and the limits of quantification remained between 0.5 and 20 ng L{sup -1}, depending on the compound considered and the detection technique. Precision and linearity of the method were excellent for all species with both GC-ECD and GC-MS/MS detection. Matrix effects were evaluated with different water and wine samples; moreover, the suitability of the PDMS sorbent for storage of analytes, under different conditions, was demonstrated.

  10. Alternative sorptive extraction method for gas chromatography determination of halogenated anisoles in water and wine samples

    International Nuclear Information System (INIS)

    Montes, R.; Rodriguez, I.; Rubi, E.; Bollain, M.H.; Cela, R.

    2007-01-01

    An alternative sorptive microextraction method for the determination of five halogenated anisoles in water and wine matrices is proposed. Analytes were concentrated in an inexpensive and disposable piece of bulk polydimethylsiloxane (PDMS), desorbed with a small volume of organic solvent, and determined by gas chromatography with electron-capture detection (GC-ECD) or tandem mass spectrometry (GC-MS/MS). The influence of several factors on the efficiency of extraction and desorption steps was investigated in detail and the observed behaviour justified on the basis of thermodynamics and kinetics of the solid-phase microextraction technique. Under optimised conditions, analytes were first extracted in the headspace (HS) mode, at room temperature, for 2.5 h and then desorbed with 1 mL of n-pentane. This extract was further evaporated to 50 μL. The overall extraction yield of the procedure ranged from 40 to 55% and the limits of quantification remained between 0.5 and 20 ng L -1 , depending on the compound considered and the detection technique. Precision and linearity of the method were excellent for all species with both GC-ECD and GC-MS/MS detection. Matrix effects were evaluated with different water and wine samples; moreover, the suitability of the PDMS sorbent for storage of analytes, under different conditions, was demonstrated

  11. Spectrographic determination of traces of halogens; Dosage de traces d'halogenes par la methode spectrographique

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    Melamed, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1961-07-01

    Hollow cathode source is employed for determining traces of halogens (fluorine - chlorine) in the uranium oxide U{sub 3}O{sub 8} qualitatively, detection of at least 40 ppm of fluorine, as alkali fluoride and 125 ppm of chlorine, is possible. (author) [French] Un tube a decharge a cathode creuse a ete utilise pour la determination spectrographique des halogenes (fluor - chlore) presentes a l'etat de traces dans un oxyde d'uranium U{sub 3}O{sub 8}. On a pu deceler qualitativement des teneurs de 40 ppm de fluor sous forme de fluorures alcalins. En ce qui concerne le chlore, la plus faible teneur decelee a ete de 125 ppm. (auteur)

  12. The halogen bond: Nature and applications

    Science.gov (United States)

    Costa, Paulo J.

    2017-10-01

    The halogen bond, corresponding to an attractive interaction between an electrophilic region in a halogen (X) and a nucleophile (B) yielding a R-X⋯B contact, found applications in many fields such as supramolecular chemistry, crystal engineering, medicinal chemistry, and chemical biology. Their large range of applications also led to an increased interest in their study using computational methods aiming not only at understanding the phenomena at a fundamental level, but also to help in the interpretation of results and guide the experimental work. Herein, a succinct overview of the recent theoretical and experimental developments is given starting by discussing the nature of the halogen bond and the latest theoretical insights on this topic. Then, the effects of the surrounding environment on halogen bonds are presented followed by a presentation of the available method benchmarks. Finally, recent experimental applications where the contribution of computational chemistry was fundamental are discussed, thus highlighting the synergy between the lab and modeling techniques.

  13. INVESTIGATION OF THE TOTAL ORGANIC HALOGEN ANALYTICAL METHOD AT THE WASTE SAMPLING CHARACTERIZATION FACILITY (WSCF)

    International Nuclear Information System (INIS)

    DOUGLAS JG; MEZNARICH HD, PHD; OLSEN JR; ROSS GA; STAUFFER M

    2008-01-01

    Total organic halogen (TOX) is used as a parameter to screen groundwater samples at the Hanford Site. Trending is done for each groundwater well, and changes in TOX and other screening parameters can lead to costly changes in the monitoring protocol. The Waste Sampling and Characterization Facility (WSCF) analyzes groundwater samples for TOX using the United States Environmental Protection Agency (EPA) SW-846 method 9020B (EPA 1996a). Samples from the Soil and Groundwater Remediation Project (S and GRP) are submitted to the WSCF for analysis without information regarding the source of the sample; each sample is in essence a 'blind' sample to the laboratory. Feedback from the S and GRP indicated that some of the WSCF-generated TOX data from groundwater wells had a number of outlier values based on the historical trends (Anastos 2008a). Additionally, analysts at WSCF observed inconsistent TOX results among field sample replicates. Therefore, the WSCF lab performed an investigation of the TOX analysis to determine the cause of the outlier data points. Two causes were found that contributed to generating out-of-trend TOX data: (1) The presence of inorganic chloride in the groundwater samples: at inorganic chloride concentrations greater than about 10 parts per million (ppm), apparent TOX values increase with increasing chloride concentration. A parallel observation is the increase in apparent breakthrough of TOX from the first to the second activated-carbon adsorption tubes with increasing inorganic chloride concentration. (2) During the sample preparation step, excessive purging of the adsorption tubes with oxygen pressurization gas after sample loading may cause channeling in the activated-carbon bed. This channeling leads to poor removal of inorganic chloride during the subsequent wash step with aqueous potassium nitrate. The presence of this residual inorganic chloride then produces erroneously high TOX values. Changes in sample preparation were studied to more

  14. INVESTIGATION OF THE TOTAL ORGANIC HALOGEN ANALYTICAL METHOD AT THE WASTE SAMPLING AND CHARACTERIZATION FACILITY

    International Nuclear Information System (INIS)

    Douglas, J.G.; Meznarich, H.K.; Olsen, J.R.; Ross, G.A.; Stauffer, M.

    2009-01-01

    Total organic halogen (TOX) is used as a parameter to screen groundwater samples at the Hanford Site. Trending is done for each groundwater well, and changes in TOX and other screening parameters can lead to costly changes in the monitoring protocol. The Waste Sampling and Characterization Facility (WSCF) analyzes groundwater samples for TOX using the United States Environmental Protection Agency (EPA) SW-S46 method 9020B (EPA 1996a). Samples from the Soil and Groundwater Remediation Project (SGRP) are submitted to the WSCF for analysis without information regarding the source of the sample; each sample is in essence a ''blind'' sample to the laboratory. Feedback from the SGRP indicated that some of the WSCF-generated TOX data from groundwater wells had a number of outlier values based on the historical trends (Anastos 200Sa). Additionally, analysts at WSCF observed inconsistent TOX results among field sample replicates. Therefore, the WSCF lab performed an investigation of the TOX analysis to determine the cause of the outlier data points. Two causes were found that contributed to generating out-of-trend TOX data: (1) The presence of inorganic chloride in the groundwater samples: at inorganic chloride concentrations greater than about 10 parts per million (ppm), apparent TOX values increase with increasing chloride concentration. A parallel observation is the increase in apparent breakthrough of TOX from the first to the second activated-carbon adsorption tubes with increasing inorganic chloride concentration. (2) During the sample preparation step, excessive purging of the adsorption tubes with oxygen pressurization gas after sample loading may cause channeling in the activated carbon bed. This channeling leads to poor removal of inorganic chloride during the subsequent wash step with aqueous potassium nitrate. The presence of this residual inorganic chloride then produces erroneously high TOX values. Changes in sample preparation were studied to more effectively

  15. Transition from metal-ligand bonding to halogen bonding involving a metal as halogen acceptor a study of Cu, Ag, Au, Pt, and Hg complexes

    Science.gov (United States)

    Oliveira, Vytor; Cremer, Dieter

    2017-08-01

    Utilizing all-electron Dirac-exact relativistic calculations with the Normalized Elimination of the Small Component (NESC) method and the local vibrational mode approach, the transition from metal-halide to metal halogen bonding is determined for Au-complexes interacting with halogen-donors. The local stretching force constants of the metal-halogen interactions reveal a smooth transition from weak non-covalent halogen bonding to non-classical 3-center-4-electron bonding and finally covalent metal-halide bonding. The strongest halogen bonds are found for dialkylaurates interacting with Cl2 or FCl. Differing trends in the intrinsic halogen-metal bond strength, the binding energy, and the electrostatic potential are explained.

  16. FIELD SCREENING FOR HALOGENATED VOLATILE ORGANIC COMPOUNDS

    Energy Technology Data Exchange (ETDEWEB)

    John F. Schabron; Joseph F. Rovani, Jr.; Theresa M. Bomstad

    2003-07-01

    Western Research Institute (WRI) is continuing work toward the development of new screening methodology and a test kit to measure halogenated volatile organic compounds (VOCs) in the field. Heated diode and corona discharge sensors are commonly used to detect leaks of refrigerants from air conditioners, freezers, and refrigerators. They are both selective to the presence of halogens. In prior work, the devices were tested for response to carbon tetrachloride, heptane, toluene, and water vapors. In the current work, sensor response was evaluated with sixteen halogenated VOCs relative to carbon tetrachloride. The results show that the response of the various chlorinated VOCs is within an order of magnitude of the response to carbon tetrachloride for each of the sensors. Thus, for field screening a single response factor can be used. Both types of leak detectors are being further modified to provide an on-board LCD signal readout, which is related to VOC concentration. The units will be fully portable and will operate with 115-V line or battery power. Signal background, noise level, and response data on the Bacharach heated diode detector and the TIF corona discharge detector show that when the response curves are plotted against the log of concentration, the plot is linear to the upper limit for the particular unit, with some curvature at lower levels. When response is plotted directly against concentration, the response is linear at the low end and is curved at the high end. The dynamic ranges for carbon tetrachloride of the two devices from the lower detection limit (S/N=2) to signal saturation are 4-850 vapor parts per million (vppm) for the corona discharge unit and 0.01-70 vppm for the heated diode unit. Additional circuit modifications are being made to lower the detection limit and increase the dynamic response range of the corona discharge unit. The results indicate that both devices show potential utility for future analytical method development work toward

  17. Halogenation processes of secondary organic aerosol and implications on halogen release mechanisms

    Directory of Open Access Journals (Sweden)

    J. Ofner

    2012-07-01

    Full Text Available Reactive halogen species (RHS, such as X·, X2 and HOX containing X = chlorine and/or bromine, are released by various sources like photo-activated sea-salt aerosol or from salt pans, and salt lakes. Despite many studies of RHS reactions, the potential of RHS reacting with secondary organic aerosol (SOA and organic aerosol derived from biomass-burning (BBOA has been neglected. Such reactions can constitute sources of gaseous organohalogen compounds or halogenated organic matter in the tropospheric boundary layer and can influence physicochemical properties of atmospheric aerosols.

    Model SOA from α-pinene, catechol, and guaiacol was used to study heterogeneous interactions with RHS. Particles were exposed to molecular chlorine and bromine in an aerosol smog-chamber in the presence of UV/VIS irradiation and to RHS, released from simulated natural halogen sources like salt pans. Subsequently, the aerosol was characterized in detail using a variety of physicochemical and spectroscopic methods. Fundamental features were correlated with heterogeneous halogenation, which results in new functional groups (FTIR spectroscopy, changes UV/VIS absorption, chemical composition (ultrahigh resolution mass spectroscopy (ICR-FT/MS, or aerosol size distribution. However, the halogen release mechanisms were also found to be affected by the presence of organic aerosol. Those interaction processes, changing chemical and physical properties of the aerosol are likely to influence e.g. the ability of the aerosol to act as cloud condensation nuclei, its potential to adsorb other gases with low-volatility, or its contribution to radiative forcing and ultimately the Earth's radiation balance.

  18. New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons

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    Sławomir J. Grabowski

    2017-12-01

    Full Text Available MP2/aug-cc-pVTZ calculations were performed for complexes of BrF3 and BrF5 acting as Lewis acids through the bromine centre, with species playing a role of Lewis base: dihydrogen, acetylene, ethylene, and benzene. The molecular hydrogen donates electrons by its σ-bond, while in remaining moieties—in complexes of hydrocarbons; such an electron transfer follows from π-electrons. The complexes are linked by a kind of the halogen bond that is analyzed for the first time in this study, i.e., it is the link between the multivalent halogen and π or σ-electrons. The nature of such a halogen bond is discussed, as well as various dependencies and correlations are presented. Different approaches are applied here, the Quantum Theory of Atoms in Molecules, Natural Bond Orbital method, the decomposition of the energy of interaction, the analysis of electrostatic potentials, etc.

  19. Biogeochemistry of Halogenated Hydrocarbons

    Science.gov (United States)

    Adriaens, P.; Gruden, C.; McCormick, M. L.

    2003-12-01

    Halogenated hydrocarbons originate from both natural and industrial sources. Whereas direct anthropogenic emissions to the atmosphere and biosphere are often easy to assess, particularly when they are tied to major industrial activities, the attribution of emissions to other human activities (e.g., biomass burning), diffuse sources (e.g., atmospheric discharge, run off), and natural production (e.g., soils, fungi, algae, microorganisms) are difficult to quantify. The widespread occurrence of both alkyl and aryl halides in groundwater, surface water, soils, and various trophic food chains, even those not affected by known point sources, suggests a substantial biogeochemical cycling of these compounds (Wania and Mackay, 1996; Adriaens et al., 1999; Gruden et al., 2003). The transport and reactive fate mechanisms controlling their reactivity are compounded by the differences in sources of alkyl-, aryl-, and complex organic halides, and the largely unknown impact of biogenic processes, such as enzymatically mediated halogenation of organic matter, fungal production of halogenated hydrocarbons, and microbial or abiotic transformation reactions (e.g., Asplund and Grimvall, 1991; Gribble, 1996; Watling and Harper, 1998; Oberg, 2002). The largest source may be the natural halogenation processes in the terrestrial environment, as the quantities detected often exceed the amount that can be explained by human activities in the surrounding areas ( Oberg, 1998). Since biogeochemical processes result in the distribution of a wide range of halogenated hydrocarbon profiles, altered chemical structures, and isomer distributions in natural systems, source apportionment (or environmental forensics) can often only be resolved using multivariate statistical methods (e.g., Goovaerts, 1998; Barabas et al., 2003; Murphy and Morrison, 2002).This chapter will describe the widespread occurrence of halogenated hydrocarbons, interpret their distribution and biogeochemical cycling in light of

  20. Computational Tools To Model Halogen Bonds in Medicinal Chemistry.

    Science.gov (United States)

    Ford, Melissa Coates; Ho, P Shing

    2016-03-10

    The use of halogens in therapeutics dates back to the earliest days of medicine when seaweed was used as a source of iodine to treat goiters. The incorporation of halogens to improve the potency of drugs is now fairly standard in medicinal chemistry. In the past decade, halogens have been recognized as direct participants in defining the affinity of inhibitors through a noncovalent interaction called the halogen bond or X-bond. Incorporating X-bonding into structure-based drug design requires computational models for the anisotropic distribution of charge and the nonspherical shape of halogens, which lead to their highly directional geometries and stabilizing energies. We review here current successes and challenges in developing computational methods to introduce X-bonding into lead compound discovery and optimization during drug development. This fast-growing field will push further development of more accurate and efficient computational tools to accelerate the exploitation of halogens in medicinal chemistry.

  1. Study on the dynamics of halogen elements in the agro-environment and these element`s deficiency, toxicity and environmental hazards by the application of the neutron activation analysis method

    Energy Technology Data Exchange (ETDEWEB)

    Yuita, Kouichi [National Inst. of Agro-Environmental Sciences, Tsukuba, Ibaraki (Japan)

    1998-03-01

    A neutron activation analysis method is an accurate and highly sensitive method for analyzing halogen elements (iodine, bromine and chlorine) except fluorine. It is unsubstitutable and valuable method especially for iodine (including radioactive {sup 129}I) and bromine which are present at lower levels. Halogen elements have high chemical and physiological activities and move widely in the environment. As a result, deficiency and an excess of halogen elements in plants and animals have occurred and artificial halogen compounds have caused environmental pollution in wide areas. We efficiently utilized the neutron activation analysis method and an activable tracer method to obtain valuable findings which contribute to the clarification of and measures against these actual problems and which are also concerned with the occurrence, distribution and migration of halogen elements in the environment, especially agricultural and forestry ecosystems in space and in time. (author)

  2. Determination of inorganic arsenic in algae using bromine halogenation and on-line nonpolar solid phase extraction followed by hydride generation atomic flourescence spectrometry

    Science.gov (United States)

    Accurate, stable and fast analysis of toxic inorganic arsenic (iAs) in complicated and arsenosugar-rich algae matrix is always a challenge. Herein, a novel analytical method for iAs in algae was reported, using bromine halogenation and on-line nonpolar solid phase extraction (SPE) followed by hydrid...

  3. Environmental levels and toxicological potencies of a novel mixed halogenated carbazole

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    Miren Pena-Abaurrea

    2016-09-01

    Full Text Available The present work involves an extensive analytical and toxicological description of a recently identified mixed halogenated carbazole found in sediment samples, 1,8-dibromo-3,6-dichloro-9H-carbazole (BCCZ. Concentrations and the relative effect potency (REP were calculated for the target BCCZ in a set of stream sediments collected in 2008 in Ontario, Canada. The levels calculated for BCCZ as compared to those previously assessed for legacy persistent organic pollutants (POPs in the same samples revealed a significant contribution of BCCZ to the total organic chemical contamination (<1%–95%; average 37%. The corresponding dioxin toxic equivalencies (TEQs of BCCZ in the sediment extracts were estimated from experimental REP data. The experimental data presented supports the classification of this emerging halogenated chemical as a contaminant of emerging environmental concern. Although potential emission sources could not be identified, this study highlights the importance of on-going research for complete characterization of halogenated carbazoles and related compounds.

  4. Thermal behavior of halogenated imidebismaleimide resins

    International Nuclear Information System (INIS)

    Mohammad, A.; Al-Halim, N.Z.

    1995-01-01

    Several new poly-halogenated malecimides, bismaleimides and therir copoly resins were synthessised thermally from their corresponding amic acids. The synthesis was accomplished by two way method (amic acid-polimide) instead of the well-known three way method (amic acid-imide-polyimide). Thermal characterization of monomers and their cured resins was achieved using differential thermal analysis (DTA), dynamic thermogravimetric analysis (TGA) and isothermal gravimetric analysis (IGA). The effect of halogen substituent, especially in the ortho postion, is clear in the imidization proces, while polymerization proceeds almost equally in all systems. Thermal properties of homo and copolymers were correlated with their chemical structures. (author). 15 refs., 4

  5. Apparatus for washing out halogens

    Energy Technology Data Exchange (ETDEWEB)

    Pier, M; Hahn, J; Kroenig, W

    1941-03-26

    An apparatus is described for washing out of halogens and the like or liquid halogen compounds from the products, which are formed on pressure hydrogenation or splitting of carbon-containing material in the presence of halogens or halogen compounds, consisting of a washing apparatus installed between the reaction vessel and the hot separator, which is inclined in relatively small space for steam regulation and contains, with the steam, arranged baffles, especially spirals.

  6. Process for reducing halogen impurities in oil products

    Energy Technology Data Exchange (ETDEWEB)

    Basler, F.

    1990-08-14

    Oil products, in particular waste oils, may be efficiently reprocessed according to an economic and technically simple method for removing impurities, notably halogens. In this method, the oil product is treated at temperatures up to about 150{degree}C with an effective amount of an aqueous solution of at least one compound selected from the group consisting of a strong acid, a salt of a weak base and a strong acid and precursors thereof. The oil product obtained in this step is treated at increased temperatures with at least one halogen binding agent. The water and/or solids from the product so treated are separated out. The process of the invention can be carried out in a conventional stripping apparatus. The strong acid used in the first step is preferably selected from sulfurous acid, phosphoric acid, phosphorous acid, and phosphonic acid. The salt of the weak base and strong acid is preferably ammonium sulfate, ammonium bisulfate, ammonium sulfite, diammonium hydrogen phosphate, ammonium dihydrogen phosphate, ammonium phosphite, and ammonium phosphonic acid. The second step of the method is preferably a coagulation step in which organic halogen compounds break down into hydrogen halides which are neutralized by the added halogen binding agents. The preferred halogen binding agents are ammonia and/or an organic base. The coagulation is preferably carried out in heat exchangers so that the oil is heated in 3 stages and the oil from each stage is passed through a cascade tower. In the third step, additives may be used to enhance separation of the oil. Experiments are described to illustrate the method of the invention. 1 tab.

  7. Is halogen content the most important factor in the removal of halogenated trace organics by MBR treatment?

    Science.gov (United States)

    Hai, Faisal I; Tadkaew, Nichanan; McDonald, James A; Khan, Stuart J; Nghiem, Long D

    2011-05-01

    This study investigated the relationship between physicochemical properties (namely halogen content and hydrophobicity) of halogenated trace organics and their removal efficiencies by a laboratory scale membrane bioreactor (MBR) under stable operating conditions. The reported results demonstrated a combined effect of halogen content and hydrophobicity on the removal. Compounds with high halogen content (>0.3) were well removed (>85%) when they possessed high hydrophobicity (Log D>3.2), while those with lower Log D values were also well removed if they had low halogen content (BIOWIN index (which is based on only biodegradation) or a more specific index such as the halogen content (which captures a chemical aspect) appeared insufficient to predict the removal efficiency of halogenated compounds in MBR. Experimental data confirmed that the ratio of halogen content and Log D, which incorporates two important physico-chemical properties, is comparatively more suitable. Copyright © 2011 Elsevier Ltd. All rights reserved.

  8. Halogenated arsenenes as Dirac materials

    International Nuclear Information System (INIS)

    Tang, Wencheng; Sun, Minglei; Ren, Qingqiang; Wang, Sake; Yu, Jin

    2016-01-01

    Highlights: • We have revealed the presence of Dirac cone in fully-halogenated arsenene compounds. • All fully-halogenated arsenene except As_2I_2 would spontaneously form and stable in defending the thermal fluctuation in room temperature. - Abstract: Arsenene is the graphene-like arsenic nanosheet, which has been predicted very recently [S. Zhang, Z. Yan, Y. Li, Z. Chen, and H. Zeng, Angewandte Chemie, 127 (2015) 3155–3158]. Using first-principles calculations, we systematically investigate the structures and electronic properties of fully-halogenated arsenenes. Formation energy analysis reveals that all the fully-halogenated arsenenes except iodinated arsenene are energetically favorable and could be synthesized. We have revealed the presence of Dirac cone in fully-halogenated arsenene compounds. They may have great potential applications in next generation of high-performance devices.

  9. Dissociative Photoionization of 1-Halogenated Silacyclohexanes: Silicon Traps the Halogen.

    Science.gov (United States)

    Bodi, Andras; Sigurdardottir, Katrin Lilja; Kvaran, Ágúst; Bjornsson, Ragnar; Arnason, Ingvar

    2016-11-23

    The threshold photoelectron spectra and threshold photoionization mass spectra of 1-halogenated-1-silacyclohexanes, for the halogens X = F, Cl, Br, and I, have been obtained using synchrotron vacuum ultraviolet radiation and photoelectron photoion coincidence spectroscopy. As confirmed by a similar ionization onset and density functional theory molecular orbitals, the ionization to the ground state is dominated by electron removal from the silacyclohexane ring for X = F, Cl, and Br, and from the halogen lone pair for X = I. The breakdown diagrams show that the dissociative photoionization mechanism is also different for X = I. Whereas the parent ions decay by ethylene loss for X = F to Br in the low-energy regime, the iodine atom is lost for X = I. The first step is followed by a sequential ethylene loss at higher internal energies in each of the compounds. It is argued that the tendency of silicon to lower bond angles stabilizes the complex cation in which C 2 H 4 is η 2 -coordinated to it, and which precedes ethylene loss. Together with the relatively strong silicon-halogen bonds and the increased inductive effect of the silacyclohexane ring in stabilizing the cation, this explains the main differences observed in the fragmentation of the halogenated silacyclohexane and halogenated cyclohexane ions. The breakdown diagrams have been modeled taking into account slow dissociations at threshold and the resulting kinetic shift. The 0 K appearance energies have been obtained to within 0.08 eV for the ethylene loss for X = F to Br (10.56, 10.51, and 10.51 eV, respectively), the iodine atom loss for X = I (10.11 eV), the sequential ethylene loss for X = F to I (12.29, 12.01, 11.94, and 11.86 eV, respectively), and the minor channels of H loss for X = F (10.56 eV) and propylene loss in X = Cl (also at 10.56 eV). The appearance energies for the major channels likely correspond to the dissociative photoionization reaction energy.

  10. Boiling points of halogenated ethanes: an explanatory model implicating weak intermolecular hydrogen-halogen bonding.

    Science.gov (United States)

    Beauchamp, Guy

    2008-10-23

    This study explores via structural clues the influence of weak intermolecular hydrogen-halogen bonds on the boiling point of halogenated ethanes. The plot of boiling points of 86 halogenated ethanes versus the molar refraction (linked to polarizability) reveals a series of straight lines, each corresponding to one of nine possible arrangements of hydrogen and halogen atoms on the two-carbon skeleton. A multiple linear regression model of the boiling points could be designed based on molar refraction and subgroup structure as independent variables (R(2) = 0.995, standard error of boiling point 4.2 degrees C). The model is discussed in view of the fact that molar refraction can account for approximately 83.0% of the observed variation in boiling point, while 16.5% could be ascribed to weak C-X...H-C intermolecular interactions. The difference in the observed boiling point of molecules having similar molar refraction values but differing in hydrogen-halogen intermolecular bonds can reach as much as 90 degrees C.

  11. Evidence for Interfacial Halogen Bonding.

    Science.gov (United States)

    Swords, Wesley B; Simon, Sarah J C; Parlane, Fraser G L; Dean, Rebecca K; Kellett, Cameron W; Hu, Ke; Meyer, Gerald J; Berlinguette, Curtis P

    2016-05-10

    A homologous series of donor-π-acceptor dyes was synthesized, differing only in the identity of the halogen substituents about the triphenylamine (TPA; donor) portion of each molecule. Each Dye-X (X=F, Cl, Br, and I) was immobilized on a TiO2 surface to investigate how the halogen substituents affect the reaction between the light-induced charge-separated state, TiO2 (e(-) )/Dye-X(+) , with iodide in solution. Transient absorption spectroscopy showed progressively faster reactivity towards nucleophilic iodide with more polarizable halogen substituents: Dye-F < Dye-Cl < Dye-Br < Dye-I. Given that all other structural and electronic properties for the series are held at parity, with the exception of an increasingly larger electropositive σ-hole on the heavier halogens, the differences in dye regeneration kinetics for Dye-Cl, Dye-Br, and Dye-I are ascribed to the extent of halogen bonding with the nucleophilic solution species. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Tropospheric Halogen Chemistry

    Science.gov (United States)

    von Glasow, R.; Crutzen, P. J.

    2003-12-01

    Halogens are very reactive chemicals that are known to play an important role in anthropogenic stratospheric ozone depletion chemistry, first recognized by Molina and Rowland (1974). However, they also affect the chemistry of the troposphere. They are of special interest because they are involved in many reaction cycles that can affect the oxidation power of the atmosphere indirectly by influencing the main oxidants O3 and its photolysis product OH and directly, e.g., by reactions of the Cl radical with hydrocarbons (e.g., CH4).Already by the middle of the nineteenth century, Marchand (1852) reported the presence of bromine and iodine in rain and other natural waters. He also mentions the benefits of iodine in drinking water through the prevention of goitres and cretinism. In a prophetic monograph "Air and Rain: The Beginnings of a Chemical Climatology," Smith (1872) describes measurements of chloride in rain water, which he states to originate partly from the oceans by a process that he compares with the bursting of "soap bubbles" which produces "small vehicles" that transfer small spray droplets of seawater to the air. From deviations of the sulfate-to-chloride ratio in coastal rain compared to seawater, Smith concluded that chemical processes occur once the particles are airborne.For almost a century thereafter, however, atmospheric halogens received little attention. One exception was the work by Cauer (1939), who reported that iodine pollution has been significant in Western and Central Europe due to the inefficient burning of seaweed, causing mean gas phase atmospheric concentrations as high as or greater than 0.5 μg m-3. In his classical textbook Air Chemistry and Radioactivity, Junge (1963) devoted less than three pages to halogen gas phase chemistry, discussing chlorine and iodine. As reviewed by Eriksson (1959a, b), the main atmospheric source of halogens is sea salt, derived from the bursting of bubbles of air which are produced by ocean waves and other

  13. Symmetric and asymmetric halogen-containing metallocarboranylporphyrins and uses thereof

    Science.gov (United States)

    Miura, Michiko; Wu, Haitao

    2013-05-21

    The present invention is directed to low toxicity boronated compounds and methods for their use in the treatment, visualization, and diagnosis of tumors. More specifically, the present invention is directed to low toxicity halogenated, carborane-containing 5,10,15,20-tetraphenylporphyrin compounds and methods for their use particularly in boron neutron capture therapy (BNCT) and photodynamic therapy (PDT) for the treatment of tumors of the brain, head and neck, and surrounding tissue. The invention is also directed to using these halogenated, carborane-containing tetraphenylporphyrin compounds in methods of tumor imaging and/or diagnosis such as MRI, SPECT, or PET.

  14. Halogen bond: a long overlooked interaction.

    Science.gov (United States)

    Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo

    2015-01-01

    Because of their high electronegativity, halogen atoms are typically considered, in most of their derivatives, as sites of high electron density and it is commonly accepted that they can form attractive interactions by functioning as the electron donor site (nucleophilic site). This is the case when they work as hydrogen bond acceptor sites. However, the electron density in covalently bound halogens is anisotropically distributed. There is a region of higher electron density, accounting for the ability of halogens to function as electron donor sites in attractive interactions, and a region of lower electron density where the electrostatic potential is frequently positive (mainly in the heavier halogens). This latter region is responsible for the ability of halogen atoms to function as the electron-acceptor site (electrophilic site) in attractive interactions formed with a variety of lone pair-possessing atoms, anions, and π-systems. This ability is quite general and is shown by a wide diversity of halogenated compounds (e.g., organohalogen derivatives and dihalogens). According to the definition proposed by the International Union of Pure and Applied Chemistry, any attractive interactions wherein the halogen atom is the electrophile is named halogen bond (XB). In this chapter, it is discussed how the practice and the concept of XB developed and a brief history of the interaction is presented. Papers (either from the primary or secondary literature) which have reported major experimental findings in the field or which have given important theoretical contributions for the development of the concept are recollected in order to trace how a unifying and comprehensive categorization emerged encompassing all interactions wherein halogen atoms function as the electrophilic site.

  15. Construction of Tungsten Halogen, Pulsed LED, and Combined Tungsten Halogen-LED Solar Simulators for Solar Cell I-V Characterization and Electrical Parameters Determination

    Directory of Open Access Journals (Sweden)

    Anon Namin

    2012-01-01

    Full Text Available I-V characterization of solar cells is generally done under natural sunlight or solar simulators operating in either a continuous mode or a pulse mode. Simulators are classified on three features of irradiance, namely, spectral match with respect to air mass 1.5, spatial uniformity, and temporal stability. Commercial solar simulators use Xenon lamps and halogen lamps, whereas LED-based solar simulators are being developed. In this work, we build and test seven simulators for solar cell characterization, namely, one tungsten halogen simulator, four monochromatic (red, green, blue, and white LED simulators, one multicolor LED simulator, and one tungsten halogen-blue LED simulator. The seven simulators provide testing at nonstandard test condition. High irradiance from simulators is obtained by employing elevated supply voltage to tungsten halogen lamps and high pulsing voltages to LEDs. This new approach leads to higher irradiance not previously obtained from tungsten halogen lamps and LEDs. From I-V curves, electrical parameters of solar cell are made and corrected based on methods recommended in the IEC 60891 Standards. Corrected values obtained from non-STC measurements are in good agreement with those obtained from Class AAA solar simulator.

  16. Halogen bonding in solution: thermodynamics and applications.

    Science.gov (United States)

    Beale, Thomas M; Chudzinski, Michael G; Sarwar, Mohammed G; Taylor, Mark S

    2013-02-21

    Halogen bonds are noncovalent interactions in which covalently bound halogens act as electrophilic species. The utility of halogen bonding for controlling self-assembly in the solid state is evident from a broad spectrum of applications in crystal engineering and materials science. Until recently, it has been less clear whether, and to what extent, halogen bonding could be employed to influence conformation, binding or reactivity in the solution phase. This tutorial review summarizes and interprets solution-phase thermodynamic data for halogen bonding interactions obtained over the past six decades and highlights emerging applications in molecular recognition, medicinal chemistry and catalysis.

  17. Organic halogens in landfill leachates

    DEFF Research Database (Denmark)

    Grøn, C.; Christensen, J. B.; Jensen, Dorthe Lærke

    2000-01-01

    Using a group parameter, total organic halogens (TOX), high TOX concentrations were found in leachates and leachate contaminated groundwaters at two Danish mixed sanitary and hazardous waste sites. With commonly used screening procedures for organic contaminants, the individual halogenated organi...

  18. The unique role of halogen substituents in the design of modern agrochemicals.

    Science.gov (United States)

    Jeschke, Peter

    2010-01-01

    The past 30 years have witnessed a period of significant expansion in the use of halogenated compounds in the field of agrochemical research and development. The introduction of halogens into active ingredients has become an important concept in the quest for a modern agrochemical with optimal efficacy, environmental safety, user friendliness and economic viability. Outstanding progress has been made, especially in synthetic methods for particular halogen-substituted key intermediates that were previously prohibitively expensive. Interestingly, there has been a rise in the number of commercial products containing 'mixed' halogens, e.g. one or more fluorine, chlorine, bromine or iodine atoms in addition to one or more further halogen atoms. Extrapolation of the current trend indicates that a definite growth is to be expected in fluorine-substituted agrochemicals throughout the twenty-first century. A number of these recently developed agrochemical candidates containing halogen substituents represent novel classes of chemical compounds with new modes of action. However, the complex structure-activity relationships associated with biologically active molecules mean that the introduction of halogens can lead to either an increase or a decrease in the efficacy of a compound, depending on its changed mode of action, physicochemical properties, target interaction or metabolic susceptibility and transformation. In spite of modern design concepts, it is still difficult to predict the sites in a molecule at which halogen substitution will result in optimal desired effects. This review describes comprehensively the successful utilisation of halogens and their unique role in the design of modern agrochemicals, exemplified by various commercial products from Bayer CropScience coming from different agrochemical areas.

  19. Studies on halogen quenching through the Stern-Volmer plot

    International Nuclear Information System (INIS)

    Takiue, Makoto; Ishikawa, Hiroaki.

    1978-01-01

    The quenching effect for halogenated benzenes, methanes and ethanes have been investigated. The halogen quenching was accurately measured using the internal conversion electrons emitted from 113 Sn-sup(113m)In. From the quenching constants determined by the Stern-Volmer plots with respect to various halogen quenchers, the following results have been obtained. (1) The quenching constants increase with the number of halogen substituents, so as linearly in halogenated benzenes and exponentially in halogenated methanes and ethanes. Even the isomers of halogenides have different quenching constants. (2) There is a linearity between logarithm of the quenching constant and a polarographic half-wave reduction potential. (3) Electron excitation provides larger quenching constants than UV excitation for halogenated methanes. Based on these results, the mechanism of halogen quenching have been discussed in connection with the exciplex formation. (auth.)

  20. Independent Evolution of Six Families of Halogenating Enzymes.

    Science.gov (United States)

    Xu, Gangming; Wang, Bin-Gui

    2016-01-01

    Halogenated natural products are widespread in the environment, and the halogen atoms are typically vital to their bioactivities. Thus far, six families of halogenating enzymes have been identified: cofactor-free haloperoxidases (HPO), vanadium-dependent haloperoxidases (V-HPO), heme iron-dependent haloperoxidases (HI-HPO), non-heme iron-dependent halogenases (NI-HG), flavin-dependent halogenases (F-HG), and S-adenosyl-L-methionine (SAM)-dependent halogenases (S-HG). However, these halogenating enzymes with similar biological functions but distinct structures might have evolved independently. Phylogenetic and structural analyses suggest that the HPO, V-HPO, HI-HPO, NI-HG, F-HG, and S-HG enzyme families may have evolutionary relationships to the α/β hydrolases, acid phosphatases, peroxidases, chemotaxis phosphatases, oxidoreductases, and SAM hydroxide adenosyltransferases, respectively. These halogenating enzymes have established sequence homology, structural conservation, and mechanistic features within each family. Understanding the distinct evolutionary history of these halogenating enzymes will provide further insights into the study of their catalytic mechanisms and halogenation specificity.

  1. Small-Molecule Organic Photovoltaic Modules Fabricated via Halogen-Free Solvent System with Roll-to-Roll Compatible Scalable Printing Method.

    Science.gov (United States)

    Heo, Youn-Jung; Jung, Yen-Sook; Hwang, Kyeongil; Kim, Jueng-Eun; Yeo, Jun-Seok; Lee, Sehyun; Jeon, Ye-Jin; Lee, Donmin; Kim, Dong-Yu

    2017-11-15

    For the first time, the photovoltaic modules composed of small molecule were successfully fabricated by using roll-to-roll compatible printing techniques. In this study, blend films of small molecules, BTR and PC 71 BM were slot-die coated using a halogen-free solvent system. As a result, high efficiencies of 7.46% and 6.56% were achieved from time-consuming solvent vapor annealing (SVA) treatment and roll-to-roll compatible solvent additive approaches, respectively. After successful verification of our roll-to-roll compatible method on small-area devices, we further fabricated large-area photovoltaic modules with a total active area of 10 cm 2 , achieving a power conversion efficiency (PCE) of 4.83%. This demonstration of large-area photovoltaic modules through roll-to-roll compatible printing methods, even based on a halogen-free solvent, suggests the great potential for the industrial-scale production of organic solar cells (OSCs).

  2. A simple and automated sample preparation system for subsequent halogens determination: Combustion followed by pyrohydrolysis.

    Science.gov (United States)

    Pereira, L S F; Pedrotti, M F; Vecchia, P Dalla; Pereira, J S F; Flores, E M M

    2018-06-20

    A simple and automated system based on combustion followed by a pyrohydrolysis reaction was proposed for further halogens determination. This system was applied for digestion of soils containing high (90%) and also low (10%) organic matter content for further halogens determination. The following parameters were evaluated: sample mass, use of microcrystalline cellulose and heating time. For analytes absorption, a diluted alkaline solution (6 mL of 25 mmol L -1  NH 4 OH) was used in all experiments. Up to 400 mg of soil with high organic matter content and 100 mg of soil with low organic matter content (mixed with 400 mg of cellulose) could be completely digested using the proposed system. Quantitative results for all halogens were obtained using less than 12 min of sample preparation step (about 1.8 min for sample combustion and 10 min for pyrohydrolysis). The accuracy was evaluated using a certified reference material of coal and spiked samples. No statistical difference was observed between the certified values and results obtained by the proposed method. Additionally, the recoveries obtained using spiked samples were in the range of 98-103% with relative standard deviation values lower than 5%. The limits of quantification obtained for F, Cl, Br and I for soil with high (400 mg of soil) and low (100 mg of soil) organic matter were in the range of 0.01-2 μg g -1 and 0.07-59 μg g -1 , respectively. The proposed system was considered as a simple and suitable alternative for soils digestion for further halogens determination by ion chromatography and inductively coupled plasma mass spectrometry techniques. Copyright © 2018 Elsevier B.V. All rights reserved.

  3. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.

    Science.gov (United States)

    Ibrahim, Mahmoud A A

    2011-10-24

    The performance of semiempirical molecular-orbital methods--MNDO, MNDO-d, AM1, RM1, PM3 and PM6--in describing halogen bonding was evaluated, and the results were compared with molecular mechanical (MM) and quantum mechanical (QM) data. Three types of performance were assessed: (1) geometrical optimizations and binding energy calculations for 27 halogen-containing molecules complexed with various Lewis bases (Two of the tested methods, AM1 and RM1, gave results that agree with the QM data.); (2) charge distribution calculations for halobenzene molecules, determined by calculating the solvation free energies of the molecules relative to benzene in explicit and implicit generalized Born (GB) solvents (None of the methods gave results that agree with the experimental data.); and (3) appropriateness of the semiempirical methods in the hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme, investigated by studying the molecular inhibition of CK2 protein by eight halobenzimidazole and -benzotriazole derivatives using hybrid QM/MM molecular-dynamics (MD) simulations with the inhibitor described at the QM level by the AM1 method and the rest of the system described at the MM level. The pure MM approach with inclusion of an extra point of positive charge on the halogen atom approach gave better results than the hybrid QM/MM approach involving the AM1 method. Also, in comparison with the pure MM-GBSA (generalized Born surface area) binding energies and experimental data, the calculated QM/MM-GBSA binding energies of the inhibitors were improved by replacing the G(GB,QM/MM) solvation term with the corresponding G(GB,MM) term.

  4. Halogens determination in vegetable NBS standard reference materials

    International Nuclear Information System (INIS)

    Stella, R.; Genova, N.; Di Casa, M.

    1977-01-01

    Levels of all four halogens in Orchard Leaves, Pine Needles and Tomato Leaves NBS reference standards were determined. For fluorine a spiking isotope dilution method was used followed by HF absorption on glass beads. Instrumental nuclear activation analysis was adopted for chlorine and bromine determination. Radiochemical separation by a distillation procedure was necessary for iodine nuclear activation analysis after irradiation. Activation parameters of Cl, Br and I are reported. Results of five determinations for each halogen in Orchard Leaves, Pine Needles and Tomato Leaves NBS Standard Materials and Standard deviations of the mean are reported. (T.I.)

  5. Passivation of quartz for halogen-containing light sources

    Science.gov (United States)

    Falkenstein, Zoran

    1999-01-01

    Lifetime of halogen containing VUV, UV, visible or IR light sources can be extended by passivating the quartz or glass gas containers with halogens prior to filling the quartz with the halogen and rare gas mixtures used to produce the light.

  6. Organic halogens in spruce forest throughfall

    DEFF Research Database (Denmark)

    Öberg, G.; Johansen, C.; Grøn, C.

    1998-01-01

    . No relationship between the position of the collectors and the forest edge or dominating wind-direction was found, suggesting that dry deposition was not a major source. The concentration of organic halogens was related to that of organic carbon and decreased from the tree-trunk and outwards. In addition......, the concentrations were higher during the growing season than during the dormant season. This indicates that the major part of the organic carbon and organic halogens in spruce forest throughfall originates from canopy leachates or other internal sources. (C) 1998 Elsevier Science Ltd.......Deposition of dissolved organic halogens by throughfall was determined in a small spruce forest site in Denmark (56 degrees 28'N, 8 degrees 24'E). The mean annual deposition of dissolved organic halogens was 377 g ha(-1)yr(-1), and larger than the general deposition by precipitation...

  7. 7 CFR 94.303 - Analytical methods.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 3 2010-01-01 2010-01-01 false Analytical methods. 94.303 Section 94.303 Agriculture... POULTRY AND EGG PRODUCTS Processed Poultry Products § 94.303 Analytical methods. The analytical methods... latest edition of the Official Methods of Analysis of AOAC INTERNATIONAL, Suite 500, 481 North Frederick...

  8. 7 CFR 98.4 - Analytical methods.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 3 2010-01-01 2010-01-01 false Analytical methods. 98.4 Section 98.4 Agriculture....4 Analytical methods. (a) The majority of analytical methods used by the USDA laboratories to perform analyses of meat, meat food products and MRE's are listed as follows: (1) Official Methods of...

  9. Experimental and computational evidence of halogen bonds involving astatine

    Science.gov (United States)

    Guo, Ning; Maurice, Rémi; Teze, David; Graton, Jérôme; Champion, Julie; Montavon, Gilles; Galland, Nicolas

    2018-03-01

    The importance of halogen bonds—highly directional interactions between an electron-deficient σ-hole moiety in a halogenated compound and an acceptor such as a Lewis base—is being increasingly recognized in a wide variety of fields from biomedicinal chemistry to materials science. The heaviest halogens are known to form stronger halogen bonds, implying that if this trend continues down the periodic table, astatine should exhibit the highest halogen-bond donating ability. This may be mitigated, however, by the relativistic effects undergone by heavy elements, as illustrated by the metallic character of astatine. Here, the occurrence of halogen-bonding interactions involving astatine is experimentally evidenced. The complexation constants of astatine monoiodide with a series of organic ligands in cyclohexane solution were derived from distribution coefficient measurements and supported by relativistic quantum mechanical calculations. Taken together, the results show that astatine indeed behaves as a halogen-bond donor—a stronger one than iodine—owing to its much more electrophilic σ-hole.

  10. 7 CFR 93.4 - Analytical methods.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 3 2010-01-01 2010-01-01 false Analytical methods. 93.4 Section 93.4 Agriculture... PROCESSED FRUITS AND VEGETABLES Citrus Juices and Certain Citrus Products § 93.4 Analytical methods. (a) The majority of analytical methods for citrus products are found in the Official Methods of Analysis of AOAC...

  11. Guidelines for the determination of halogenated dibenzo-p-dioxins and dibenzofurans in commercial products. Final report, March 1985-July 1986

    International Nuclear Information System (INIS)

    Steele, D.H.; Stanley, J.S.

    1987-01-01

    The determination of halogenated dibenzo-p-dioxins (HDDs) and dibenzofurans (HDFs) in commercial products require specific and sensitive analytical procedures. The development of methods for the measurement of HDD and HDF in commercial products is complicated by the diverse range of matrices, the potentially large number of halogenated (specifically chloro, bromo, or bromo/chloro) HDD and HDF congeners and potential interference due to major components of the product matrices. This report provides: (1) a review of the literature pertaining to commercial product analyses for HDDs and HDFs; (2) detail on the total number of bromo, chloro, and bromo/chloro HDDs and HDFs; (3) a tentative scheme for the analysis of HDDs and HDFs in diverse matrices; and (4) guidelines for the high-resolution gas chromatography/ mass spectrometry or electron capture detector analysis of commercial products for HDDs and HDFs. The guidelines specify a rigorous OA/QC program for the analysis of the commercial products

  12. 7 CFR 94.103 - Analytical methods.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 3 2010-01-01 2010-01-01 false Analytical methods. 94.103 Section 94.103 Agriculture... POULTRY AND EGG PRODUCTS Voluntary Analyses of Egg Products § 94.103 Analytical methods. The analytical methods used by the Science and Technology Division laboratories to perform voluntary analyses for egg...

  13. Removal of Intermediate Aromatic Halogenated DBPs by Activated Carbon Adsorption: A New Approach to Controlling Halogenated DBPs in Chlorinated Drinking Water.

    Science.gov (United States)

    Jiang, Jingyi; Zhang, Xiangru; Zhu, Xiaohu; Li, Yu

    2017-03-21

    During chlorine disinfection of drinking water, chlorine may react with natural organic matter (NOM) and bromide ion in raw water to generate halogenated disinfection byproducts (DBPs). To mitigate adverse effects from DBP exposure, granular activated carbon (GAC) adsorption has been considered as one of the best available technologies for removing NOM (DBP precursor) in drinking water treatment. Recently, we have found that many aromatic halogenated DBPs form in chlorination, and they act as intermediate DBPs to decompose and form commonly known DBPs including trihalomethanes and haloacetic acids. In this work, we proposed a new approach to controlling drinking water halogenated DBPs by GAC adsorption of intermediate aromatic halogenated DBPs during chlorination, rather than by GAC adsorption of NOM prior to chlorination (i.e., traditional approach). Rapid small-scale column tests were used to simulate GAC adsorption in the new and traditional approaches. Significant reductions of aromatic halogenated DBPs were observed in the effluents with the new approach; the removals of total organic halogen, trihalomethanes, and haloacetic acids by the new approach always exceeded those by the traditional approach; and the effluents with the new approach were considerably less developmentally toxic than those with the traditional approach. Our findings indicate that the new approach is substantially more effective in controlling halogenated DBPs than the traditional approach.

  14. Detection of halogenated flame retardants in polyurethane foam by particle induced X-ray emission

    International Nuclear Information System (INIS)

    Maley, Adam M.; Falk, Kyle A.; Hoover, Luke; Earlywine, Elly B.; Seymour, Michael D.; DeYoung, Paul A.; Blum, Arlene; Stapleton, Heather M.; Peaslee, Graham F.

    2015-01-01

    A novel application of particle-induced X-ray emission (PIXE) has been developed to detect the presence of chlorinated and brominated flame retardant chemicals in polyurethane foams. Traditional Gas Chromatography–Mass Spectrometry (GC–MS) methods for the detection and identification of halogenated flame retardants in foams require extensive sample preparation and data acquisition time. The elemental analysis of the halogens in polyurethane foam performed by PIXE offers the opportunity to identify the presence of halogenated flame retardants in a fraction of the time and sample preparation cost. Through comparative GC–MS and PIXE analysis of 215 foam samples, excellent agreement between the two methods was obtained. These results suggest that PIXE could be an ideal rapid screening method for the presence of chlorinated and brominated flame retardants in polyurethane foams

  15. Detection of halogenated flame retardants in polyurethane foam by particle induced X-ray emission

    Energy Technology Data Exchange (ETDEWEB)

    Maley, Adam M.; Falk, Kyle A.; Hoover, Luke; Earlywine, Elly B.; Seymour, Michael D. [Department of Chemistry, Hope College, 35 E. 12th Street, Holland, MI 49423 (United States); DeYoung, Paul A. [Department of Physics, Hope College, 27 Graves Place, Holland, MI 49423 (United States); Blum, Arlene [Green Science Policy Institute, Box 5455, Berkeley, CA 94705 (United States); Stapleton, Heather M. [Nicholas School of the Environment, Duke University, LSRC Box 90328, Durham, NC 27708 (United States); Peaslee, Graham F., E-mail: peaslee@hope.edu [Department of Chemistry, Hope College, 35 E. 12th Street, Holland, MI 49423 (United States)

    2015-09-01

    A novel application of particle-induced X-ray emission (PIXE) has been developed to detect the presence of chlorinated and brominated flame retardant chemicals in polyurethane foams. Traditional Gas Chromatography–Mass Spectrometry (GC–MS) methods for the detection and identification of halogenated flame retardants in foams require extensive sample preparation and data acquisition time. The elemental analysis of the halogens in polyurethane foam performed by PIXE offers the opportunity to identify the presence of halogenated flame retardants in a fraction of the time and sample preparation cost. Through comparative GC–MS and PIXE analysis of 215 foam samples, excellent agreement between the two methods was obtained. These results suggest that PIXE could be an ideal rapid screening method for the presence of chlorinated and brominated flame retardants in polyurethane foams.

  16. Enzymatic Halogenation and Dehalogenation Reactions: Pervasive and Mechanistically Diverse.

    Science.gov (United States)

    Agarwal, Vinayak; Miles, Zachary D; Winter, Jaclyn M; Eustáquio, Alessandra S; El Gamal, Abrahim A; Moore, Bradley S

    2017-04-26

    Naturally produced halogenated compounds are ubiquitous across all domains of life where they perform a multitude of biological functions and adopt a diversity of chemical structures. Accordingly, a diverse collection of enzyme catalysts to install and remove halogens from organic scaffolds has evolved in nature. Accounting for the different chemical properties of the four halogen atoms (fluorine, chlorine, bromine, and iodine) and the diversity and chemical reactivity of their organic substrates, enzymes performing biosynthetic and degradative halogenation chemistry utilize numerous mechanistic strategies involving oxidation, reduction, and substitution. Biosynthetic halogenation reactions range from simple aromatic substitutions to stereoselective C-H functionalizations on remote carbon centers and can initiate the formation of simple to complex ring structures. Dehalogenating enzymes, on the other hand, are best known for removing halogen atoms from man-made organohalogens, yet also function naturally, albeit rarely, in metabolic pathways. This review details the scope and mechanism of nature's halogenation and dehalogenation enzymatic strategies, highlights gaps in our understanding, and posits where new advances in the field might arise in the near future.

  17. 7 CFR 94.4 - Analytical methods.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 3 2010-01-01 2010-01-01 false Analytical methods. 94.4 Section 94.4 Agriculture... POULTRY AND EGG PRODUCTS Mandatory Analyses of Egg Products § 94.4 Analytical methods. The majority of analytical methods used by the USDA laboratories to perform mandatory analyses for egg products are listed as...

  18. Molecular activation analysis for organo-halogen contaminants in yogurt

    International Nuclear Information System (INIS)

    Zhang Hong; Chai Zhifang

    2004-01-01

    The concentrations of total halogen (TX), extractable organo-halogen (EOX), extractable persistent organo-halogen (EPOX), organo-chlorine pesticides (OCPs) and polychlorinated biphenyls (PCBs) in 18 different yogurt specimens of 14 brands from Beijing, Tianjin, Shanghai, Guangzhou and Shijiazhuang were determined by epithermal neutron activation analysis (ENAA), molecular activation analysis (MAA) and GC-Mass Spectrometry (GC-MS), respectively. The results indicated that the halogen in yogurt mainly existed as inorganic species and non-extractable organo-halogen compounds. About 1/3 to 1/4 of EOX was EPOX. Further, EOCl and EPOCl were the main organo-halogen species in yogurt. The average concentration of the unknown organo-chlorine was 96% of the EPOCl. HCHs and DDTs were still the main contaminants of OCPs in the yogurt of interest. Also, PCB202, PCB103 and PCB208 were the main contaminants of PCBs. (authors)

  19. Determination of halogen content in glass for assessment of melter decontamination factors

    International Nuclear Information System (INIS)

    Goles, R.W.

    1996-03-01

    Melter decontamination factor (DF) values for the halogens (fluorine, chlorine, and iodine) are important to the Hanford Waste Vitrification Plant (HWVP) process because of the potential influence of DF on secondary-waste recycle strategies (fluorine and chlorine) as well as its impact on off-gas emissions (iodine). This study directly establishes the concentrations of halides-in HWVP simulated reference glasses rather than relying on indirect off-gas data. For fluorine and chlorine, pyrohydrolysis coupled with halide (ion chromatographic) detection has proven to be a useful analytical approach suitable for glass matrices, sensitive enough for the range of halogens encountered, and compatible with remote process support applications. Results obtained from pyrohydrolytic analysis of pilot-scale ceramic melter (PSCM) -22 and -23 glasses indicate that the processing behavior of fluorine and chlorine is quite variable even under similar processing conditions. Specifically, PSCM-23 glass exhibited a ∼90% halogen (F and Cl) retention efficiency, while only 20% was incorporated in PSCM-22 glass. These two sets of very dissimilar test results clearly do not form a sufficient basis for establishing design DF values for fluorine and chlorine. Because the present data do not provide any new halogen volatility information, but instead reconfirm the validity of previously obtained offgas derived values, melter DF values of 4, 2, and 1 for fluorine, chlorine, and iodine, respectively, are recommended for adoption; these values were conservatively established by a team of responsible engineers at Westinghouse Hanford Company (WHC) and Pacific Northwest Laboratory (PNL) on the basis of average behavior for many comparable melter tests. In the absence of further HWVP process data, these average melter DFs are the best values currently available

  20. Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases.

    Science.gov (United States)

    Alkorta, Ibon; Blanco, Fernando; Solimannejad, Mohammad; Elguero, Jose

    2008-10-30

    A theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH 3, N 2, and NCH) has been carried out by means of ab initio methods, up to MP2/aug-cc-pVTZ computational method. In general, two minima complexes are found, one with an OH...N hydrogen bond and the other one with a X...N halogen bond. While the first one is more stable for the smallest halogen derivatives, the two complexes present similar stabilities for the iodine case and the halogen-bonded structure is the most stable one for the hypoastatous acid complexes.

  1. Halogens in chondritic meteorites and terrestrial accretion

    Science.gov (United States)

    Clay, Patricia L.; Burgess, Ray; Busemann, Henner; Ruzié-Hamilton, Lorraine; Joachim, Bastian; Day, James M. D.; Ballentine, Christopher J.

    2017-11-01

    Volatile element delivery and retention played a fundamental part in Earth’s formation and subsequent chemical differentiation. The heavy halogens—chlorine (Cl), bromine (Br) and iodine (I)—are key tracers of accretionary processes owing to their high volatility and incompatibility, but have low abundances in most geological and planetary materials. However, noble gas proxy isotopes produced during neutron irradiation provide a high-sensitivity tool for the determination of heavy halogen abundances. Using such isotopes, here we show that Cl, Br and I abundances in carbonaceous, enstatite, Rumuruti and primitive ordinary chondrites are about 6 times, 9 times and 15-37 times lower, respectively, than previously reported and usually accepted estimates. This is independent of the oxidation state or petrological type of the chondrites. The ratios Br/Cl and I/Cl in all studied chondrites show a limited range, indistinguishable from bulk silicate Earth estimates. Our results demonstrate that the halogen depletion of bulk silicate Earth relative to primitive meteorites is consistent with the depletion of lithophile elements of similar volatility. These results for carbonaceous chondrites reveal that late accretion, constrained to a maximum of 0.5 ± 0.2 per cent of Earth’s silicate mass, cannot solely account for present-day terrestrial halogen inventories. It is estimated that 80-90 per cent of heavy halogens are concentrated in Earth’s surface reservoirs and have not undergone the extreme early loss observed in atmosphere-forming elements. Therefore, in addition to late-stage terrestrial accretion of halogens and mantle degassing, which has removed less than half of Earth’s dissolved mantle gases, the efficient extraction of halogen-rich fluids from the solid Earth during the earliest stages of terrestrial differentiation is also required to explain the presence of these heavy halogens at the surface. The hydropilic nature of halogens, whereby they track

  2. Organic halogen compounds in the environment

    International Nuclear Information System (INIS)

    1979-07-01

    There are 20 research reports on selected problems concerning the analysis, the occurence, and the behaviour of a wide spectrum of organic halogen compounds. The work was carried out in the framework of the project 'Organic Halogen Compounds in the Environment', financed by the BMFT, between 1975 and 1978. (orig.) [de

  3. Process for removal of hydrogen halides or halogens from incinerator gas

    Science.gov (United States)

    Huang, H.S.; Sather, N.F.

    1987-08-21

    A process for reducing the amount of halogens and halogen acids in high temperature combustion gas and through their removal, the formation of halogenated organics at lower temperatures, with the reduction being carried out electrochemically by contacting the combustion gas with the negative electrode of an electrochemical cell and with the halogen and/or halogen acid being recovered at the positive electrode.

  4. Ozone Depletion in Tropospheric Volcanic Plumes: From Halogen-Poor to Halogen-Rich Emissions

    Directory of Open Access Journals (Sweden)

    Tjarda J. Roberts

    2018-02-01

    Full Text Available Volcanic halogen emissions to the troposphere undergo a rapid plume chemistry that destroys ozone. Quantifying the impact of volcanic halogens on tropospheric ozone is challenging, only a few observations exist. This study presents measurements of ozone in volcanic plumes from Kīlauea (HI, USA, a low halogen emitter. The results are combined with published data from high halogen emitters (Mt Etna, Italy; Mt Redoubt, AK, USA to identify controls on plume processes. Ozone was measured during periods of relatively sustained Kīlauea plume exposure, using an Aeroqual instrument deployed alongside Multi-Gas SO2 and H2S sensors. Interferences were accounted for in data post-processing. The volcanic H2S/SO2 molar ratio was quantified as 0.03. At Halema‘uma‘u crater-rim, ozone was close to ambient in the emission plume (at 10 ppmv SO2. Measurements in grounding plume (at 5 ppmv SO2 about 10 km downwind of Pu‘u ‘Ō‘ō showed just slight ozone depletion. These Kīlauea observations contrast with substantial ozone depletion reported at Mt Etna and Mt Redoubt. Analysis of the combined data from these three volcanoes identifies the emitted Br/S as a strong but non-linear control on the rate of ozone depletion. Model simulations of the volcanic plume chemistry highlight that the proportion of HBr converted into reactive bromine is a key control on the efficiency of ozone depletion. This underlines the importance of chemistry in the very near-source plume on the fate and atmospheric impacts of volcanic emissions to the troposphere.

  5. Comparison of nuclear analytical methods with competitive methods

    International Nuclear Information System (INIS)

    1987-10-01

    The use of nuclear analytical techniques, especially neutron activation analysis, already have a 50 year old history. Today several sensitive and accurate, non-nuclear trace element analytical techniques are available and new methods are continuously developed. The IAEA is supporting the development of nuclear analytical laboratories in its Member States. In order to be able to advise the developing countries which methods to use in different applications, it is important to know the present status and development trends of nuclear analytical methods, what are their benefits, drawbacks and recommended fields of application, compared with other, non-nuclear techniques. In order to get an answer to these questions the IAEA convened this Advisory Group Meeting. This volume is the outcome of the presentations and discussions of the meeting. A separate abstract was prepared for each of the 21 papers. Refs, figs, tabs

  6. Life cycle management of analytical methods.

    Science.gov (United States)

    Parr, Maria Kristina; Schmidt, Alexander H

    2018-01-05

    In modern process management, the life cycle concept gains more and more importance. It focusses on the total costs of the process from invest to operation and finally retirement. Also for analytical procedures an increasing interest for this concept exists in the recent years. The life cycle of an analytical method consists of design, development, validation (including instrumental qualification, continuous method performance verification and method transfer) and finally retirement of the method. It appears, that also regulatory bodies have increased their awareness on life cycle management for analytical methods. Thus, the International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use (ICH), as well as the United States Pharmacopeial Forum discuss the enrollment of new guidelines that include life cycle management of analytical methods. The US Pharmacopeia (USP) Validation and Verification expert panel already proposed a new General Chapter 〈1220〉 "The Analytical Procedure Lifecycle" for integration into USP. Furthermore, also in the non-regulated environment a growing interest on life cycle management is seen. Quality-by-design based method development results in increased method robustness. Thereby a decreased effort is needed for method performance verification, and post-approval changes as well as minimized risk of method related out-of-specification results. This strongly contributes to reduced costs of the method during its life cycle. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Retention of Halogens in Waste Glass

    Energy Technology Data Exchange (ETDEWEB)

    Hrma, Pavel R.

    2010-05-01

    In spite of their potential roles as melting rate accelerators and foam breakers, halogens are generally viewed as troublesome components for glass processing. Of five halogens, F, Cl, Br, I, and At, all but At may occur in nuclear waste. A nuclear waste feed may contain up to 10 g of F, 4 g of Cl, and ≤100 mg of Br and I per kg of glass. The main concern is halogen volatility, producing hazardous fumes and particulates, and the radioactive iodine 129 isotope of 1.7x10^7-year half life. Because F and Cl are soluble in oxide glasses and tend to precipitate on cooling, they can be retained in the waste glass in the form of dissolved constituents or as dispersed crystalline inclusions. This report compiles known halogen-retention data in both high-level waste (HLW) and low-activity waste (LAW) glasses. Because of its radioactivity, the main focus is on I. Available data on F and Cl were compiled for comparison. Though Br is present in nuclear wastes, it is usually ignored; no data on Br retention were found.

  8. Halogen-Mediated Conversion of Hydrocarbons to Commodities.

    Science.gov (United States)

    Lin, Ronghe; Amrute, Amol P; Pérez-Ramírez, Javier

    2017-03-08

    Halogen chemistry plays a central role in the industrial manufacture of various important chemicals, pharmaceuticals, and polymers. It involves the reaction of halogens or halides with hydrocarbons, leading to intermediate compounds which are readily converted to valuable commodities. These transformations, predominantly mediated by heterogeneous catalysts, have long been successfully applied in the production of polymers. Recent discoveries of abundant conventional and unconventional natural gas reserves have revitalized strong interest in these processes as the most cost-effective gas-to-liquid technologies. This review provides an in-depth analysis of the fundamental understanding and applied relevance of halogen chemistry in polymer industries (polyvinyl chloride, polyurethanes, and polycarbonates) and in the activation of light hydrocarbons. The reactions of particular interest include halogenation and oxyhalogenation of alkanes and alkenes, dehydrogenation of alkanes, conversion of alkyl halides, and oxidation of hydrogen halides, with emphasis on the catalyst, reactor, and process design. Perspectives on the challenges and directions for future development in this exciting field are provided.

  9. E. S. R. studies of halogenated pyrimidines in. gamma. -irradiated alkaline glasses. [Halogenated uracil bases; bromouridine; bromodeoxyuridine

    Energy Technology Data Exchange (ETDEWEB)

    Simpson, L D; Zimbrick, J D [Kansas Univ., Lawrence (USA)

    1975-11-01

    The reactions of mobile electrons (e/sup -//sub m/) and oxygen radical anions (O./sup -/) with halogenated bases and nucleosides have been studied in ..gamma..-irradiated alkaline glasses by e.s.r. and specific halogen-ion electrode techniques. It was shown that electrons react with halogenated uracil bases (XUr where X = Cl, Br, I but not F) by dissociative electron attachment to form uracil-5-yl radicals (U.) and halogen anions. The relative rates of reaction of e/sup -//sub m/ with XUr decreased in the sequence BrUr > ClUr > FUr > IUr. Thermal annealing studies carried out on U. in H/sub 2/O and D/sub 2/O matrices supported the hypothesis that U. in H/sub 2/O hydrates across the 5-6 double bond in the temperature region 135/sup 0/ to 155/sup 0/ K, and deuterates to a much smaller extent in D/sub 2/O at temperatures above 155/sup 0/ K. Studies on bromouridine and bromodeoxyuridine suggested that e/sup -/sub(m) reacts with the base moieties to form U. type radicals which abstract H. from the sugar moieties of adjacent nucleosides.

  10. 40 CFR 141.704 - Analytical methods.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 22 2010-07-01 2010-07-01 false Analytical methods. 141.704 Section... Monitoring Requirements § 141.704 Analytical methods. (a) Cryptosporidium. Systems must analyze for Cryptosporidium using Method 1623: Cryptosporidium and Giardia in Water by Filtration/IMS/FA, 2005, United States...

  11. Integrated analysis of halogenated organic pollutants in sub-millilitre volumes of venous and umbilical cord blood sera

    Energy Technology Data Exchange (ETDEWEB)

    Grimalt, Joan O.; Carrizo, Daniel; Otero, Raquel; Vizcaino, Esther [Institute of Environmental Assessment and Water Research (IDAeA-CSIC), Department of Environmental Chemistry, Barcelona, Catalonia (Spain); Howsam, Mike [Universite de Lille 2, Centre Universitaire de Mesure et d' Analyse, Faculte de Pharmacie, Lille (France); Rodrigues de Marchi, Mary Rosa [Institute of Chemistry UNESP, Department of Analytical Chemistry, Araraquara, SP (Brazil)

    2010-03-15

    A rapid, robust and economical method for the analysis of persistent halogenated organic compounds in small volumes of human serum and umbilical cord blood is described. The pollutants studied cover a broad range of molecules of contemporary epidemiological and legislative concern, including polychlorobiphenyls (PCBs), polychlorobenzenes (CBs), hexachlorocyclohexanes (HCHs), DDTs, polychlorostyrenes (PCSs) and polybromodiphenyl ethers (PBDEs). Extraction and clean-up with n-hexane and concentrated sulphuric acid was followed with analysis by gas chromatography coupled to electron capture (GC-ECD) and GC coupled to negative ion chemical ionisation mass spectrometry (GC-NICI-MS). The advantages of this method rest in the broad range of analytes and its simplicity and robustness, while the use of concentrated sulphuric acid extraction/clean-up destroys viruses that may be present in the samples. Small volumes of reference serum between 50 and 1000{mu}L were extracted and the limits of detection/quantification and repeatability were determined. Recoveries of spiked compounds for the extraction of small volumes ({>=}300 {mu}L) of the spiked reference serum were between 90% and 120%. The coefficients of variation of repeatability ranged from 0.1-14%, depending on the compound. Samples of 4-year-old serum and umbilical cord blood (n=73 and 40, respectively) from a population inhabiting a village near a chloro-alkali plant were screened for the above-mentioned halogenated pollutants using this method and the results are briefly described. (orig.)

  12. 40 CFR 141.89 - Analytical methods.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 22 2010-07-01 2010-07-01 false Analytical methods. 141.89 Section 141...) NATIONAL PRIMARY DRINKING WATER REGULATIONS Control of Lead and Copper § 141.89 Analytical methods. (a... shall be conducted with the methods in § 141.23(k)(1). (1) Analyses for alkalinity, calcium...

  13. Retention efficiencies of halogenated and non-halogenated hydrocarbons in selected wetland ecosystem in Lake Victoria Basin

    Directory of Open Access Journals (Sweden)

    Shadrack Mule

    2015-06-01

    Full Text Available The determination of retention efficiencies of halogenated and non-halogenated hydrocarbon in selected wetland ecosystems in Lake Victoria basin was carried out. Qualitative and quantitative determination of the presence of residual hydrocarbons in Kigwal/Kimondi, Nyando and Nzoia wetland ecosystems using Gas Chromatography - Mass Spectrometer (GC-MS instrument indicated the presence of residual organochlorines, organophosphorus, carbamates and synthetic pyrethroid hydrocarbons in water, sediment and plant materials. In order to compare the retention efficiencies of the wetlands, the wetland ecosystems were divided into three different sections, namely: inlet, mid and outlet. Calculations of mass balances of residual halogenated and non-halogenated hydrocarbons at the respective sections was done taking into account the partition of the studied compounds in samples of water, sediments and papyrus reed plant materials and analyzed using validated Gas Chromatography - Mass Spectrometer (GC-MS method. From the analysis, several residual hydrocarbons namely: bendiocarb, benzene hexachloride (BHC, carbaryl, cypermethrin, decis, deltamethrin, diazinon, dieldrin, DDT, DDD, DDE, malathion, propoxur, sumithion, 5-phenylrhodanine, 1,3,5-trichlorobenzene, 1-(2-phenoxybenzylhydrazine were detected and quantified. The levels of the selected residual hydrocarbons in water samples were used to calculate the retention efficiencies of a specific hydrocarbon and the values recorded. Generally, River Nyando wetland recorded mean percentage retention efficiencies of 76 and 94% for dry and rainy seasons respectively; Kigwal/Kimondi wetland had seasonal mean percentage retention efficiencies of 63 to 78%. River Nzoia also had calculated seasonal mean percentage retention efficiencies of between 56 to 88%. Dry season had lower mean percentages retention efficiencies as compared to rainy season in the three wetlands of interest during the period of study. The study

  14. Nuclear analytical methods in the life sciences

    NARCIS (Netherlands)

    de Goeij, J.J.M.

    1994-01-01

    A survey is given of various nuclear analytical methods. The type of analytical information obtainable and advantageous features for application in the life sciences are briefly indicated. These features are: physically different basis of the analytical method, isotopic rather than elemental

  15. Evaluation of remaining behavior of halogen on the fabrication of MOX pellet containing Am

    International Nuclear Information System (INIS)

    Ozaki, Yoko; Osaka, Masahiko; Obayashi, Hiroshi; Tanaka, Kenya

    2004-11-01

    It is important to limit the content of halogen elements, namely fluorine and chlorine that are sources of making cladding material corrode, in nuclear fuel from the viewpoint of quality assurance. The halogen content should be more carefully limited in the MOX fuel containing Americium (Am-MOX), which is fabricated in the Alpha-Gamma Facility (AGF) for irradiation testing to be conducted in the experimental fast reactor JOYO, because fluorine may remain in the sintered pellets owing to a formation of AmF 3 known to have a low vapor pressure and may exceeds the limit of 25 ppm. In this study, a series of experimental determination of halogen element in Am-MOX were performed by a combination method of pyrolysis and ion-chromatography for the purpose of an evaluation of behavior of remaining halogen through the sintering process. Oxygen potential, temperature and time were changed as experimental parameters and their effects on the remaining behavior of halogen were examined. It was confirmed that good pellets, which contained small amount of halogen, could be obtained by the sintering for 3 hour at 1700degC in the oxygen potential range from -520 to -390 kJ/mol. In order to analysis of fluorine chemical form in green pellet, thermal analysis was performed. AmF 3 and PuF 3 have been confirmed to remain in the green pellet. (author)

  16. Development and evaluation of analytical techniques for total chlorine in burner fuels

    International Nuclear Information System (INIS)

    Gaskill, A. Jr.; Estes, E.D.; Hardison, D.L.; Friedman, P.H.

    1987-01-01

    A current EPA regulation prohibits the sale for burning in non-industrial boilers of used oils and oil fuels contaminated above specified levels with certain metals and total chlorine. When burned as fuel in a small boiler, the contaminants may be emitted to the ambient air at hazardous levels. This regulation establishes a rebuttable presumption that used oil containing more than 1,000 ppm total chlorine has been mixed with halogenated solvents and is a hazardous waste. Rebutting the presumption requires the seller of the oil to prove that this chlorine is not due to halogenated solvents or other hazardous halogenated organics. If the rebuttal is successful, the oil can be sold as fuel up to a level of 4000 ppm total chlorine. Analytical techniques for determination of total chlorine were evaluated or developed to provide regulatory agencies and the regulated community with appropriate chlorine test methods. The techniques evaluated included chemical titrations following oxygen bomb combustion, disposable field test kits, instrumental microcoulometry, and x-ray fluorescence spectrometry. These candidate techniques were subjected to interlaboratory testing to estimate their precision, accuracy, sensitivity, and susceptibility to matrix effects. Information on ease of use and analysis costs was also collected. Based on this pilot study, test methods will be written for the most promising techniques and subjected to a formal collaborative study to generate precision and accuracy data for each method. These methods are to be proposed in the Federal Register as mandatory for compliance with the existing used oil regulation

  17. Determination of N-containing halogenated natural products using gas chromatography in combination of a nitrogen-phosphorus-detector

    Energy Technology Data Exchange (ETDEWEB)

    Melcher, J.; Vetter, W. [Hohenheim Univ., Stuttgart (Germany). Inst. fuer Lebensmittelchemie

    2004-09-15

    In the last few years several nonpolar halogenated natural products (HNPs) such as Q1, MHC-1, BC-2, BC-3, BC-10 were detected at elevated concentrations in marine biota samples. In addition, there are still some abundant peaks of halogenated compounds frequently found in the gas chromatograms of many marine samples which have not yet been identified. Some of the known halogenated natural products (Q1, HDBPs including BC-10, bromoindoles) contain N-heterocyclic backbones. Since nitrogen is scarcely found in anthropogenic halogenated compounds, the detection of N-containing halogenated substances may be used as a first indicator for the presence of HNPs in a sample extract. In the presented method we studied the suitability of a nitrogen phosphorous detector (NPD) for quantification of Q1 and the detection of Ncontaining compounds in marine biota. Analyses were accompanied with GC/ECD analyses.

  18. Nuclear analytical methods: Past, present and future

    International Nuclear Information System (INIS)

    Becker, D.A.

    1996-01-01

    The development of nuclear analytical methods as an analytical tool began in 1936 with the publication of the first paper on neutron activation analysis (NAA). This year, 1996, marks the 60th anniversary of that event. This paper attempts to look back at the nuclear analytical methods of the past, to look around and to see where the technology is right now, and finally, to look ahead to try and see where nuclear methods as an analytical technique (or as a group of analytical techniques) will be going in the future. The general areas which the author focuses on are: neutron activation analysis; prompt gamma neutron activation analysis (PGNAA); photon activation analysis (PAA); charged-particle activation analysis (CPAA)

  19. Halogen speciation in volcanic plumes - Development of compact denuder sampling techniques with in-situ derivatization followed by gas chromatography-mass spectrometry and their application at Mt. Etna, Mt. Nyiragongo and Mt. Nyamulagira in 2015.

    Science.gov (United States)

    Rüdiger, Julian; Bobrowski, Nicole; Hoffmann, Thorsten

    2016-04-01

    Volcanoes are a large source for several reactive atmospheric trace gases including sulfur and halogen containing species. The detailed knowledge of volcanic plume chemistry can give insights into subsurface processes and can be considered as a useful geochemical tool for monitoring of volcanic activity, especially halogen to sulfur ratios (e.g. Bobrowski and Giuffrida, 2012; Donovan et al., 2014). The reactive bromine species bromine monoxide (BrO) is of particular interest, because BrO as well as SO2 are readily measurable by UV spectrometer at a safe distance. Furthermore it is formed in the plume by a multiphase reaction mechanism under depletion of ozone in the plume. The abundance of BrO changes as a function of the reaction time and therefore distance from the vent as well as the spatial position in the plume. The precursor substance for the formation of BrO is HBr with Br2as an intermediate product. The reaction of HBr to BrO involves heterogeneous reactions involving aerosol particles, while Br2 reacts directly with O3 to form BrO in a UV radiation induced mechanism. Due to the lack of analytical approaches for the species analysis of halogens (HBr, Br2, Br, BrCl, HOBr) there are still uncertainties about the magnitude of volcanic halogen emissions and in particular their speciation and therefore also in the understanding of the bromine chemistry in volcanic plumes (Bobrowski et al., 2007). In this study a gas diffusion denuder sampling method using a 1,3,5-trimethoxybenzene (1,3,5-TMB) coating for the derivatization of reactive halogen species (Rüdiger et al., 2015) was characterized by reaction chamber experiments. The coating proved to be suitable to collect selectively gaseous bromine species with oxidation states of +1 or 0 (such as Br2, BrCl, BrO(H) and BrONO2), while being ignorant to HBr (OS -1). The reaction of 1,3,5-TMB with reactive bromine species gives 1-bromo-2,4,6-trimethoxybenzene (1-bromo-2,4,6-TMB) - other halogens give corresponding

  20. Scientific conferences: A big hello to halogen bonding

    Science.gov (United States)

    Erdelyi, Mate

    2014-09-01

    Halogen bonding connects a wide range of subjects -- from materials science to structural biology, from computation to crystal engineering, and from synthesis to spectroscopy. The 1st International Symposium on Halogen Bonding explored the state of the art in this fast-growing field of research.

  1. Selective C-H Halogenation with a Highly Fluorinated Manganese Porphyrin.

    Science.gov (United States)

    Li, Gang; Dilger, Andrew K; Cheng, Peter T; Ewing, William R; Groves, John T

    2018-01-26

    The selective C-H functionalization of aliphatic molecules remains a challenge in organic synthesis. While radical chain halogenation reactions provide efficient access to many halogenated molecules, the use of typical protocols for the selective halogenation of electron-deficient and strained aliphatic molecules is rare. Herein, we report selective C-H chlorination and fluorination reactions promoted by an electron-deficient manganese pentafluorophenyl porphyrin catalyst, Mn(TPFPP)Cl. This catalyst displays superior properties for the aliphatic halogenation of recalcitrant, electron-deficient, and strained substrates with unique regio- and stereoselectivity. UV/Vis analysis during the course of the reaction indicated that an oxo-Mn V species is responsible for hydrogen-atom abstraction. The observed stereoselectivity results from steric interactions between the bulky porphyrin ligand and the intermediate substrate radical in the halogen rebound step. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Reactor Section standard analytical methods. Part 1

    Energy Technology Data Exchange (ETDEWEB)

    Sowden, D.

    1954-07-01

    the Standard Analytical Methods manual was prepared for the purpose of consolidating and standardizing all current analytical methods and procedures used in the Reactor Section for routine chemical analyses. All procedures are established in accordance with accepted practice and the general analytical methods specified by the Engineering Department. These procedures are specifically adapted to the requirements of the water treatment process and related operations. The methods included in this manual are organized alphabetically within the following five sections which correspond to the various phases of the analytical control program in which these analyses are to be used: water analyses, essential material analyses, cotton plug analyses boiler water analyses, and miscellaneous control analyses.

  3. Influence of Halogen Substituents on the Catalytic Oxidation of 2,4,6-Halogenated Phenols by Fe(III-Tetrakis(p-hydroxyphenyl porphyrins and Potassium Monopersulfate

    Directory of Open Access Journals (Sweden)

    Seiya Nagao

    2011-12-01

    Full Text Available The influence of halogen substituents on the catalytic oxidation of 2,4,6-trihalogenated phenols (TrXPs by iron(III-porphyrin/KHSO5 catalytic systems was investigated. Iron(III-5,10,15,20-tetrakis(p-hydroxyphenylporphyrin (FeTHP and its supported variants were employed, where the supported catalysts were synthesized by introducing FeTHP into hydroquinone-derived humic acids via formaldehyde poly-condensation. F (TrFP, Cl (TrCP, Br (TrBP and I (TrIP were examined as halogen substituents for TrXPs. Although the supported catalysts significantly enhanced the degradation and dehalogenation of TrFP and TrCP, the oxidation of TrBP and TrIP was not enhanced, compared to the FeTHP catalytic system. These results indicate that the degree of oxidation of TrXPs is strongly dependent on the types of halogen substituent. The order of dehalogenation levels for halogen substituents in TrXPs was F > Cl > Br > I, consistent with their order of electronegativity. The electronegativity of a halogen substituent affects the nucleophilicity of the carbon to which it is attached. The levels of oxidation products in the reaction mixtures were analyzed by GC/MS after extraction with n-hexane. The most abundant dimer product from TrFP via 2,6-difluoroquinone is consistent with a scenario where TrXP, with a more electronegative halogen substituent, is readily oxidized, while less electronegative halogen substituents are oxidized less readily by iron(III-porphyrin/KHSO5 catalytic systems.

  4. Optimization of on-line hydrogen stable isotope ratio measurements of halogen- and sulfur-bearing organic compounds using elemental analyzer-chromium/high-temperature conversion isotope ratio mass spectrometry (EA-Cr/HTC-IRMS).

    Science.gov (United States)

    Gehre, Matthias; Renpenning, Julian; Geilmann, Heike; Qi, Haiping; Coplen, Tyler B; Kümmel, Steffen; Ivdra, Natalija; Brand, Willi A; Schimmelmann, Arndt

    2017-03-30

    Accurate hydrogen isotopic analysis of halogen- and sulfur-bearing organics has not been possible with traditional high-temperature conversion (HTC) because the formation of hydrogen-bearing reaction products other than molecular hydrogen (H 2 ) is responsible for non-quantitative H 2 yields and possible hydrogen isotopic fractionation. Our previously introduced, new chromium-based EA-Cr/HTC-IRMS (Elemental Analyzer-Chromium/High-Temperature Conversion Isotope Ratio Mass Spectrometry) technique focused primarily on nitrogen-bearing compounds. Several technical and analytical issues concerning halogen- and sulfur-bearing samples, however, remained unresolved and required further refinement of the reactor systems. The EA-Cr/HTC reactor was substantially modified for the conversion of halogen- and sulfur-bearing samples. The performance of the novel conversion setup for solid and liquid samples was monitored and optimized using a simultaneously operating dual-detection system of IRMS and ion trap MS. The method with several variants in the reactor, including the addition of manganese metal chips, was evaluated in three laboratories using EA-Cr/HTC-IRMS (on-line method) and compared with traditional uranium-reduction-based conversion combined with manual dual-inlet IRMS analysis (off-line method) in one laboratory. The modified EA-Cr/HTC reactor setup showed an overall H 2 -recovery of more than 96% for all halogen- and sulfur-bearing organic compounds. All results were successfully normalized via two-point calibration with VSMOW-SLAP reference waters. Precise and accurate hydrogen isotopic analysis was achieved for a variety of organics containing F-, Cl-, Br-, I-, and S-bearing heteroelements. The robust nature of the on-line EA-Cr/HTC technique was demonstrated by a series of 196 consecutive measurements with a single reactor filling. The optimized EA-Cr/HTC reactor design can be implemented in existing analytical equipment using commercially available material and

  5. Supercritical fluid analytical methods

    International Nuclear Information System (INIS)

    Smith, R.D.; Kalinoski, H.T.; Wright, B.W.; Udseth, H.R.

    1988-01-01

    Supercritical fluids are providing the basis for new and improved methods across a range of analytical technologies. New methods are being developed to allow the detection and measurement of compounds that are incompatible with conventional analytical methodologies. Characterization of process and effluent streams for synfuel plants requires instruments capable of detecting and measuring high-molecular-weight compounds, polar compounds, or other materials that are generally difficult to analyze. The purpose of this program is to develop and apply new supercritical fluid techniques for extraction, separation, and analysis. These new technologies will be applied to previously intractable synfuel process materials and to complex mixtures resulting from their interaction with environmental and biological systems

  6. Waste minimization in analytical methods

    International Nuclear Information System (INIS)

    Green, D.W.; Smith, L.L.; Crain, J.S.; Boparai, A.S.; Kiely, J.T.; Yaeger, J.S. Schilling, J.B.

    1995-01-01

    The US Department of Energy (DOE) will require a large number of waste characterizations over a multi-year period to accomplish the Department's goals in environmental restoration and waste management. Estimates vary, but two million analyses annually are expected. The waste generated by the analytical procedures used for characterizations is a significant source of new DOE waste. Success in reducing the volume of secondary waste and the costs of handling this waste would significantly decrease the overall cost of this DOE program. Selection of appropriate analytical methods depends on the intended use of the resultant data. It is not always necessary to use a high-powered analytical method, typically at higher cost, to obtain data needed to make decisions about waste management. Indeed, for samples taken from some heterogeneous systems, the meaning of high accuracy becomes clouded if the data generated are intended to measure a property of this system. Among the factors to be considered in selecting the analytical method are the lower limit of detection, accuracy, turnaround time, cost, reproducibility (precision), interferences, and simplicity. Occasionally, there must be tradeoffs among these factors to achieve the multiple goals of a characterization program. The purpose of the work described here is to add waste minimization to the list of characteristics to be considered. In this paper the authors present results of modifying analytical methods for waste characterization to reduce both the cost of analysis and volume of secondary wastes. Although tradeoffs may be required to minimize waste while still generating data of acceptable quality for the decision-making process, they have data demonstrating that wastes can be reduced in some cases without sacrificing accuracy or precision

  7. Chromatographic resolution of closely related species in pharmaceutical chemistry: dehalogenation impurities and mixtures of halogen isomers.

    Science.gov (United States)

    Regalado, Erik L; Zhuang, Ping; Chen, Yadan; Makarov, Alexey A; Schafer, Wes A; McGachy, Neil; Welch, Christopher J

    2014-01-07

    In recent years, the use of halogen-containing molecules has proliferated in the pharmaceutical industry, where the incorporation of halogens, especially fluorine, has become vitally important for blocking metabolism and enhancing the biological activity of pharmaceuticals. The chromatographic separation of halogen-containing pharmaceuticals from associated isomers or dehalogenation impurities can sometimes be quite difficult. In an attempt to identify the best current tools available for addressing this important problem, a survey of the suitability of four chromatographic method development platforms (ultra high-performance liquid chromatography (UHPLC), core shell HPLC, achiral supercritical fluid chromatography (SFC) and chiral SFC) for separating closely related mixtures of halogen-containing pharmaceuticals and their dehalogenated isosteres is described. Of the 132 column and mobile phase combinations examined for each mixture, a small subset of conditions were found to afford the best overall performance, with a single UHPLC method (2.1 × 50 mm, 1.9 μm Hypersil Gold PFP, acetonitrile/methanol based aqueous eluents containing either phosphoric or perchloric acid with 150 mM sodium perchlorate) affording excellent separation for all samples. Similarly, a survey of several families of closely related halogen-containing small molecules representing the diversity of impurities that can sometimes be found in purchased starting materials for synthesis revealed chiral SFC (Chiralcel OJ-3 and Chiralpak IB, isopropanol or ethanol with 25 mM isobutylamine/carbon dioxide) as well as the UHPLC (2.1 × 50 mm, 1.8 μm ZORBAX RRHD Eclipse Plus C18 and the Gold PFP, acetonitrile/methanol based aqueous eluents containing phosphoric acid) as preferred methods.

  8. Thermodynamics parameters for binding of halogenated benzotriazole inhibitors of human protein kinase CK2α.

    Science.gov (United States)

    Winiewska, Maria; Kucińska, Katarzyna; Makowska, Małgorzata; Poznański, Jarosław; Shugar, David

    2015-10-01

    The interaction of human CK2α (hCK2α) with nine halogenated benzotriazoles, TBBt and its analogues representing all possible patterns of halogenation on the benzene ring of benzotriazole, was studied by biophysical methods. Thermal stability of protein-ligand complexes, monitored by calorimetric (DSC) and optical (DSF) methods, showed that the increase in the mid-point temperature for unfolding of protein-ligand complexes (i.e. potency of ligand binding to hCK2α) follow the inhibitory activities determined by biochemical assays. The dissociation constant for the ATP-hCK2α complex was estimated with the aid of microscale thermophoresis (MST) as 4.3±1.8 μM, and MST-derived dissociation constants determined for halogenated benzotriazoles, when converted according to known ATP concentrations, perfectly reconstruct IC50 values determined by the biochemical assays. Ligand-dependent quenching of tyrosine fluorescence, together with molecular modeling and DSC-derived heats of unfolding, support the hypothesis that halogenated benzotriazoles bind in at least two alternative orientations, and those that are efficient hCK2α inhibitors bind in the orientation which TBBt adopts in its complex with maize CK2α. DSC-derived apparent heat for ligand binding (ΔΔHbind) is driven by intermolecular electrostatic interactions between Lys68 and the triazole ring of the ligand, as indicated by a good correlation between ΔΔHbind and ligand pKa. Overall results, additionally supported by molecular modeling, confirm that a balance of hydrophobic and electrostatic interactions contribute predominantly (~40 kJ/mol), relative to possible intermolecular halogen/hydrogen bonding (less than 10 kJ/mol), in binding of halogenated benzotriazoles to the ATP-binding site of hCK2α. This article is part of a Special Issue entitled: Inhibitors of Protein Kinases. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. 40 CFR 721.5452 - Alkali metal salt of halogenated organoborate (generic).

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Alkali metal salt of halogenated... Specific Chemical Substances § 721.5452 Alkali metal salt of halogenated organoborate (generic). (a... generically as alkali metal salt of halogenated organoborate (PMN P-00-0638) is subject to reporting under...

  10. Highly Sensitive and High-Throughput Method for the Analysis of Bisphenol Analogues and Their Halogenated Derivatives in Breast Milk.

    Science.gov (United States)

    Niu, Yumin; Wang, Bin; Zhao, Yunfeng; Zhang, Jing; Shao, Bing

    2017-12-06

    The structural analogs of bisphenol A (BPA) and their halogenated derivatives (together termed BPs) have been found in the environment, food, and even the human body. Limited research showed that some of them exhibited toxicities that were similar to or even greater than that of BPA. Therefore, adverse health effects for BPs were expected for humans with low-dose exposure in early life. Breast milk is an excellent matrix and could reflect fetuses' and babies' exposure to contaminants. Some of the emerging BPs may present with trace or ultratrace levels in humans. However, existing analytical methods for breast milk cannot quantify these BPs simultaneously with high sensitivity using a small sampling weight, which is important for human biomonitoring studies. In this paper, a method based on Bond Elut Enhanced Matrix Removal-Lipid purification, pyridine-3-sulfonyl chloride derivatization, and liquid chromatography electrospray tandem mass spectrometry was developed. The method requires only a small quantity of sample (200 μL) and allowed for the simultaneous determination of 24 BPs in breast milk with ultrahigh sensitivity. The limits of quantitation of the proposed method were 0.001-0.200 μg L -1 , which were 1-6.7 times lower than the only study for the simultaneous analysis of bisphenol analogs in breast milk based on a 3 g sample weight. The mean recoveries ranged from 86.11% to 119.05% with relative standard deviation (RSD) ≤ 19.5% (n = 6). Matrix effects were within 20% with RSD bisphenol F (BPF), bisphenol S (BPS), and bisphenol AF (BPAF) were detected. BPA was still the dominant BP, followed by BPF. This is the first report describing the occurrence of BPF and BPAF in breast milk.

  11. Are superhalogens without halogen ligand capable of transcending traditional halogen-based superhalogens? Ab initio case study of binuclear anions based on pseudohalogen ligand

    Science.gov (United States)

    Li, Jin-Feng; Sun, Yin-Yin; Bai, Hongcun; Li, Miao-Miao; Li, Jian-Li; Yin, Bing

    2015-06-01

    The superhalogen properties of polynuclear structures without halogen ligand are theoretically explored here for several [M2(CN)5]-1 (M = Ca, Be) clusters. At CCSD(T) level, these clusters have been confirmed to be superhalogens due to their high vertical electron detachment energies (VDE). The largest one is 9.70 eV for [Ca2(CN)5]-1 which is even higher than those of corresponding traditional structures based on fluorine or chlorine ligands. Therefore the superhalogens stronger than the traditional halogen-based structures could be realized by ligands other than halogen atoms. Compared with CCSD(T), outer valence Green's function (OVGF) method either overestimates or underestimates the VDEs for different structures while MP2 results are generally consistent in the aspect of relative values. The extra electrons of the highest VDE anions here aggregate on the bridging CN units with non-negligible distribution occurring on other CN units too. These two features lower both the potential and kinetic energies of the extra electron respectively and thus lead to high VDE. Besides superhalogen properties, the structures, relative stabilities and thermodynamic stabilities with respect to the detachment of cyanide ligand were also investigated. The sum of these results identifies the potential of polynuclear structures with pseudohalogen ligand as suitable candidates with enhanced superhalogens properties.

  12. Characterization of halogenated DBPs and identification of new DBPs trihalomethanols in chlorine dioxide treated drinking water with multiple extractions.

    Science.gov (United States)

    Han, Jiarui; Zhang, Xiangru; Liu, Jiaqi; Zhu, Xiaohu; Gong, Tingting

    2017-08-01

    Chlorine dioxide (ClO 2 ) is a widely used alternative disinfectant due to its high biocidal efficiency and low-level formation of trihalomethanes and haloacetic acids. A major portion of total organic halogen (TOX), a collective parameter for all halogenated DBPs, formed in ClO 2 -treated drinking water is still unknown. A commonly used pretreatment method for analyzing halogenated DBPs in drinking water is one-time liquid-liquid extraction (LLE), which may lead to a substantial loss of DBPs prior to analysis. In this study, characterization and identification of polar halogenated DBPs in a ClO 2 -treated drinking water sample were conducted by pretreating the sample with multiple extractions. Compared to one-time LLE, the combined four-time LLEs improved the recovery of TOX by 2.3 times. The developmental toxicity of the drinking water sample pretreated with the combined four-time LLEs was 1.67 times higher than that pretreated with one-time LLE. With the aid of ultra-performance liquid chromatography/electrospray ionization-triple quadrupole mass spectrometry, a new group of polar halogenated DBPs, trihalomethanols, were detected in the drinking water sample pretreated with multiple extractions; two of them, trichloromethanol and bromodichloromethanol, were identified with synthesized standard compounds. Moreover, these trihalomethanols were found to be the transformation products of trihalomethanes formed during ClO 2 disinfection. The results indicate that multiple LLEs can significantly improve extraction efficiencies of polar halogenated DBPs and is a better pretreatment method for characterizing and identifying new polar halogenated DBPs in drinking water. Copyright © 2017. Published by Elsevier B.V.

  13. HTGR analytical methods and design verification

    International Nuclear Information System (INIS)

    Neylan, A.J.; Northup, T.E.

    1982-05-01

    Analytical methods for the high-temperature gas-cooled reactor (HTGR) include development, update, verification, documentation, and maintenance of all computer codes for HTGR design and analysis. This paper presents selected nuclear, structural mechanics, seismic, and systems analytical methods related to the HTGR core. This paper also reviews design verification tests in the reactor core, reactor internals, steam generator, and thermal barrier

  14. Computational insights into the photocyclization of diclofenac in solution: effects of halogen and hydrogen bonding.

    Science.gov (United States)

    Bani-Yaseen, Abdulilah Dawoud

    2016-08-21

    The effects of noncovalent interactions, namely halogen and hydrogen bonding, on the photochemical conversion of the photosensitizing drug diclofenac (DCF) in solution were investigated computationally. Both explicit and implicit solvent effects were qualitatively and quantitatively assessed employing the DFT/6-31+G(d) and SQM(PM7) levels of theory. Full geometry optimizations were performed in solution for the reactant DCF, hypothesized radical-based intermediates, and the main product at both levels of theories. Notably, in good agreement with previous experimental results concerning the intermolecular halogen bonding of DCF, the SQM(PM7) method revealed different values for d(ClO, Å) and ∠(C-ClO, °) for the two chlorine-substituents of DCF, with values of 2.63 Å/162° and 3.13 Å/142° for the trans and cis orientations, respectively. Employing the DFT/6-31+G(d) method with implicit solvent effects was not conclusive; however, explicit solvent effects confirmed the key contribution of hydrogen and halogen bonding in stabilizing/destabilizing the reactant and hypothesized intermediates. Interestingly, the obtained results revealed that a protic solvent such as water can increase the rate of photocyclization of DCF not only through hydrogen bonding effects, but also through halogen bonding. Furthermore, the atomic charges of atoms majorly involved in the photocyclization of DCF were calculated using different methods, namely Mulliken, Hirshfeld, and natural bond orbital (NBO). The obtained results revealed that in all cases there is a notable nonequivalency in the noncovalent intermolecular interactions of the two chlorine substituents of DCF and the radical intermediates with the solvent, which in turn may account for the discrepancy of their reactivity in different media. These computational results provide insight into the importance of halogen and hydrogen bonding throughout the progression of the photochemical conversion of DCF in solution.

  15. SYNTHESIS AND CHARACTERIZATION OF NEW HALOGENATED CURCUMINOIDS

    Directory of Open Access Journals (Sweden)

    Eugenio Torres

    2013-12-01

    Full Text Available In this work a novel procedure of synthesis of compounds analogues to curcumin with halogens atoms in its structure is described, which can increase its solubility and biological activity. Four halogenated curcuminoids were obtained with great pharmacological interest, none of them reported in literature before. Synthesis was carried out by means of the aldol condensation assisted by microwaves of halogenated aromatic aldehydes and acetylacetona, using morpholine as basic catalyst, in absence of solvent, and the reaction just needed 1 min. The products were purified by treatment of the reaction mixture with methanol under ultrasound irradiation, followed by chromatographic column. All obtained compounds were characterized by infrared spectroscopy, nuclear magnetic resonance, quantitative elementary analysis and high resolution mass spectrometry. The RMN-1H data demonstrate in all structures of synthesized curcuminoids the enol form is the most favored.

  16. Halogen poisoning effect of Pt-TiO{sub 2} for formaldehyde catalytic oxidation performance at room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Xiaofeng; Cheng, Bei [State Key Laboratory of Advanced Technology for Material Synthesis and Processing, Wuhan University of Technology, Luoshi Road 122#, Wuhan 430070 (China); Yu, Jiaguo, E-mail: jiaguoyu@yahoo.com [State Key Laboratory of Advanced Technology for Material Synthesis and Processing, Wuhan University of Technology, Luoshi Road 122#, Wuhan 430070 (China); Department of Physics, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia); Ho, Wingkei, E-mail: keithho@ied.edu.hk [Department of Science and Environmental Studies and Centre for Education in Environmental Sustainability, The Hong Kong Institute of Education, Tai Po, N.T. Hong Kong (China)

    2016-02-28

    Graphical abstract: - Highlights: • The Pt-TiO{sub 2} catalyst is deactivated by adsorption of halogen ions. • The halogen poison is mainly attributed to the active site blocking of the Pt surface. • Halogen ions and Pt form Pt−X coordination bonds. • Large halogen diameter exhibits severe poisoning effect. - Abstract: Catalytic decomposition of formaldehyde (HCHO) at room temperature is an important method for HCHO removal. Pt-based catalysts are the optimal catalyst for HCHO decomposition at room temperature. However, the stability of this catalyst remains unexplored. In this study, Pt-TiO{sub 2} (Pt-P25) catalysts with and without adsorbed halogen ions (including F{sup −}, Cl{sup −}, Br{sup −}, and I{sup −}) were prepared through impregnation and ion modification. Pt-TiO{sub 2} samples with adsorbed halogen ions exhibited reduced catalytic activity for formaldehyde decomposition at room temperature compared with the Pt-TiO{sub 2} sample; the catalytic activity followed the order of F-Pt-P25, Cl-Pt-P25, Br-Pt-P25, and I-Pt-P25. Characterization results (including XRD, TEM, HRTEM, BET, XPS, and metal dispersion) showed that the adsorbed halogen ions can poison Pt nanoparticles (NPs), thereby reducing the HCHO oxidation activity of Pt-TiO{sub 2}. The poison mechanism is due to the strong adsorption of halogen ions on the surface of Pt NPs. The adsorbed ions form coordination bonds with surface Pt atoms by transferring surplus electrons into the unoccupied 5d orbit of the Pt atom, thereby inhibiting oxygen adsorption and activation of the Pt NP surface. Moreover, deactivation rate increases with increasing diameter of halogen ions. This study provides new insights into the fabrication of high-performance Pt-based catalysts for indoor air purification.

  17. 40 CFR 721.8900 - Substituted halogenated pyridinol, alkali salt.

    Science.gov (United States)

    2010-07-01

    ..., alkali salt. 721.8900 Section 721.8900 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.8900 Substituted halogenated pyridinol, alkali salt. (a) Chemical... as substituted halogenated pyridinols, alkali salts (PMNs P-88-1271 and P-88-1272) are subject to...

  18. Biogas from MSW landfill: Composition and determination of chlorine content with the AOX (adsorbable organically bound halogens) technique

    International Nuclear Information System (INIS)

    Rey, M.D.; Font, R.; Aracil, I.

    2013-01-01

    An exhaustive characterization of the biogas from some waste disposal facilities has been carried out. The analysis includes the main components (methane, carbon dioxide, nitrogen and oxygen) as well as trace components such as hydrogen sulphide, ammonia and VOCs (volatile organic compounds) including siloxanes and halogenated compounds. VOCs were measured by GC/MS (Gas Chromatography/Mass Spectrometry) using two different procedures: thermal desorption of the Tenax TA and Carbotrap 349 tubes and SPME (Solid Phase Micro-Extraction). A method has been established to measure the total halogen content of the biogas with the AOX (adsorbable organically bound halogens) technique. The equipment used to analyze the samples was a Total Organic Halogen Analyzer (TOX-100). Similar results were obtained when comparing the TOX (Total Organic Halogen) values with those obtained by GC/MS. The halogen content in all the samples was under 22 mg Cl/Nm 3 which is below the limit of 150 mg/Nm 3 proposed in the Spanish Regulations for any use of the biogas. The low chlorine content in the biogas studied, as well as the low content of other trace compounds, makes it suitable for use as a fuel for electricity generating engines

  19. Special features of self-compensation of halogen donor action in lead telluride

    International Nuclear Information System (INIS)

    Kajdanov, V.I.; Nemov, S.A.; Ravich, Yu.I.; Dereza, A.Yu.

    1985-01-01

    Specific features of self-compensation of halogen donor action in lead telluride are investigasted. Lead telluride samples with chlorine additions (with tellurium excess) and, besides, with bromine- and iodine additions were studied in order to reveal general regularities in alloyind with all halogen donor impurities. Experimental dependences of the difference between the electron and hole concentrations (n-p) in PbTe as a function of an amount of introduced halogen impurities (Ni) are presented for samples with a maximum compensation at 295 K. General features of the n-p=f(Ni) dependence are presented for all halogens. The hypothesis on the kinetic mechanism of increasing the efficiency of self-compensation of halogen donor action in lead telluride is suggested

  20. Development and application of compact denuder sampling techniques with in situ derivatization followed by gas chromatography-mass spectrometry for halogen speciation in volcanic plumes

    Science.gov (United States)

    Rüdiger, Julian; Bobrowski, Nicole; Hoffmann, Thorsten

    2015-04-01

    Volcanoes are a large source for several reactive atmospheric trace gases including sulphur and halogen containing species. The detailed knowledge of volcanic plume chemistry can give insights into subsurface processes and can be considered as a useful geochemical tool for monitoring of volcanic activity, especially halogen to sulphur ratios (e.g. Bobrowski and Giuffrida, 2012; Donovan et al., 2014). The reactive bromine species bromine monoxide (BrO) is of particular interest, because BrO as well as SO2 are readily measurable by UV spectrometers at a safe distance. Furthermore it is formed in the plume by a multiphase reaction mechanism under depletion of ozone in the plume. The abundance of BrO changes as a function of the reaction time and therefore distance from the vent as well as the spatial position in the plume. Due to the lack of analytical approaches for the accurate speciation of certain halogens (HBr, Br2, Br, BrCl, HOBr etc.) there are still uncertainties about the magnitude of volcanic halogen emissions and in particular their specificationtheir species and therefore also in the understanding of the bromine chemistry in volcanic plumes (Bobrowski et al., 2007). In this study, the first application of a 1,3,5-trimethoxybenzene (1,3,5-TMB)-coated gas diffusion denuder (Huang and Hoffmann, 2008) on volcanic gases proved to be suitable to collect selectively gaseous bromine species with oxidation states of +1 or 0 (Br2 and BrO(H)), while being ignorant to HBr (OS -1). The reaction of 1,3,5-TMB with bromine gives 1-bromo-2,4,6-trimethoxybenzene (1-bromo-2,4,6-TMB) - other halogens give corresponding products. The diffusion denuder technique allows sampling of gaseous compounds exclusively without collecting particulate matter. Choosing a flow rate of 500 mL-min-1 and a denuder length of 0.5 m a nearly quantitative collection efficiency was achieved. Solvent elution of the derivatized analytes and subsequent analysis with gas chromatography

  1. Determination of adsorbable organic halogens in surface water samples by combustion-microcoulometry versus combustion-ion chromatography titration.

    Science.gov (United States)

    Kinani, Aziz; Sa Lhi, Hacène; Bouchonnet, Stéphane; Kinani, Said

    2018-03-02

    Adsorbable Organic Halogen (AOX) is an analytical parameter of considerable interest since it allows to evaluate the amount of organohalogen disinfection by-products (OXBPs) present in a water sample. Halogen speciation of AOX into adsorbable organic chlorine, bromine and iodine, respectively AOCl, AOBr and AOI, is extremely important since it has been shown that iodinated and brominated organic by-products tend to be more toxic than their chlorinated analogues. Chemical speciation of AOX can be performed by combustion-ion chromatography (C-IC). In the present work, the effectiveness of the nitrate wash according to ISO 9562 standard method protocol to eliminate halide ions interferences was firstly examined. False positive AOX values were observed when chloride concentration exceeded 100 ppm. The improvements made to the washing protocol have eliminated chloride interference for concentrations up to 1000 ppm. A C-IC method for chemical speciation of AOX into AOCl, AOBr, and AOI has been developed and validated. The most important analytical parameters were investigated. The following optimal conditions were established: an aqueous solution containing 2.4 mM sodium bicarbonate/2.0 mM sodium carbonate, and 2% acetone (v/v) as mobile phase, 2 mL of aqueous sodium thiosulfate (500 ppm) as absorption solution, 0.2 mL min -1 as water inlet flow rate for hydropyrolysis, and 10 min as post-combustion time. The method was validated according to NF T90-210 standard method. Calibration curves fitted through a quadratic equation show coefficients of determination (r 2 ) greater than 0.9998, and RSD less than 5%. The LOQs were 0.9, 4.3, and 5.7 μg L -1 Cl for AOCl, AOBr, and AOI, respectively. The accuracy, in terms of relative error, was within a ± 10% interval. The applicability of the validated method was demonstrated by the analysis of twenty four water samples from three rivers in France. The measurements reveals AOX amounts above 10

  2. Halogen determination in Arctic aerosols by neutron activation analysis with Compton suppression methods

    International Nuclear Information System (INIS)

    Landsberger, S.; Basunia, M.S.; Iskander, F.

    2001-01-01

    The study of halogens particularly bromine and chlorine in Arctic aerosols has received a great deal of attention in the past decade in ozone depletion during polar sunrise studies. Iodine has also been studied as part of geochemical cycling. It was shown that all three of the above elements can be determined simultaneously with very low detection limits using epithermal NAA in conjunction with Compton suppression methods. Besides lowering the background considerably, Compton suppression can eliminate or minimize the overlapping peak of the 620 keV photopeak arising form the 1642 keV double escape peak of 38 Cl interfering with the 616.9 keV photopeak of 79 Br(n,γ) 80 Br reaction. Iodine is ideally determined by epithermal NAA because of its very good resonance integral cross-section. Although chlorine is usually determined using thermal neutrons via the 37 Cl(n,γ) 38 Cl reactions, epithermal NAA is still feasible for the Arctic aerosol, since it has a major sea-salt component. (author)

  3. Halogenated organic compounds in archived whale oil: A pre-industrial record

    International Nuclear Information System (INIS)

    Teuten, Emma L.; Reddy, Christopher M.

    2007-01-01

    To provide additional evidence that several halogenated organic compounds (HOCs) found in environmental samples are natural and not industrially produced, we analyzed an archived whale oil sample collected in 1921 from the last voyage of the whaling ship Charles W. Morgan. This sample, which pre-dates large-scale industrial manufacture of HOCs, contained two methoxylated polybrominated diphenyl ethers (MeO-PBDEs), five halogenated methyl bipyrroles (MBPs), one halogenated dimethyl bipyrrole (DMBP), and tentatively one dimethoxylated polybrominated biphenyl (diMeO-PBB). This result indicates, at least in part, a natural source of the latter compounds. - Nine halogenated organic compounds have been detected in archived whale oil from the early 1920s

  4. Halogenated organic compounds in archived whale oil: A pre-industrial record

    Energy Technology Data Exchange (ETDEWEB)

    Teuten, Emma L. [Department of Marine Chemistry and Geochemistry, Woods Hole Oceanographic Institution, 360 Woods Hole Road, Woods Hole, MA 02543 (United States)]. E-mail: emma.teuten@plymouth.ac.uk; Reddy, Christopher M. [Department of Marine Chemistry and Geochemistry, Woods Hole Oceanographic Institution, 360 Woods Hole Road, Woods Hole, MA 02543 (United States)]. E-mail: creddy@whoi.edu

    2007-02-15

    To provide additional evidence that several halogenated organic compounds (HOCs) found in environmental samples are natural and not industrially produced, we analyzed an archived whale oil sample collected in 1921 from the last voyage of the whaling ship Charles W. Morgan. This sample, which pre-dates large-scale industrial manufacture of HOCs, contained two methoxylated polybrominated diphenyl ethers (MeO-PBDEs), five halogenated methyl bipyrroles (MBPs), one halogenated dimethyl bipyrrole (DMBP), and tentatively one dimethoxylated polybrominated biphenyl (diMeO-PBB). This result indicates, at least in part, a natural source of the latter compounds. - Nine halogenated organic compounds have been detected in archived whale oil from the early 1920s.

  5. Halogens are key cofactors in building of collagen IV scaffolds outside the cell.

    Science.gov (United States)

    Brown, Kyle L; Hudson, Billy G; Voziyan, Paul A

    2018-05-01

    The purpose of this review is to highlight recent advances in understanding the molecular assembly of basement membranes, as exemplified by the glomerular basement membrane (GBM) of the kidney filtration apparatus. In particular, an essential role of halogens in the basement membrane formation has been discovered. Extracellular chloride triggers a molecular switch within non collagenous domains of collagen IV that induces protomer oligomerization and scaffold assembly outside the cell. Moreover, bromide is an essential cofactor in enzymatic cross-linking that reinforces the stability of scaffolds. Halogenation and halogen-induced oxidation of the collagen IV scaffold in disease states damage scaffold function. Halogens play an essential role in the formation of collagen IV scaffolds of basement membranes. Pathogenic damage of these scaffolds by halogenation and halogen-induced oxidation is a potential target for therapeutic interventions.

  6. Halonium Ions as Halogen Bond Donors in the Solid State [XL2]Y Complexes.

    Science.gov (United States)

    Rissanen, Kari; Haukka, Matti

    2015-01-01

    The utilization of halogen bonding interactions is one of the most rapidly developing areas of supramolecular chemistry. While the other weak non-covalent interactions and their influence on the structure and chemistry of various molecules, complexes, and materials have been investigated extensively, the understanding, utilizations, and true nature of halogen bonding are still relatively unexplored. Thus its final impact in chemistry in general and in materials science has not yet been fully established. Because of the polarized nature of a Z-X bond (Z=electron-withdrawing atom or moiety and X=halogen atom), such a moiety can act as halogen bond donor when the halogen is polarized enough by the atom/moiety Z. The most studied and utilized halogen bond donor molecules are the perfluorohalocarbons, where Z is a perfluorinated aryl or alkyl moiety and X is either iodine or bromine. Complementing the contemporary halogen bonding research, this chapter reviews the solid state structural chemistry of the most extremely polarized halogen atoms, viz. halonium ions, X+, and discussed them as halogen bond donors in the solid state [XL2]Y complexes (X=halonium ion, Y=any anion).

  7. Method for effective usage of Google Analytics tools

    Directory of Open Access Journals (Sweden)

    Ирина Николаевна Егорова

    2016-01-01

    Full Text Available Modern Google Analytics tools have been investigated against effective attraction channels for users and bottlenecks detection. Conducted investigation allowed to suggest modern method for effective usage of Google Analytics tools. The method is based on main traffic indicators analysis, as well as deep analysis of goals and their consecutive tweaking. Method allows to increase website conversion and might be useful for SEO and Web analytics specialists

  8. Are superhalogens without halogen ligand capable of transcending traditional halogen-based superhalogens? Ab initio case study of binuclear anions based on pseudohalogen ligand

    International Nuclear Information System (INIS)

    Li, Jin-Feng; Sun, Yin-Yin; Li, Miao-Miao; Li, Jian-Li; Yin, Bing; Bai, Hongcun

    2015-01-01

    The superhalogen properties of polynuclear structures without halogen ligand are theoretically explored here for several [M 2 (CN) 5 ] −1 (M =  Ca, Be) clusters. At CCSD(T) level, these clusters have been confirmed to be superhalogens due to their high vertical electron detachment energies (VDE). The largest one is 9.70 eV for [Ca 2 (CN) 5 ] −1 which is even higher than those of corresponding traditional structures based on fluorine or chlorine ligands. Therefore the superhalogens stronger than the traditional halogen-based structures could be realized by ligands other than halogen atoms. Compared with CCSD(T), outer valence Green’s function (OVGF) method either overestimates or underestimates the VDEs for different structures while MP2 results are generally consistent in the aspect of relative values. The extra electrons of the highest VDE anions here aggregate on the bridging CN units with non-negligible distribution occurring on other CN units too. These two features lower both the potential and kinetic energies of the extra electron respectively and thus lead to high VDE. Besides superhalogen properties, the structures, relative stabilities and thermodynamic stabilities with respect to the detachment of cyanide ligand were also investigated. The sum of these results identifies the potential of polynuclear structures with pseudohalogen ligand as suitable candidates with enhanced superhalogens properties

  9. Are superhalogens without halogen ligand capable of transcending traditional halogen-based superhalogens? Ab initio case study of binuclear anions based on pseudohalogen ligand

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jin-Feng; Sun, Yin-Yin; Li, Miao-Miao; Li, Jian-Li; Yin, Bing, E-mail: rayinyin@nwu.edu.cn [MOE Key Laboratory of Synthetic and Natural Functional Molecule Chemistry, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, College of Chemistry and Materials Science, Northwest University, Xi’an 710069 (China); Bai, Hongcun [Key Laboratory of Energy Source and Chemical Engineering, Ningxia University, Yinchuan, Ningxia 750021 (China)

    2015-06-15

    The superhalogen properties of polynuclear structures without halogen ligand are theoretically explored here for several [M{sub 2}(CN){sub 5}]{sup −1} (M =  Ca, Be) clusters. At CCSD(T) level, these clusters have been confirmed to be superhalogens due to their high vertical electron detachment energies (VDE). The largest one is 9.70 eV for [Ca{sub 2}(CN){sub 5}]{sup −1} which is even higher than those of corresponding traditional structures based on fluorine or chlorine ligands. Therefore the superhalogens stronger than the traditional halogen-based structures could be realized by ligands other than halogen atoms. Compared with CCSD(T), outer valence Green’s function (OVGF) method either overestimates or underestimates the VDEs for different structures while MP2 results are generally consistent in the aspect of relative values. The extra electrons of the highest VDE anions here aggregate on the bridging CN units with non-negligible distribution occurring on other CN units too. These two features lower both the potential and kinetic energies of the extra electron respectively and thus lead to high VDE. Besides superhalogen properties, the structures, relative stabilities and thermodynamic stabilities with respect to the detachment of cyanide ligand were also investigated. The sum of these results identifies the potential of polynuclear structures with pseudohalogen ligand as suitable candidates with enhanced superhalogens properties.

  10. Metal-Mediated Halogen Exchange in Aryl and Vinyl Halides: a Review

    Science.gov (United States)

    Evano, Gwilherm; Nitelet, Antoine; Thilmany, Pierre; Dewez, Damien F.

    2018-04-01

    Halogenated arenes and alkenes are of prime importance in many areas of science, especially in the pharmaceutical, agrochemical and chemical industries. While the simplest ones are commercially available, some of them are still hardly accessible depending on their substitution patterns and the nature of the halogen atom. Reactions enabling the selective and efficient replacement of the halogen atom of an aryl or alkenyl halide by another one, lighter or heavier, are therefore of major importance since they can be used for example to turn a less reactive aryl/alkenyl chloride into the more reactive iodinated derivatives or, in a reversed sense, to block an undesired reactivity, for late-stage modifications or for the introduction of a radionuclide. If some halogen exchange reactions are possible with activated substrates, they usually require catalysis with metal complexes. Remarkably efficient processes have been developed for metal-mediated halogen exchange in aryl and vinyl halides: they are overviewed, in a comprehensive manner, in this review article.

  11. Halogenated furanones inhibit quorum sensing through accelerated LuxR turnover

    DEFF Research Database (Denmark)

    Manefield, M.; Rasmussen, Thomas Bovbjerg; Henzter, M.

    2002-01-01

    fischeri overproduced in Escherichia coli. Whilst a stable interaction between the algal metabolite and the bacterial protein was not found, it was noted by Western analysis that the half-life of the protein is reduced up to 100-fold in the presence of halogenated furanones. This suggests that halogenated...... that the reduction in LuxR concentration is the mechanism by which furanones control expression of AHL-dependent phenotypes. The mode of action by which halogenated furanones reduce cellular concentrations of the LuxR protein remains to be characterized....

  12. Application of system reliability analytical method, GO-FLOW

    International Nuclear Information System (INIS)

    Matsuoka, Takeshi; Fukuto, Junji; Mitomo, Nobuo; Miyazaki, Keiko; Matsukura, Hiroshi; Kobayashi, Michiyuki

    1999-01-01

    The Ship Research Institute proceed a developmental study on GO-FLOW method with various advancing functionalities for the system reliability analysis method occupying main parts of PSA (Probabilistic Safety Assessment). Here was attempted to intend to upgrade functionality of the GO-FLOW method, to develop an analytical function integrated with dynamic behavior analytical function, physical behavior and probable subject transfer, and to prepare a main accident sequence picking-out function. In 1997 fiscal year, in dynamic event-tree analytical system, an analytical function was developed by adding dependency between headings. In simulation analytical function of the accident sequence, main accident sequence of MRX for improved ship propulsion reactor became possible to be covered perfectly. And, input data for analysis was prepared with a function capable easily to set by an analysis operator. (G.K.)

  13. The Suzuki-Miyaura Cross-Coupling Reaction of Halogenated Aminopyrazoles: Method Development, Scope, and Mechanism of Dehalogenation Side Reaction.

    Science.gov (United States)

    Jedinák, Lukáš; Zátopková, Renáta; Zemánková, Hana; Šustková, Alena; Cankař, Petr

    2017-01-06

    The efficient Suzuki-Miyaura cross-coupling reaction of halogenated aminopyrazoles and their amides or ureas with a range of aryl, heteroaryl, and styryl boronic acids or esters has been developed. The method allowed incorporation of problematic substrates: aminopyrazoles bearing protected or unprotected pyrazole NH, as well as the free amino or N-amide group. Direct comparison of the chloro, bromo, and iodopyrazoles in the Suzuki-Miyaura reaction revealed that Br and Cl derivatives were superior to iodopyrazoles, as a result of reduced propensity to dehalogenation. Moreover, the mechanism and factors affecting the undesired dehalogenation side reaction were revealed.

  14. Chalcogen- and halogen-bonds involving SX2 (X = F, Cl, and Br) with formaldehyde.

    Science.gov (United States)

    Mo, Lixin; Zeng, Yanli; Li, Xiaoyan; Zhang, Xueying; Meng, Lingpeng

    2016-07-01

    The capacity of SX2 (X = F, Cl, and Br) to engage in different kinds of noncovalent bonds was investigated by ab initio calculations. SCl2 (SBr2) has two σ-holes upon extension of Cl (Br)-S bonds, and two σ-holes upon extension of S-Cl (Br) bonds. SF2 contains only two σ-holes upon extension of the F-S bond. Consequently, SCl2 and SBr2 form chalcogen and halogen bonds with the electron donor H2CO while SF2 forms only a chalcogen bond, i.e., no F···O halogen bond was found in the SF2:H2CO complex. The S···O chalcogen bond between SF2 and H2CO is the strongest, while the strongest halogen bond is Br···O between SBr2 and H2CO. The nature of these two types of noncovalent interaction was probed by a variety of methods, including molecular electrostatic potentials, QTAIM, energy decomposition, and electron density shift maps. Termolecular complexes X2S···H2CO···SX'2 (X = F, Cl, Br, and X' = Cl, Br) were constructed to study the interplay between chalcogen bonds and halogen bonds. All these complexes contained S···O and Cl (Br)···O bonds, with longer intermolecular distances, smaller values of electron density, and more positive three-body interaction energies, indicating negative cooperativity between the chalcogen bond and the halogen bond. In addition, for all complexes studied, interactions involving chalcogen bonds were more favorable than those involving halogen bonds. Graphical Abstract Molecular electrostatic potential and contour map of the Laplacian of the electron density in Cl2S···H2CO···SCl2 complex.

  15. Development of non-halogen cables for nuclear power stations

    Energy Technology Data Exchange (ETDEWEB)

    Yagyu, Hideki; Yamamoto, Yasuaki; Onishi, Takao (Hitachi Cable, Ltd., Tokyo (Japan))

    1983-12-01

    The non-halogen fire-resistant cables for nuclear power stations which never generate halogen gas, have been developed. The cables comprise the insulator of EP rubber and the sheath of polyolefine containing non-halogen inorganic fire-retardant. The results of the environmental test and fire-resistance test are described. In the environmental test, the cables were subjected to the heating, gamma-irradiation and steam exposure successively, according to IEEE specification 323,383, and subsequently the change in the appearance, tensile strength and electrical performance of the cables was measured. In the fire-resistance test, the vertical tray fire test according to the IEEE specification 383 was adopted, and other tests including the vertical fire test on insulator cores, oxygen index, the generation of corrosive gas, copper mirror corrosion test, gas toxicity test and optical smoke density test were carried out. It became clear that the cables did not generate halogen gas on burning, and brought about reduced toxicity, corrosion and smoke, and that the safety against fire is greatly improved by using the cables.

  16. Development of non-halogen cables for nuclear power stations

    International Nuclear Information System (INIS)

    Yagyu, Hideki; Yamamoto, Yasuaki; Onishi, Takao

    1983-01-01

    The non-halogen fire-resistant cables for nuclear power stations which never generate halogen gas, have been developed. The cables comprise the insulator of EP rubber and the sheath of polyolefine containing non-halogen inorganic fire-retardant. The results of the environmental test and fire-resistance test are described. In the environmental test, the cables were subjected to the heating, gamma-irradiation and steam exposure successively, according to IEEE specification 323,383, and subsequently the change in the appearance, tensile strength and electrical performance of the cables was measured. In the fire-resistance test, the vertical tray fire test according to the IEEE specification 383 was adopted, and other tests including the vertical fire test on insulator cores, oxygen index, the generation of corrosive gas, copper mirror corrosion test, gas toxicity test and optical smoke density test were carried out. It became clear that the cables did not generate halogen gas on burning, and brought about reduced toxicity, corrosion and smoke, and that the safety against fire is greatly improved by using the cables. (Yoshitake, I.)

  17. Determination of tetrachloroethylene and other volatile halogenated organic compounds in oil wastes by headspace SPME GC-MS

    Energy Technology Data Exchange (ETDEWEB)

    Fabbri, D.; Bezzi, R.; Torri, C.; Galletti, P.; Tagliavini, E. [Bologna Univ., Ravenna (Italy). Lab. of Chemistry, C.I.R.S.A

    2007-09-15

    Oil wastes and slops are complex mixtures of hydrocarbons, which may contain a variety of contaminants including tetrachloroethylene (perchloroethylene, PCE) and other volatile halogenated organic compounds (VHOCs). The analytical determination of PCE at trace levels in petroleum-derived matrices is difficult to carry out in the presence of large amounts of hydrocarbon matrix components. In the following study, we demonstrate that headspace solid-phase microextraction (HS-SPME) combined with GC-MS analysis can be applied for the rapid measurement of PCE concentration in oil samples. The HS-SPME method was developed using liquid paraffin as matrix matching reference material for external and internal calibration and optimisation of experimental parameters. The limit of quantitation was 0.05 mg kg{sup -1}, and linearity was established up to 25 mg kg{sup -1}. The HS-SPME method was extended to several VHOCs, including trichloroethylene (TCE) in different matrices and was applied to the quantitative analysis of PCE and TCE in real samples.

  18. Nonlinear ordinary differential equations analytical approximation and numerical methods

    CERN Document Server

    Hermann, Martin

    2016-01-01

    The book discusses the solutions to nonlinear ordinary differential equations (ODEs) using analytical and numerical approximation methods. Recently, analytical approximation methods have been largely used in solving linear and nonlinear lower-order ODEs. It also discusses using these methods to solve some strong nonlinear ODEs. There are two chapters devoted to solving nonlinear ODEs using numerical methods, as in practice high-dimensional systems of nonlinear ODEs that cannot be solved by analytical approximate methods are common. Moreover, it studies analytical and numerical techniques for the treatment of parameter-depending ODEs. The book explains various methods for solving nonlinear-oscillator and structural-system problems, including the energy balance method, harmonic balance method, amplitude frequency formulation, variational iteration method, homotopy perturbation method, iteration perturbation method, homotopy analysis method, simple and multiple shooting method, and the nonlinear stabilized march...

  19. Participation of the Halogens in Photochemical Reactions in Natural and Treated Waters

    Directory of Open Access Journals (Sweden)

    Yi Yang

    2017-10-01

    Full Text Available Halide ions are ubiquitous in natural waters and wastewaters. Halogens play an important and complex role in environmental photochemical processes and in reactions taking place during photochemical water treatment. While inert to solar wavelengths, halides can be converted into radical and non-radical reactive halogen species (RHS by sensitized photolysis and by reactions with secondary reactive oxygen species (ROS produced through sunlight-initiated reactions in water and atmospheric aerosols, such as hydroxyl radical, ozone, and nitrate radical. In photochemical advanced oxidation processes for water treatment, RHS can be generated by UV photolysis and by reactions of halides with hydroxyl radicals, sulfate radicals, ozone, and other ROS. RHS are reactive toward organic compounds, and some reactions lead to incorporation of halogen into byproducts. Recent studies indicate that halides, or the RHS derived from them, affect the concentrations of photogenerated reactive oxygen species (ROS and other reactive species; influence the photobleaching of dissolved natural organic matter (DOM; alter the rates and products of pollutant transformations; lead to covalent incorporation of halogen into small natural molecules, DOM, and pollutants; and give rise to certain halogen oxides of concern as water contaminants. The complex and colorful chemistry of halogen in waters will be summarized in detail and the implications of this chemistry for global biogeochemical cycling of halogen, contaminant fate in natural waters, and water purification technologies will be discussed.

  20. Workshop on Analytical Methods in Statistics

    CERN Document Server

    Jurečková, Jana; Maciak, Matúš; Pešta, Michal

    2017-01-01

    This volume collects authoritative contributions on analytical methods and mathematical statistics. The methods presented include resampling techniques; the minimization of divergence; estimation theory and regression, eventually under shape or other constraints or long memory; and iterative approximations when the optimal solution is difficult to achieve. It also investigates probability distributions with respect to their stability, heavy-tailness, Fisher information and other aspects, both asymptotically and non-asymptotically. The book not only presents the latest mathematical and statistical methods and their extensions, but also offers solutions to real-world problems including option pricing. The selected, peer-reviewed contributions were originally presented at the workshop on Analytical Methods in Statistics, AMISTAT 2015, held in Prague, Czech Republic, November 10-13, 2015.

  1. 40 CFR 141.25 - Analytical methods for radioactivity.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 22 2010-07-01 2010-07-01 false Analytical methods for radioactivity... § 141.25 Analytical methods for radioactivity. (a) Analysis for the following contaminants shall be conducted to determine compliance with § 141.66 (radioactivity) in accordance with the methods in the...

  2. Analytical methods used at model facility

    International Nuclear Information System (INIS)

    Wing, N.S.

    1984-01-01

    A description of analytical methods used at the model LEU Fuel Fabrication Facility is presented. The methods include gravimetric uranium analysis, isotopic analysis, fluorimetric analysis, and emission spectroscopy

  3. Analytical methods for heat transfer and fluid flow problems

    CERN Document Server

    Weigand, Bernhard

    2015-01-01

    This book describes useful analytical methods by applying them to real-world problems rather than solving the usual over-simplified classroom problems. The book demonstrates the applicability of analytical methods even for complex problems and guides the reader to a more intuitive understanding of approaches and solutions. Although the solution of Partial Differential Equations by numerical methods is the standard practice in industries, analytical methods are still important for the critical assessment of results derived from advanced computer simulations and the improvement of the underlying numerical techniques. Literature devoted to analytical methods, however, often focuses on theoretical and mathematical aspects and is therefore useless to most engineers. Analytical Methods for Heat Transfer and Fluid Flow Problems addresses engineers and engineering students. The second edition has been updated, the chapters on non-linear problems and on axial heat conduction problems were extended. And worked out exam...

  4. First-principles studies on the effects of halogen adsorption on monolayer antimony.

    Science.gov (United States)

    Yeoh, Keat Hoe; Yoon, Tiem Leong; Ong, Duu Sheng; Lim, Thong Leng; Zuntu Abdullahi, Yusuf

    2017-09-27

    Using first-principles calculations, we carry out systematic studies on the electronic, magnetic and structural properties of halogenated β-phase antimonene. We consider two different levels of halogen adatom coverage i.e. Θ = 1/8 and Θ = 1/18. It is found that F, Cl and Br adatoms act as acceptors whereas the I adatom acts as a donor. For a high coverage of Θ = 1/8, halogenated β-phase antimonene exhibits metallic characteristics. With a lower coverage of Θ = 1/18, through the adsorption of F, Cl and Br the semiconducting unstrained antimonene becomes metallic. In contrast, I-adsorbed antimonene remains semiconducting but exhibits magnetic behavior. We further investigate the effects of bi-axial strain on the halogenated β-phase antimonene. It is found that bi-axial strain can only induce ferromagnetism on the halogenated antimonene at Θ = 1/18. However, the ferromagnetism is suppressed when the applied strain is high. We uncover that the emergence of strain-dependent magnetism is attributed to the presence of localized states in the bandgap resulting from collective effects of bi-axial strain and the adsorption of halogen atoms.

  5. QSPR models of n-octanol/water partition coefficients and aqueous solubility of halogenated methyl-phenyl ethers by DFT method.

    Science.gov (United States)

    Zeng, Xiao-Lan; Wang, Hong-Jun; Wang, Yan

    2012-02-01

    The possible molecular geometries of 134 halogenated methyl-phenyl ethers were optimized at B3LYP/6-31G(*) level with Gaussian 98 program. The calculated structural parameters were taken as theoretical descriptors to establish two new novel QSPR models for predicting aqueous solubility (-lgS(w,l)) and n-octanol/water partition coefficient (lgK(ow)) of halogenated methyl-phenyl ethers. The two models achieved in this work both contain three variables: energy of the lowest unoccupied molecular orbital (E(LUMO)), most positive atomic partial charge in molecule (q(+)), and quadrupole moment (Q(yy) or Q(zz)), of which R values are 0.992 and 0.970 respectively, their standard errors of estimate in modeling (SD) are 0.132 and 0.178, respectively. The results of leave-one-out (LOO) cross-validation for training set and validation with external test sets both show that the models obtained exhibited optimum stability and good predictive power. We suggests that two QSPR models derived here can be used to predict S(w,l) and K(ow) accurately for non-tested halogenated methyl-phenyl ethers congeners. Copyright © 2011 Elsevier Ltd. All rights reserved.

  6. Performance of local correlation methods for halogen bonding: The case of Br2-(H2O)n,n = 4,5 clusters and Br2@5(12)6(2) clathrate cage.

    Science.gov (United States)

    Batista-Romero, Fidel A; Pajón-Suárez, Pedro; Bernal-Uruchurtu, Margarita I; Hernández-Lamoneda, Ramón

    2015-09-07

    The performance of local correlation methods is examined for the interactions present in clusters of bromine with water where the combined effect of hydrogen bonding (HB), halogen bonding (XB), and hydrogen-halogen (HX) interactions lead to many interesting properties. Local methods reproduce all the subtleties involved such as many-body effects and dispersion contributions provided that specific methodological steps are followed. Additionally, they predict optimized geometries that are nearly free of basis set superposition error that lead to improved estimates of spectroscopic properties. Taking advantage of the local correlation energy partitioning scheme, we compare the different interaction environments present in small clusters and those inside the 5(12)6(2) clathrate cage. This analysis allows a clear identification of the reasons supporting the use of local methods for large systems where non-covalent interactions play a key role.

  7. Halogenation dictates the architecture of amyloid peptide nanostructures.

    Science.gov (United States)

    Pizzi, Andrea; Pigliacelli, Claudia; Gori, Alessandro; Nonappa; Ikkala, Olli; Demitri, Nicola; Terraneo, Giancarlo; Castelletto, Valeria; Hamley, Ian W; Baldelli Bombelli, Francesca; Metrangolo, Pierangelo

    2017-07-20

    Amyloid peptides yield a plethora of interesting nanostructures though difficult to control. Here we report that depending on the number, position, and nature of the halogen atoms introduced into either one or both phenylalanine benzene rings of the amyloid β peptide-derived core-sequence KLVFF, four different architectures were obtained in a controlled manner. Our findings demonstrate that halogenation may develop as a general strategy to engineer amyloidal peptide self-assembly and obtain new amyloidal nanostructures.

  8. Guidelines for the determination of halogenated dibenzo-p-dioxins and dibenzofurans in commercial products (re-announcement of PB88-101050 - see notes field for explanation). Final report, March 1985-July 1986

    International Nuclear Information System (INIS)

    Steele, D.H.; Stanley, J.S.

    1987-09-01

    The determination of halogenated dibenzo-p-dioxins (HDDs) and dibenzofurans (HDFs) in commercial products requires specific and sensitive analytical procedures. The development of methods for the measurement of HDD and HDF in commercial products is complicated by the diverse range of matrices, the potentially large number of halogenated (specifically chloro, bromo, or bromo/chloro) HDD and HDF congeners and potential interference due to major components of the product matrices. The report provides (1) a review of the literature pertaining to commercial-product analyses for HDDs and HDFs, (2) detail on the total number of bromo, chloro, and bromo/chloro HDDs and HDFs, (3) a tentative scheme for the analysis of HDDs and HDFs in diverse matrices, and (4) guidelines for the high-resolution gas chromatography/mass spectrometry or electron-capture-detector analysis of commercial products for HDDs and HDFs. The guidelines specify a rigorous QA/QC program for the analysis of the commercial products

  9. Method of dehalogenation using diamonds

    Science.gov (United States)

    Farcasiu, Malvina; Kaufman, Phillip B.; Ladner, Edward P.; Anderson, Richard R.

    2000-01-01

    A method for preparing olefins and halogenated olefins is provided comprising contacting halogenated compounds with diamonds for a sufficient time and at a sufficient temperature to convert the halogenated compounds to olefins and halogenated olefins via elimination reactions.

  10. Prioritizing pesticide compounds for analytical methods development

    Science.gov (United States)

    Norman, Julia E.; Kuivila, Kathryn; Nowell, Lisa H.

    2012-01-01

    The U.S. Geological Survey (USGS) has a periodic need to re-evaluate pesticide compounds in terms of priorities for inclusion in monitoring and studies and, thus, must also assess the current analytical capabilities for pesticide detection. To meet this need, a strategy has been developed to prioritize pesticides and degradates for analytical methods development. Screening procedures were developed to separately prioritize pesticide compounds in water and sediment. The procedures evaluate pesticide compounds in existing USGS analytical methods for water and sediment and compounds for which recent agricultural-use information was available. Measured occurrence (detection frequency and concentrations) in water and sediment, predicted concentrations in water and predicted likelihood of occurrence in sediment, potential toxicity to aquatic life or humans, and priorities of other agencies or organizations, regulatory or otherwise, were considered. Several existing strategies for prioritizing chemicals for various purposes were reviewed, including those that identify and prioritize persistent, bioaccumulative, and toxic compounds, and those that determine candidates for future regulation of drinking-water contaminants. The systematic procedures developed and used in this study rely on concepts common to many previously established strategies. The evaluation of pesticide compounds resulted in the classification of compounds into three groups: Tier 1 for high priority compounds, Tier 2 for moderate priority compounds, and Tier 3 for low priority compounds. For water, a total of 247 pesticide compounds were classified as Tier 1 and, thus, are high priority for inclusion in analytical methods for monitoring and studies. Of these, about three-quarters are included in some USGS analytical method; however, many of these compounds are included on research methods that are expensive and for which there are few data on environmental samples. The remaining quarter of Tier 1

  11. Linking precious metal enrichment and halogen cycling in mafic magmatic systems: insights from the Rum layered intrusion, NW Scotland

    Science.gov (United States)

    Kelly, A. P.; O'Driscoll, B.; Clay, P. L.; Burgess, R.

    2017-12-01

    Layered intrusions host the world's largest known concentrations of the platinum-group elements (PGE). Emphasis has been attached to the role of halogen-bearing fluids in concentrating the precious metals, but whether this occurs at the magmatic stage, or via subsequent metasomatism, is actively debated. One obstacle to progress has been the analytical difficulty of measuring low abundances of the halogens in the cumulate products of layered intrusions. To elucidate the importance of the halogens in facilitating PGE-mineralisation, as well as fingerprint halogen provenance and assess the importance of halogen cycling in mafic magma systems more generally, a suite of samples encompassing different stages of activity of the Palaeogene Rum layered intrusion was investigated. Halogen abundances were measured by neutron irradiation noble gas mass spectrometric analysis, permitting the detection of relatively low (ppm-ppb) abundances of Cl, Br and I in mg-sized samples. The samples include PGE-enriched chromite seams, various cumulates (e.g., peridotites), picrites (approximating the Rum parental magma), and pegmatites representing volatile-rich melts that circulated the intrusion at a late-stage in its solidification history. The new data reveal that PGE-bearing chromite seams contain relatively low Cl concentrations (2-3 ppm), with high molar ratios of Br/Cl and I/Cl (0.005 and 0.009, respectively). The picrites and cumulates have Br/Cl and I/Cl ratios close to sub-continental lithospheric mantle values of approximately 0.0013 and 0.00002, respectively, and thus likely reflect the Rum magma source region. A positive correlation between Cl and Br signifies comparable partitioning behaviour in all samples. However, I is more variable, displaying a positive correlation with Cl for more primitive samples (e.g. picrite and peridotite), and seemingly decoupling from Br and Cl in chromite seams and pegmatites. The relative enrichment of I over Cl in the chromite seams points

  12. Environmental and economic implications of a shift to halogen-free printed wiring boards

    Energy Technology Data Exchange (ETDEWEB)

    Bergendahl, C.G.; Johansson, G.; Zackrisson, M. [IVF Industrial Research and Development Corp., Moelndal (Sweden); Lichtenvort, K. [Technical Univ. of Berlin (Germany); Nyyssoenen, J. [Aspocomp Oy, Salo (Finland)

    2004-07-01

    The 'Restriction of Hazardous Substances Directive' (RoHS) and the 'Waste from Electrical and Electronic Equipment Directive' (WEEE) enforced by the European Commission require new materials and processes to be implemented in the production of electrical and electronic equipment (EEE). In response to this, the project grEEEn (Cost Management System for greening Electrical and Electronic Equipment) was defined and carried out within the 5th framework programme of the EU. This paper presents the grEEEn method and the outcome of applying the method on a case study. The study addressed the material shift in printed wiring boards (PWBs), from the traditional FR4 material containing halogenated flame retardants to halogen-free FR4 materials. The paper presents the product, process and scenario modelling and the results from analysing costs, environmental profile and legal compliance. (orig.)

  13. Induction of bacterial antibiotic resistance by mutagenic halogenated nitrogenous disinfection byproducts

    International Nuclear Information System (INIS)

    Lv, Lu; Yu, Xin; Xu, Qian; Ye, Chengsong

    2015-01-01

    Halogenated nitrogenous disinfection byproducts (N-DBPs) raise concerns regarding their mutagenicity and carcinogenicity threatening public health. However, environmental consequence of their mutagenicity has received less attention. In this study, the effect of halogenated N-DBPs on bacterial antibiotic resistance (BAR) was investigated. After exposure to bromoacetamide (BAcAm), trichloroacetonitrile (TCAN) or tribromonitromethane (TBNM), the resistance of Pseudomonas aeruginosa PAO1 to both individual and multiple antibiotics (ciprofloxacin, gentamicin, polymyxin B, rifampin, tetracycline, ciprofloxacin + gentamicin and ciprofloxacin + tetracycline) was increased, which was predominantly ascribed to the overexpression of efflux pumps. The mechanism of this effect was demonstrated to be mutagenesis through sequencing and analyzing antibiotic resistance genes. The same induction phenomena also appeared in Escherichia coli, suggesting this effect may be universal to waterborne pathogens. Therefore, more attention should be given to halogenated N-DBPs, as they could increase not only genotoxicological risks but also epidemiological risks of drinking water. - Highlights: • The halogenated N-DBPs could induce bacterial antibiotic resistance. • Both individual and multiple resistances could be induced. • Efflux mechanism played an important role in the induced antibiotic resistance. • The halogenated N-DBPs induced bacterial antibiotic resistance via mutagenesis. • Effects of N-DBPs on antibiotic resistance may be universal to waterborne pathogens. - Halogenated N-DBPs could increase antibiotic resistance, even multidrug resistance via mutagenesis, contributing to the enrichment of antibiotic resistant bacteria in drinking water

  14. Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY.

    Science.gov (United States)

    El Hage, Krystel; Pandyarajan, Vijay; Phillips, Nelson B; Smith, Brian J; Menting, John G; Whittaker, Jonathan; Lawrence, Michael C; Meuwly, Markus; Weiss, Michael A

    2016-12-30

    Insulin, a protein critical for metabolic homeostasis, provides a classical model for protein design with application to human health. Recent efforts to improve its pharmaceutical formulation demonstrated that iodination of a conserved tyrosine (Tyr B26 ) enhances key properties of a rapid-acting clinical analog. Moreover, the broad utility of halogens in medicinal chemistry has motivated the use of hybrid quantum- and molecular-mechanical methods to study proteins. Here, we (i) undertook quantitative atomistic simulations of 3-[iodo-Tyr B26 ]insulin to predict its structural features, and (ii) tested these predictions by X-ray crystallography. Using an electrostatic model of the modified aromatic ring based on quantum chemistry, the calculations suggested that the analog, as a dimer and hexamer, exhibits subtle differences in aromatic-aromatic interactions at the dimer interface. Aromatic rings (Tyr B16 , Phe B24 , Phe B25 , 3-I-Tyr B26 , and their symmetry-related mates) at this interface adjust to enable packing of the hydrophobic iodine atoms within the core of each monomer. Strikingly, these features were observed in the crystal structure of a 3-[iodo-Tyr B26 ]insulin analog (determined as an R 6 zinc hexamer). Given that residues B24-B30 detach from the core on receptor binding, the environment of 3-I-Tyr B26 in a receptor complex must differ from that in the free hormone. Based on the recent structure of a "micro-receptor" complex, we predict that 3-I-Tyr B26 engages the receptor via directional halogen bonding and halogen-directed hydrogen bonding as follows: favorable electrostatic interactions exploiting, respectively, the halogen's electron-deficient σ-hole and electronegative equatorial band. Inspired by quantum chemistry and molecular dynamics, such "halogen engineering" promises to extend principles of medicinal chemistry to proteins. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

  15. Chiral halogenated Schiff base compounds: green synthesis, anticancer activity and DNA-binding study

    Science.gov (United States)

    Ariyaeifar, Mahnaz; Amiri Rudbari, Hadi; Sahihi, Mehdi; Kazemi, Zahra; Kajani, Abolghasem Abbasi; Zali-Boeini, Hassan; Kordestani, Nazanin; Bruno, Giuseppe; Gharaghani, Sajjad

    2018-06-01

    Eight enantiomerically pure halogenated Schiff base compounds were synthesized by reaction of halogenated salicylaldehydes with 3-Amino-1,2-propanediol (R or S) in water as green solvent at ambient temperature. All compounds were characterized by elemental analyses, NMR (1H and 13C), circular dichroism (CD) and FT-IR spectroscopy. FS-DNA binding studies of these compounds carried out by fluorescence quenching and UV-vis spectroscopy. The obtained results revealed that the ligands bind to DNA as: (Rsbnd ClBr) > (Rsbnd Cl2) > (Rsbnd Br2) > (Rsbnd I2) and (Ssbnd ClBr) > (Ssbnd Cl2) > (Ssbnd Br2) > (Ssbnd I2), indicating the effect of halogen on binding constant. In addition, DNA-binding constant of the Ssbnd and R-enantiomers are different from each other. The ligands can form halogen bonds with DNA that were confirmed by molecular docking. This method was also measured the bond distances and bond angles. The study of obtained data can have concluded that binding affinity of the ligands to DNA depends on strength of halogen bonds. The potential anticancer activity of ligands were also evaluated on MCF-7 and HeLa cancer cell lines by using MTT assay. The results showed that the anticancer activity and FS-DNA interaction is significantly dependent on the stereoisomers of Schiff base compounds as R-enantiomers displayed significantly higher activity than S-enantiomers. The molecular docking was also used to illustrate the specific DNA-binding of synthesized compounds and groove binding mode of DNA interaction was proposed for them. In addition, molecular docking results indicated that there are three types of bonds (Hsbnd and X-bond and hX-bond) between synthesized compounds and base pairs of DNA.

  16. Analytical detection methods for irradiated foods

    International Nuclear Information System (INIS)

    1991-03-01

    The present publication is a review of scientific literature on the analytical identification of foods treated with ionizing radiation and the quantitative determination of absorbed dose of radiation. Because of the extremely low level of chemical changes resulting from irradiation or because of the lack of specificity to irradiation of any chemical changes, a few methods of quantitative determination of absorbed dose have shown promise until now. On the other hand, the present review has identified several possible methods, which could be used, following further research and testing, for the identification of irradiated foods. An IAEA Co-ordinated Research Programme on Analytical Detection Methods for Irradiation Treatment of Food ('ADMIT'), established in 1990, is currently investigating many of the methods cited in the present document. Refs and tab

  17. Concentration-dependent multiple chirality transition in halogen-bond-driven 2D self-assembly process

    Science.gov (United States)

    Miao, Xinrui; Li, Jinxing; Zha, Bao; Miao, Kai; Dong, Meiqiu; Wu, Juntian; Deng, Wenli

    2018-03-01

    The concentration-dependent self-assembly of iodine substituted thienophenanthrene derivative (5,10-DITD) is investigated at the 1-octanic acid/graphite interface using scanning tunneling microscopy. Three kinds of chiral arrangement and transition of 2D molecular assembly mainly driven by halogen bonding is clearly revealed. At high concentration the molecules self-assembled into a honeycomb-like chiral network. Except for the interchain van der Waals forces, this pattern is stabilized by intermolecular continuous Cdbnd O⋯I⋯S halogen bonds in each zigzag line. At moderate concentration, a chiral kite-like nanoarchitecture are observed, in which the Cdbnd O⋯I⋯S and I⋯Odbnd C halogen bonds, along with the molecule-solvent Cdbnd O⋯I⋯H halogen bonds are the dominated forces to determine the structural formation. At low concentration, the molecules form a chiral cyclic network resulting from the solvent coadsorption mainly by molecule-molecule Cdbnd O⋯I⋯S halogen bonds and molecule-solvent Cdbnd O⋯I⋯H halogen bonds. The density of molecular packing becomes lower with the decreasing of the solution concentration. The solution-concentration dependent self-assembly of thienophenanthrene derivative with iodine and ester chain moieties reveals that the type of intermolecular halogen bond and the number of the co-adsorbing 1-octanic acids by molecule-solvent Cdbnd O⋯I⋯H halogen bonds determine the formation and transformation of chirality. This research emphasizes the role of different types of halogen (I) bonds in the controllable supramolecular structures and provides an approach for the fabrication of chirality.

  18. Direct determination of halogens in powdered geological and environmental samples using isotope dilution laser ablation ICP-MS

    Science.gov (United States)

    Boulyga, Sergei F.; Heumann, Klaus G.

    2005-04-01

    Laser ablation inductively coupled plasma isotope dilution mass spectrometry (LA-ICP-IDMS) with a special laser ablation system for bulk analyses (LINA-Spark(TM)-Atomiser) was applied for direct determinations of chlorine, bromine, and iodine in rock and sediment samples. Special attention was focused on possible inter-halogen fractionations and analyte/spike isotope fractionations by using LA-ICP-MS and LA-ICP-IDMS, respectively. A variation of Br/Cl and I/Cl element intensity ratios by a factor of 1.3-3 was observed when changing the nebulizer gas flow rate in the range of 0.84-1.0 L min-1 and the laser power density in the range of 2-10 GW cm-2, respectively. When using an internal standard for halogen quantification in LA-ICP-MS, this inter-element fractionation can cause systematic errors, which can be avoided by applying the isotope dilution technique. However, at high laser power densities (>5.7 GW cm-2 for iodine and >4.0 GW cm-2 for bromine and chlorine) the corresponding measured isotope ratio of the isotope-diluted sample deviates significantly from the target value. Under optimised conditions concentrations in the range of 30 [mu]g g-1-16 × 103 [mu]g g-1 for chlorine, <2-140 [mu]g g-1 for bromine, and <0.1-31 [mu]g g-1 for iodine were determined by LA-ICP-IDMS in two sediment reference materials (SRM 1646, SRM 2704) and three rock reference samples (GS-N, Granite; BX-N, Bauxite; DT-N, Disthene), which have not been certified for these halogens. The sediment results agree well within the given uncertainties with indicative values by different methods and the results of the rock samples with those obtained by negative thermal ionisation isotope dilution mass spectrometry. The detection limits of LA-ICP-IDMS are 8 [mu]g g-1 for chlorine, 1.7 [mu]g g-1 for bromine, and 0.1 [mu]g g-1 for iodine.

  19. Manual of selected physico-chemical analytical methods. IV

    International Nuclear Information System (INIS)

    Beran, M.; Klosova, E.; Krtil, J.; Sus, F.; Kuvik, V.; Vrbova, L.; Hamplova, M.; Lengyel, J.; Kelnar, L.; Zakouril, K.

    1990-11-01

    The Central Testing Laboratory of the Nuclear Research Institute at Rez has for a decade been participating in the development of analytical procedures and has been providing analyses of samples of different types and origin. The analytical procedures developed have been published in special journals and a number of them in the Manuals of analytical methods, in three parts. The 4th part of the Manual contains selected physico-chemical methods developed or modified by the Laboratory in the years 1986-1990 within the project ''Development of physico-chemical analytical methods''. In most cases, techniques are involved for non-nuclear applications. Some can find wider applications, especially in analyses of environmental samples. Others have been developed for specific cases of sample analyses or require special instrumentation (mass spectrometer), which partly restricts their applicability by other institutions. (author)

  20. Optimization of on-line hydrogen stable isotope ratio measurements of halogen- and sulfur-bearing organic compounds using elemental analyzer–chromium/high-temperature conversion isotope ratio mass spectrometry (EA-Cr/HTC-IRMS)

    Science.gov (United States)

    Gehre, Matthias; Renpenning, Julian; Geilmann, Heike; Qi, Haiping; Coplen, Tyler B.; Kümmel, Steffen; Ivdra, Natalija; Brand, Willi A.; Schimmelmann, Arndt

    2017-01-01

    Rationale: Accurate hydrogen isotopic analysis of halogen- and sulfur-bearing organics has not been possible with traditional high-temperature conversion (HTC) because the formation of hydrogen-bearing reaction products other than molecular hydrogen (H2) is responsible for non-quantitative H2 yields and possible hydrogen isotopic fractionation. Our previously introduced, new chromium-based EA-Cr/HTC-IRMS (Elemental Analyzer–Chromium/High-Temperature Conversion Isotope Ratio Mass Spectrometry) technique focused primarily on nitrogen-bearing compounds. Several technical and analytical issues concerning halogen- and sulfur-bearing samples, however, remained unresolved and required further refinement of the reactor systems.

  1. Synthesis of Isotactic-block-Syndiotactic Poly(methyl Methacrylate via Stereospecific Living Anionic Polymerizations in Combination with Metal-Halogen Exchange, Halogenation, and Click Reactions

    Directory of Open Access Journals (Sweden)

    Naoya Usuki

    2017-12-01

    Full Text Available Isotactic (it- and syndiotactic (st- poly(methyl methacrylates (PMMAs form unique crystalline stereocomplexes, which are attractive from both fundamental and application viewpoints. This study is directed at the efficient synthesis of it- and st-stereoblock (it-b-st- PMMAs via stereospecific living anionic polymerizations in combination with metal-halogen exchange, halogenation, and click reactions. The azide-capped it-PMMA was prepared by living anionic polymerization of MMA, which was initiated with t-BuMgBr in toluene at –78 °C, and was followed by termination using CCl4 as the halogenating agent in the presence of a strong Lewis base and subsequent azidation with NaN3. The alkyne-capped st-PMMA was obtained by living anionic polymerization of MMA, which was initiated via an in situ metal-halogen exchange reaction between 1,1-diphenylhexyl lithium and an α-bromoester bearing a pendent silyl-protected alkyne group. Finally, copper-catalyzed alkyne-azide cycloaddition (CuAAC between these complimentary pairs of polymers resulted in a high yield of it-b-st-PMMAs, with controlled molecular weights and narrow molecular weight distributions. The stereocomplexation was evaluated in CH3CN and was affected by the block lengths and ratios.

  2. Ultraviolet radiation and blue-light emissions from spotlights incorporating tungsten halogen lamps

    CERN Document Server

    MacKinlay, Alistair F; Whillock, M J

    1989-01-01

    This report summarises measurements of the ultraviolet radiation and blue-light emissions from eleven 'desk-top' tungsten halogen (quartz) lamps and one 'floor-standing' tungsten halogen (quartz) lamp available in the UK. Values of occupational hazard weighted and erythemally weighted ultraviolet radiation irradiance and measurements and relevant calculations of blue-light hazards are presented. It is concluded that the safety design of some desk-top tungsten halogen lamps is inadequate to prevent unnecessary exposure of the skin to potentially harmful ultraviolet radiation. It is recommended that all tungsten halogen lamps should have sufficient filtration to reduce their ultraviolet emissions to an acceptably low level. As long as the comfort aversion responses of the eye are respected, direct viewing of the lamps examined should not constitute a retinal hazard.

  3. Ultraviolet radiation and blue-light emissions from spotlights incorporating tungsten halogen lamps

    International Nuclear Information System (INIS)

    McKinlay, A.F.; Whillock, M.J.; Meulemans, C.C.E.

    1989-07-01

    This report summarises measurements of the ultraviolet radiation and blue-light emissions from eleven 'desk-top' tungsten halogen (quartz) lamps and one 'floor-standing' tungsten halogen (quartz) lamp available in the UK. Values of occupational hazard weighted and erythemally weighted ultraviolet radiation irradiance and measurements and relevant calculations of blue-light hazards are presented. It is concluded that the safety design of some desk-top tungsten halogen lamps is inadequate to prevent unnecessary exposure of the skin to potentially harmful ultraviolet radiation. It is recommended that all tungsten halogen lamps should have sufficient filtration to reduce their ultraviolet emissions to an acceptably low level. As long as the comfort aversion responses of the eye are respected, direct viewing of the lamps examined should not constitute a retinal hazard. (author)

  4. Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes.

    Science.gov (United States)

    Wang, Weizhou; Hobza, Pavel

    2008-05-01

    The origin of the X-Hal bond-length change in the halogen bond of the X-Hal...Y type has been investigated at the MP2(full)/6-311++G(d,p) level of theory using a natural bond orbital analysis, atoms in molecules procedure, and electrostatic potential fitting methods. Our results have clearly shown that various theories explaining the nature of the hydrogen bond cannot be applied to explain the origin of the X-Hal bond-length change in the halogen bond. We provide a new explanation for this change. The elongation of the X-Hal bond length is caused by the electron-density transfer to the X-Hal sigma* antibonding orbital. For the blue-shifting halogen bond, the electron-density transfer to the X-Hal sigma* antibonding orbital is only of minor importance; it is the electrostatic attractive interaction that causes the X-Hal bond contraction.

  5. Analytical methods under emergency conditions

    International Nuclear Information System (INIS)

    Sedlet, J.

    1983-01-01

    This lecture discusses methods for the radiochemical determination of internal contamination of the body under emergency conditions, here defined as a situation in which results on internal radioactive contamination are needed quickly. The purpose of speed is to determine the necessity for medical treatment to increase the natural elimination rate. Analytical methods discussed include whole-body counting, organ counting, wound monitoring, and excreta analysis. 12 references

  6. Quantum Chemical Examination of the Sequential Halogen Incorporation Scheme for the Modeling of Speciation of I/Br/Cl-Containing Trihalomethanes.

    Science.gov (United States)

    Zhang, Chenyang; Li, Maodong; Han, Xuze; Yan, Mingquan

    2018-02-20

    The recently developed three-step ternary halogenation model interprets the incorporation of chlorine, bromine, and iodine ions into natural organic matter (NOM) and formation of iodine-, bromine-, and chlorine-containing trihalomethanes (THMs) based on the competition of iodine, bromine, and chlorine species at each node of the halogenation sequence. This competition is accounted for using the dimensionless ratios (denoted as γ) of kinetic rates of reactions of the initial attack sites or halogenated intermediates with chlorine, bromine, and iodine ions. However, correlations between the model predictions made and mechanistic aspects of the incorporation of halogen species need to be ascertained in more detail. In this study, quantum chemistry calculations were first used to probe the formation mechanism of 10 species of Cl-/Br-/I- THMs. The HOMO energy (E HOMO ) of each mono-, bi-, or trihalomethanes were calculated by B3LYP method in Gaussian 09 software. Linear correlations were found to exist between the logarithms of experimentally determined kinetic preference coefficients γ reported in prior research and, on the other hand, differences of E HOMO values between brominated/iodinated and chlorinated halomethanes. One notable exception from this trend was that observed for the incorporation of iodine into mono- and di-iodinated intermediates. These observations confirm the three-step halogen incorporation sequence and the factor γ in the statistical model. The combined use of quantum chemistry calculations and the ternary sequential halogenation model provides a new insight into the microscopic nature of NOM-halogen interactions and the trends seen in the behavior of γ factors incorporated in the THM speciation models.

  7. Determination of halogens by flame emission of metal halogenides

    International Nuclear Information System (INIS)

    Henrion, G.; Marquardt, D.; Stoecker, B.

    1979-01-01

    The A-B systems InF, InCl, InBr, and InI have been excited by laminar H 2 -N 2 flames in order to dermine individual halogens or their mixtures qualitatively or quantitatively. In optimizing the fuel gas composition two different behavior patterns have been found for band intensities, which are correlated with binding energies of InX (X = halogen). The low temperature of the flame leads to complicated matrix effects which first of all result from effects on excitation and from competitive reactions. In general, cations cause a decreased intensity. Therefore, salts have to be converted into hydrohalide acids by ion exchange. Qualitative determinations of individual halogens are possible at a 500 to 50,000fold excess of the others, whereas quantitative determinations can be performed at a 100 to 5,000fold excess in 10 -4 molar solutions with errors of 2 to 10 per cent. (author)

  8. High-temperature peaks of thermostimulated luminescence in the ammonium halogens

    International Nuclear Information System (INIS)

    Kim, L.M.; Musenova, Eh.K.; Mukhamedrakhimov, K.U.

    2003-01-01

    The ammonium halogen crystals (AHC) are the close analogs of the alkali halogen crystals by the type of chemical bonds and crystal lattice structure. The ammonium halogen after irradiation by X-rays within 80-300 K range have two peaks of thermo-stimulation luminescence. Its maximums in dependence of anions type are in the 110-120 K and 170-180 K ranges. The first range is related with activation of auto-localized holes migration, and the second one - with the NH 3 + defects decay. Experimentally is established, that the pure ammonium halogens have memory about the previous irradiation at heating up to 300 K. After repeat irradiation the recombination luminescence high-temperature peak's shoulder is appearing. The second luminescence peak's shoulder revealing does not depend on the impurity center nature. It is known, that in the AHC there is the next thermo-stimulation luminescence peak within 340-360 K. The thermal annealing of this peak leads to the memory effect disappearance. So, the observing phenomenon is related with own defect of the matrix in the cation sublattice. Experimentally is established, that at a room temperature the AHC memorizing about previous irradiation during 20 h

  9. Statistically qualified neuro-analytic failure detection method and system

    Science.gov (United States)

    Vilim, Richard B.; Garcia, Humberto E.; Chen, Frederick W.

    2002-03-02

    An apparatus and method for monitoring a process involve development and application of a statistically qualified neuro-analytic (SQNA) model to accurately and reliably identify process change. The development of the SQNA model is accomplished in two stages: deterministic model adaption and stochastic model modification of the deterministic model adaptation. Deterministic model adaption involves formulating an analytic model of the process representing known process characteristics, augmenting the analytic model with a neural network that captures unknown process characteristics, and training the resulting neuro-analytic model by adjusting the neural network weights according to a unique scaled equation error minimization technique. Stochastic model modification involves qualifying any remaining uncertainty in the trained neuro-analytic model by formulating a likelihood function, given an error propagation equation, for computing the probability that the neuro-analytic model generates measured process output. Preferably, the developed SQNA model is validated using known sequential probability ratio tests and applied to the process as an on-line monitoring system. Illustrative of the method and apparatus, the method is applied to a peristaltic pump system.

  10. Determination of inorganic arsenic in algae using bromine halogenation and on-line nonpolar solid phase extraction followed by hydride generation atomic fluorescence spectrometry.

    Science.gov (United States)

    Zhang, Weihong; Qi, Yuehan; Qin, Deyuan; Liu, Jixin; Mao, Xuefei; Chen, Guoying; Wei, Chao; Qian, Yongzhong

    2017-08-01

    Accurate, stable and fast analysis of toxic inorganic arsenic (iAs) in complicated and arsenosugar-rich algae matrix is always a challenge. Herein, a novel analytical method for iAs in algae was reported, using bromine halogenation and on-line nonpolar solid phase extraction (SPE) followed by hydride generation atomic fluorescence spectrometry (HG-AFS). The separation of iAs from algae was first performed by nonpolar SPE sorbent using Br - for arsenic halogenation. Algae samples were extracted with 1% perchloric acid. Then, 1.5mL extract was reduced by 1% thiourea, and simultaneously reacted (for 30min) with 50μL of 10% KBr for converting iAs to AsBr 3 after adding 3.5mL of 70% HCl to 5mL. A polystyrene (PS) resin cartridge was employed to retain arsenicals, which were hydrolyzed, eluted from the PS resin with H 2 O, and categorized as iAs. The total iAs was quantified by HG-AFS. Under optimum conditions, the spiked recoveries of iAs in real algae samples were in the 82-96% range, and the method achieved a desirable limit of detection of 3μgkg -1 . The inter-day relative standard deviations were 4.5% and 4.1% for spiked 100 and 500μgkg -1 respectively, which proved acceptable for this method. For real algae samples analysis, the highest presence of iAs was found in sargassum fusiforme, followed by kelp, seaweed and laver. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Halogen Bonding Involving CO and CS with Carbon as the Electron Donor

    Directory of Open Access Journals (Sweden)

    Janet E. Del Bene

    2017-11-01

    Full Text Available MP2/aug’-cc-pVTZ calculations have been carried out to investigate the halogen-bonded complexes formed when CO and CS act as electron-pair donors through C to ClF, ClNC, ClCl, ClOH, ClCN, ClCCH, and ClNH2. CO forms only complexes stabilized by traditional halogen bonds, and all ClY molecules form traditional halogen-bonded complexes with SC, except ClF which forms only an ion-pair complex. Ion-pair complexes are also found on the SC:ClNC and SC:ClCl surfaces. SC:ClY complexes stabilized by traditional halogen bonds have greater binding energies than the corresponding OC:ClY complexes. The largest binding energies are found for the ion-pair SC–Cl+:−Y complexes. The transition structures which connect the complex and the ion pair on SC:ClNC and SC:ClCl potential surfaces provide the barriers for inter-converting these structures. Charge-transfer from the lone pair on C to the σ-hole on Cl is the primary charge-transfer interaction stabilizing OC:ClY and SC:ClY complexes with traditional halogen bonds. A secondary charge-transfer occurs from the lone pairs on Cl to the in-plane and out-of-plane π antibonding orbitals of ClY. This secondary interaction assumes increased importance in the SC:ClNH2 complex, and is a factor leading to its unusual structure. C–O and C–S stretching frequencies and 13C chemical shieldings increase upon complex formation with ClY molecules. These two spectroscopic properties clearly differentiate between SC:ClY complexes and SC–Cl+:−Y ion pairs. Spin–spin coupling constants 1xJ(C–Cl for OC:ClY complexes increase with decreasing distance. As a function of the C–Cl distance, 1xJ(C–Cl and 1J(C–Cl provide a fingerprint of the evolution of the halogen bond from a traditional halogen bond in the complexes, to a chlorine-shared halogen bond in the transition structures, to a covalent bond in the ion pairs.

  12. Benchmarking fully analytic DFT force fields for vibrational spectroscopy: A study on halogenated compounds

    Science.gov (United States)

    Pietropolli Charmet, Andrea; Cornaton, Yann

    2018-05-01

    This work presents an investigation of the theoretical predictions yielded by anharmonic force fields having the cubic and quartic force constants are computed analytically by means of density functional theory (DFT) using the recursive scheme developed by M. Ringholm et al. (J. Comput. Chem. 35 (2014) 622). Different functionals (namely B3LYP, PBE, PBE0 and PW86x) and basis sets were used for calculating the anharmonic vibrational spectra of two halomethanes. The benchmark analysis carried out demonstrates the reliability and overall good performances offered by hybrid approaches, where the harmonic data obtained at the coupled cluster with single and double excitations level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T), are combined with the fully analytic higher order force constants yielded by DFT functionals. These methods lead to reliable and computationally affordable calculations of anharmonic vibrational spectra with an accuracy comparable to that yielded by hybrid force fields having the anharmonic force fields computed at second order Møller-Plesset perturbation theory (MP2) level of theory using numerical differentiation but without the corresponding potential issues related to computational costs and numerical errors.

  13. A Survey of Electron Impact Cross-Sections for Halogens and Halogen Compounds of Interest to Plasma Processing

    Science.gov (United States)

    Sharma, S. P.; Rao, M. V. V. S.; Arnold, James O. (Technical Monitor)

    1998-01-01

    Published electron impact cross section data on halogens Cl2, F2, and halogen containing compounds such as Cx Fy, HCl, Cx Cly Fz are reviewed and critically evaluated based on the information provided by various researchers. The present work reports data on electron impact excitation, ionization, dissociation, electron attachment, electron detachment, and photo detachment. Elastic scattering cross sections and data on bulk properties such as diffusion coefficients in various background gases are also evaluated. Since some of the cross sectional data is derived from indirect measurements such as drift velocity, care has been taken to reconcile the differences among the reported data with due attention to the measurement technique. In conclusion, the processes with no or very limited amount of data and questionable set of data are identified and recommendation for further research direction is made.

  14. Estrogenicity of halogenated bisphenol A: in vitro and in silico investigations.

    Science.gov (United States)

    Zhang, Jie; Li, Tiezhu; Wang, Tuoyi; Yuan, Cuiping; Zhong, Shuning; Guan, Tianzhu; Li, Zhuolin; Wang, Yongzhi; Yu, Hansong; Luo, Quan; Wang, Yongjun; Zhang, Tiehua

    2018-03-01

    The binding interactions of bisphenol A (BPA) and its halogenated derivatives (halogenated BPAs) to human estrogen receptor α ligand binding domain (hERα-LBD) was investigated using a combined in vitro and in silico approach. First, the recombinant hERα-LBD was prepared as a soluble protein in Escherichia coli BL21(DE3)pLysS. A native fluorescent phytoestrogen, coumestrol, was employed as tracer for the fluorescence polarization assay. The results of the in vitro binding assay showed that bisphenol compounds could bind to hERα-LBD as the affinity ligands. All the tested halogenated BPAs exhibited weaker receptor binding than BPA, which might be explained by the steric effect of substituents. Molecular docking studies elucidated that the halogenated BPAs adopted different conformations in the flexible hydrophobic ligand binding pocket (LBP), which is mainly dependent on their distinct halogenation patterns. The compounds with halogen substituents on the phenolic rings and on the bridging alkyl moiety acted as agonists and antagonists for hERα, respectively. Interestingly, all the compounds in the agonist conformation of hERα formed a hydrogen bond with His524, while the compounds in the antagonist conformation formed a hydrogen bond with Thr347. These docking results suggested a pivotal role of His524/Thr347 in maintaining the hERα structure in the biologically active agonist/antagonist conformation. Comparison of the calculated binding energies vs. experimental binding affinities yielded a good correlation, which might be applicable for the structure-based design of novel bisphenol compounds with reduced toxicities and for environmental risk assessment. In addition, based on hERα-LBD as a recognition element, the proposed fluorescence polarization assay may offer an alternative to chromatographic techniques for the multi-residue determination of bisphenol compounds.

  15. Halogen degassing during ascent and eruption of water-poor basaltic magma

    Science.gov (United States)

    Edmonds, M.; Gerlach, T.M.; Herd, Richard A.

    2009-01-01

    A study of volcanic gas composition and matrix glass volatile concentrations has allowed a model for halogen degassing to be formulated for K??lauea Volcano, Hawai'i. Volcanic gases emitted during 2004-2005 were characterised by a molar SO2/HCl of 10-64, with a mean of 33; and a molar HF/HCl of 0-5, with a mean of 1.0 (from approximately 2500 measurements). The HF/HCl ratio was more variable than the SO2/HCl ratio, and the two correlate weakly. Variations in ratio took place over rapid timescales (seconds). Matrix glasses of Pele's tears erupted in 2006 have a mean S, Cl and F content of 67, 85 and 173??ppm respectively, but are associated with a large range in S/F. A model is developed that describes the open system degassing of halogens from parental magmas, using the glass data from this study, previously published results and parameterisation of sulphur degassing from previous work. The results illustrate that halogen degassing takes place at pressures of < 1??MPa, equivalent to < ~ 35??m in the conduit. Fluid-melt partition coefficients for Cl and F are low (< 1.5); F only degasses appreciably at < 0.1??MPa above atmospheric pressure, virtually at the top of the magma column. This model reproduces the volcanic gas data and other observations of volcanic activity well and is consistent with other studies of halogen degassing from basaltic magmas. The model suggests that variation in volcanic gas halogen ratios is caused by exsolution and gas-melt separation at low pressures in the conduit. There is no evidence that either diffusive fractionation or near-vent chemical reactions involving halogens is important in the system, although these processes cannot be ruled out. The fluxes of HCl and HF from K??lauea during 2004-5 were ~ 25 and 12??t/d respectively. ?? 2008 Elsevier B.V.

  16. NUMERICAL AND ANALYTIC METHODS OF ESTIMATION BRIDGES’ CONSTRUCTIONS

    Directory of Open Access Journals (Sweden)

    Y. Y. Luchko

    2010-03-01

    Full Text Available In this article the numerical and analytical methods of calculation of the stressed-and-strained state of bridge constructions are considered. The task on increasing of reliability and accuracy of the numerical method and its solution by means of calculations in two bases are formulated. The analytical solution of the differential equation of deformation of a ferro-concrete plate under the action of local loads is also obtained.

  17. Process for removing halogenated aliphatic and aromatic compounds from petroleum products

    Science.gov (United States)

    Googin, J.M.; Napier, J.M.; Travaglini, M.A.

    1983-09-20

    A process is described for removing halogenated aliphatic and aromatic compounds, e.g., polychlorinated biphenyls, from petroleum products by solvent extraction. The halogenated aliphatic and aromatic compounds are extracted from a petroleum product into a polar solvent by contacting the petroleum product with the polar solvent. The polar solvent is characterized by a high solubility for the extracted halogenated aliphatic and aromatic compounds, a low solubility for the petroleum product and considerable solvent power for polyhydroxy compound. The preferred polar solvent is dimethylformamide. A miscible compound, such as, water or a polyhydroxy compound, is added to the polar extraction solvent to increase the polarity of the polar extraction solvent. The halogenated aliphatic and aromatic compounds are extracted from the highly-polarized mixture of water or polyhydroxy compound and polar extraction solvent into a low polar or nonpolar solvent by contacting the water or polyhydroxy compound-polar solvent mixture with the low polar or nonpolar solvent. The halogenated aliphatic and aromatic compounds and the low polar or nonpolar solvent are separated by physical means, e.g., vacuum evaporation. The polar and nonpolar solvents are recovered from recycling. The process can easily be designed for continuous operation. Advantages of the process include that the polar solvent and a major portion of the nonpolar solvent can be recycled, the petroleum products are reclaimable and the cost for disposing of waste containing polychlorinated biphenyls is significantly reduced. 1 fig.

  18. Risk assessment for halogenated solvents

    International Nuclear Information System (INIS)

    Travis, C.C.

    1988-01-01

    A recent development in the cancer risk area is the advent of biologically based pharmacokinetic and pharmacodynamic models. These models allow for the incorporation of biological and mechanistic data into the risk assessment process. These advances will not only improve the risk assessment process for halogenated solvents but will stimulate and guide basic research in the biological area

  19. Propulsion and launching analysis of variable-mass rockets by analytical methods

    OpenAIRE

    D.D. Ganji; M. Gorji; M. Hatami; A. Hasanpour; N. Khademzadeh

    2013-01-01

    In this study, applications of some analytical methods on nonlinear equation of the launching of a rocket with variable mass are investigated. Differential transformation method (DTM), homotopy perturbation method (HPM) and least square method (LSM) were applied and their results are compared with numerical solution. An excellent agreement with analytical methods and numerical ones is observed in the results and this reveals that analytical methods are effective and convenient. Also a paramet...

  20. Development of halogen-free cables for nuclear power plants

    International Nuclear Information System (INIS)

    Yamamoto, Mitsuo; Ito, Kazumi; Yaji, Takeo; Yoshida, Shin; Sakurai, Takako; Matsushita, Shigetoshi.

    1990-01-01

    On the occasion where serious fire accidents were experienced in the past, the need for making flame-retardant wire and cable incombustible took place and has since been generalizing. Various sorts of flame-retardant cables have already been developed and been actually used. From the viewpoint of avoiding the interference with the evacuation and fire-fighting activity in case of fire or the secondary accidents such as corrosion of the distributing panel, etc., the demand for non-halogen flame-retardant cable has rapidly been increasing in recent years in some fields of general industries, because this specific cable would generate the least amount of toxic smoke or corrosive gas even when it should burn. Similar demand has been increasing also for the cable used for nuclear power plants. In this field, earnest desire has been made for the development of non-halogen flame-retardant cable having specific environmental resistance specially required at nuclear power plants in addition to the properties and capacities required in general industries. The authors have continued examinations on the anti-environmental properties of the materials for cable such as long heat resistance, radiation resistance, steam resistance and succeeded in completing various sorts of non-halogen flame-retardant cable for nuclear power plants. In this report, we will introduce various features of the cable we have developed this time as well as the long-term reliability of non-halogen flame-retardant materials. (author)

  1. Nuclear analytical methods for platinum group elements

    International Nuclear Information System (INIS)

    2005-04-01

    Platinum group elements (PGE) are of special interest for analytical research due to their economic importance like chemical peculiarities as catalysts, medical applications as anticancer drugs, and possible environmental detrimental impact as exhaust from automobile catalyzers. Natural levels of PGE are so low in concentration that most of the current analytical techniques approach their limit of detection capacity. In addition, Ru, Rh, Pd, Re, Os, Ir, and Pt analyses still constitute a challenge in accuracy and precision of quantification in natural matrices. Nuclear analytical techniques, such as neutron activation analysis, X ray fluorescence, or proton-induced X ray emission (PIXE), which are generally considered as reference methods for many analytical problems, are useful as well. However, due to methodological restrictions, they can, in most cases, only be applied after pre-concentration and under special irradiation conditions. This report was prepared following a coordinated research project and a consultants meeting addressing the subject from different viewpoints. The experts involved suggested to discuss the issue according to the (1) application, hence, the concentration levels encountered, and (2) method applied for analysis. Each of the different fields of application needs special consideration for sample preparation, PGE pre-concentration, and determination. Additionally, each analytical method requires special attention regarding the sensitivity and sample type. Quality assurance/quality control aspects are considered towards the end of the report. It is intended to provide the reader of this publication with state-of-the-art information on the various aspects of PGE analysis and to advise which technique might be most suitable for a particular analytical problem related to platinum group elements. In particular, many case studies described in detail from the authors' laboratory experience might help to decide which way to go. As in many cases

  2. Rigid inclusions-Comparison between analytical and numerical methods

    International Nuclear Information System (INIS)

    Gomez Perez, R.; Melentijevic, S.

    2014-01-01

    This paper compares different analytical methods for analysis of rigid inclusions with finite element modeling. First of all, the load transfer in the distribution layer is analyzed for its different thicknesses and different inclusion grids to define the range between results obtained by analytical and numerical methods. The interaction between the soft soil and the inclusion in the estimation of settlements is studied as well. Considering different stiffness of the soft soil, settlements obtained analytical and numerically are compared. The influence of the soft soil modulus of elasticity on the neutral point depth was also performed by finite elements. This depth has a great importance for the definition of the total length of rigid inclusion. (Author)

  3. A multiple hollow fibre liquid-phase microextraction method for the determination of halogenated solvent residues in olive oil.

    Science.gov (United States)

    Manso, J; García-Barrera, T; Gómez-Ariza, J L; González, A G

    2014-02-01

    The present paper describes a method based on the extraction of analytes by multiple hollow fibre liquid-phase microextraction and detection by ion-trap mass spectrometry and electron capture detectors after gas chromatographic separation. The limits of detection are in the range of 0.13-0.67 μg kg(-1), five orders of magnitude lower than those reached with the European Commission Official method of analysis, with three orders of magnitude of linear range (from the quantification limits to 400 μg kg(-1) for all the analytes) and recoveries in fortified olive oils in the range of 78-104 %. The main advantages of the analytical method are the absence of sample carryover (due to the disposable nature of the membranes), high enrichment factors in the range of 79-488, high throughput and low cost. The repeatability of the analytical method ranged from 8 to 15 % for all the analytes, showing a good performance.

  4. Jet substructure with analytical methods

    Energy Technology Data Exchange (ETDEWEB)

    Dasgupta, Mrinal [University of Manchester, Consortium for Fundamental Physics, School of Physics and Astronomy, Manchester (United Kingdom); Fregoso, Alessandro; Powling, Alexander [University of Manchester, School of Physics and Astronomy, Manchester (United Kingdom); Marzani, Simone [Durham University, Institute for Particle Physics Phenomenology, Durham (United Kingdom)

    2013-11-15

    We consider the mass distribution of QCD jets after the application of jet-substructure methods, specifically the mass-drop tagger, pruning, trimming and their variants. In contrast to most current studies employing Monte Carlo methods, we carry out analytical calculations at the next-to-leading order level, which are sufficient to extract the dominant logarithmic behaviour for each technique, and compare our findings to exact fixed-order results. Our results should ultimately lead to a better understanding of these jet-substructure methods which in turn will influence the development of future substructure tools for LHC phenomenology. (orig.)

  5. Quadrupole coupling constants and isomeric Moessbauer shifts for halogen-containing gold, platinum, niobium, tantalum and antimony compounds

    International Nuclear Information System (INIS)

    Poleshchuk, O. K.; Branchadell, V.; Ritter, R. A.; Fateev, A. V.

    2008-01-01

    We have analyzed by means of Density functional theory calculations the nuclear quadrupole coupling constants of a range of gold, antimony, platinum, niobium and tantalum compounds. The geometrical parameters and halogen nuclear quadrupole coupling constants obtained by these calculations substantially corresponded to the data of microwave and nuclear quadrupole resonance spectroscopy. An analysis of the quality of the calculations that employ pseudo-potentials and all-electron basis sets for the halogen compounds was carried out. The zero order regular approximation (ZORA) method is shown to be a viable alternative for the calculation of halogen coupling constants in molecules. In addition, the ZORA model, in contrast to the pseudo-potential model, leads to realistic values of all metal nuclear quadrupole coupling constants. From Klopman's approach, it follows that the relationship between the electrostatic bonding and covalent depends on the nature of the central atom. The results on Moessbauer chemical shifts are also in a good agreement with the coordination number of the central atom.

  6. Quadrupole coupling constants and isomeric Moessbauer shifts for halogen-containing gold, platinum, niobium, tantalum and antimony compounds

    Energy Technology Data Exchange (ETDEWEB)

    Poleshchuk, O. K., E-mail: poleshch@tspu.edu.ru [Tomsk State Pedagogical University (Russian Federation); Branchadell, V. [Universitat Autonoma de Barcelona, Departament de Quimica (Spain); Ritter, R. A.; Fateev, A. V. [Tomsk State Pedagogical University (Russian Federation)

    2008-01-15

    We have analyzed by means of Density functional theory calculations the nuclear quadrupole coupling constants of a range of gold, antimony, platinum, niobium and tantalum compounds. The geometrical parameters and halogen nuclear quadrupole coupling constants obtained by these calculations substantially corresponded to the data of microwave and nuclear quadrupole resonance spectroscopy. An analysis of the quality of the calculations that employ pseudo-potentials and all-electron basis sets for the halogen compounds was carried out. The zero order regular approximation (ZORA) method is shown to be a viable alternative for the calculation of halogen coupling constants in molecules. In addition, the ZORA model, in contrast to the pseudo-potential model, leads to realistic values of all metal nuclear quadrupole coupling constants. From Klopman's approach, it follows that the relationship between the electrostatic bonding and covalent depends on the nature of the central atom. The results on Moessbauer chemical shifts are also in a good agreement with the coordination number of the central atom.

  7. Halogenation of Hydraulic Fracturing Additives in the Shale Well Parameter Space

    Science.gov (United States)

    Sumner, A. J.; Plata, D.

    2017-12-01

    Horizontal Drilling and Hydraulic fracturing (HDHF) involves the deep-well injection of a `fracking fluid' composed of diverse and numerous chemical additives designed to facilitate the release and collection of natural gas from shale plays. The potential impacts of HDHF operations on water resources and ecosystems are numerous, and analyses of flowback samples revealed organic compounds from both geogenic and anthropogenic sources. Furthermore, halogenated chemicals were also detected, and these compounds are rarely disclosed, suggesting the in situ halogenation of reactive additives. To test this transformation hypothesis, we designed and operated a novel high pressure and temperature reactor system to simulate the shale well parameter space and investigate the chemical reactivity of twelve commonly disclosed and functionally diverse HDHF additives. Early results revealed an unanticipated halogenation pathway of α-β unsaturated aldehyde, Cinnamaldehyde, in the presence of oxidant and concentrated brine. Ongoing experiments over a range of parameters informed a proposed mechanism, demonstrating the role of various shale-well specific parameters in enabling the demonstrated halogenation pathway. Ultimately, these results will inform a host of potentially unintended interactions of HDHF additives during the extreme conditions down-bore of a shale well during HDHF activities.

  8. Development of Halogen-free flame-retardant cable for nuclear power plant

    International Nuclear Information System (INIS)

    Ishii, Nobuhisa; Morii, Akira; Fujimura, Shunichi

    1992-01-01

    Conventional flame-retardant cables release a large volume of corrosive and toxic gases as well as smoke while combusted. Cables covered with halogen-free flame-retardant material, containing no halogen in it, have been developed to reduce generation of such gases and smoke, and have already been used in telecommunication service, subway and shipboard applications. However, for cables for nuclear power plant, covering materials should also have radiation resistance and other properties, including long-term physical stability. We have developed halogen-free flame-retardant cables for BWR nuclear power plant with sufficient flame retardancy radiation resistance and environmental resistance including steam-exposure resistance all of which are in accordance with Japanese specifications for BWR nuclear cables and have such characteristics as low corrosiveness, low toxicity and low smoke emission. (author)

  9. Development of halogen-free flame-retardant cable for nuclear power plant

    International Nuclear Information System (INIS)

    Ishii, Nobuhisa; Morii, Akira; Fujimura, Shunichi

    1991-01-01

    Conventional flame-retardant cables release a large amount of corrosive and toxic gases and also smoke during combustion on fire. Cables covered with halogen-free flame-retardant material, containing no halogen in it, have been developed to reduce generation of such gases and smoke, and already used in telecommunication plant, subway and shipboard applications. In the case of nuclear power plant application, cable covering materials should also have radiation resistance and other properties including long-term physical stability. We have developed halogen-free flame-retardant cables for nuclear power plant with sufficient flame retardancy, radiation resistance, and environmental resistance including steam-exposure resistance, all of which are in accordance with Japanese specifications for nuclear cables, and with characteristics as low corrosiveness, low toxicity, and low smoke evolution. (author)

  10. Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error.

    Science.gov (United States)

    Otero-de-la-Roza, A; Johnson, Erin R; DiLabio, Gino A

    2014-12-09

    Halogen bonds are formed when a Lewis base interacts with a halogen atom in a different molecule, which acts as an electron acceptor. Due to its charge transfer component, halogen bonding is difficult to model using many common density-functional approximations because they spuriously overstabilize halogen-bonded dimers. It has been suggested that dispersion-corrected density functionals are inadequate to describe halogen bonding. In this work, we show that the exchange-hole dipole moment (XDM) dispersion correction coupled with functionals that minimize delocalization error (for instance, BH&HLYP, but also other half-and-half functionals) accurately model halogen-bonded interactions, with average errors similar to other noncovalent dimers with less charge-transfer effects. The performance of XDM is evaluated for three previously proposed benchmarks (XB18 and XB51 by Kozuch and Martin, and the set proposed by Bauzá et al.) spanning a range of binding energies up to ∼50 kcal/mol. The good performance of BH&HLYP-XDM is comparable to M06-2X, and extends to the "extreme" cases in the Bauzá set. This set contains anionic electron donors where charge transfer occurs even at infinite separation, as well as other charge transfer dimers belonging to the pnictogen and chalcogen bonding classes. We also show that functional delocalization error results in an overly delocalized electron density and exact-exchange hole. We propose intermolecular Bader delocalization indices as an indicator of both the donor-acceptor character of an intermolecular interaction and the delocalization error coming from the underlying functional.

  11. Crystallochemical analysis of rare-earth halogen-containing π-complexes

    International Nuclear Information System (INIS)

    Blatova, O.A.; Blatov, V.A.; Serezhkin, V.N.

    2001-01-01

    Dependence of the size of Ln atom action in coordination polyhedrons LnC n X m (X = F, Cl, Br) on its nature, coordination number, oxidation state and number of Ln-X bonds, was studied using 96 halogen-containing π-complexes of rare earth and yttrium (Ln) by way of example. A method of estimating ligand sizes in coordination sphere using the Voronoi-Dirichlet molecular polyhedrons was suggested. Influence of the ligands sizes on stability of π-complexes and presence of specific interactions in their structure was analyzed [ru

  12. Structure-Energy Relationships of Halogen Bonds in Proteins.

    Science.gov (United States)

    Scholfield, Matthew R; Ford, Melissa Coates; Carlsson, Anna-Carin C; Butta, Hawera; Mehl, Ryan A; Ho, P Shing

    2017-06-06

    The structures and stabilities of proteins are defined by a series of weak noncovalent electrostatic, van der Waals, and hydrogen bond (HB) interactions. In this study, we have designed and engineered halogen bonds (XBs) site-specifically to study their structure-energy relationship in a model protein, T4 lysozyme. The evidence for XBs is the displacement of the aromatic side chain toward an oxygen acceptor, at distances that are equal to or less than the sums of their respective van der Waals radii, when the hydroxyl substituent of the wild-type tyrosine is replaced by a halogen. In addition, thermal melting studies show that the iodine XB rescues the stabilization energy from an otherwise destabilizing substitution (at an equivalent noninteracting site), indicating that the interaction is also present in solution. Quantum chemical calculations show that the XB complements an HB at this site and that solvent structure must also be considered in trying to design molecular interactions such as XBs into biological systems. A bromine substitution also shows displacement of the side chain, but the distances and geometries do not indicate formation of an XB. Thus, we have dissected the contributions from various noncovalent interactions of halogens introduced into proteins, to drive the application of XBs, particularly in biomolecular design.

  13. Rational design of organic semiconductors for texture control and self-patterning on halogenated surfaces

    KAUST Repository

    Ward, Jeremy W.; Li, Ruipeng; Obaid, Abdulmalik; Payne, Marcia M.; Smilgies, Detlef Matthias; Anthony, John Edward; Amassian, Aram; Jurchescu, Oana D.

    2014-01-01

    new materials. Here, the influence of the interactions at the interface between a halogenated organic semiconductor (OSC) thin film and a halogenated self-assembled monolayer on the formation of the crystalline texture directly affecting

  14. Analytical N beam position monitor method

    Directory of Open Access Journals (Sweden)

    A. Wegscheider

    2017-11-01

    Full Text Available Measurement and correction of focusing errors is of great importance for performance and machine protection of circular accelerators. Furthermore LHC needs to provide equal luminosities to the experiments ATLAS and CMS. High demands are also set on the speed of the optics commissioning, as the foreseen operation with β^{*}-leveling on luminosity will require many operational optics. A fast measurement of the β-function around a storage ring is usually done by using the measured phase advance between three consecutive beam position monitors (BPMs. A recent extension of this established technique, called the N-BPM method, was successfully applied for optics measurements at CERN, ALBA, and ESRF. We present here an improved algorithm that uses analytical calculations for both random and systematic errors and takes into account the presence of quadrupole, sextupole, and BPM misalignments, in addition to quadrupolar field errors. This new scheme, called the analytical N-BPM method, is much faster, further improves the measurement accuracy, and is applicable to very pushed beam optics where the existing numerical N-BPM method tends to fail.

  15. Analytical N beam position monitor method

    Science.gov (United States)

    Wegscheider, A.; Langner, A.; Tomás, R.; Franchi, A.

    2017-11-01

    Measurement and correction of focusing errors is of great importance for performance and machine protection of circular accelerators. Furthermore LHC needs to provide equal luminosities to the experiments ATLAS and CMS. High demands are also set on the speed of the optics commissioning, as the foreseen operation with β*-leveling on luminosity will require many operational optics. A fast measurement of the β -function around a storage ring is usually done by using the measured phase advance between three consecutive beam position monitors (BPMs). A recent extension of this established technique, called the N-BPM method, was successfully applied for optics measurements at CERN, ALBA, and ESRF. We present here an improved algorithm that uses analytical calculations for both random and systematic errors and takes into account the presence of quadrupole, sextupole, and BPM misalignments, in addition to quadrupolar field errors. This new scheme, called the analytical N-BPM method, is much faster, further improves the measurement accuracy, and is applicable to very pushed beam optics where the existing numerical N-BPM method tends to fail.

  16. Systems and Methods for Composable Analytics

    Science.gov (United States)

    2014-04-29

    simplistic module that performs a mathematical operation on two numbers. The most important method is the Execute() method. This will get called when it is...addition, an input control is also specified in the example below. In this example, the mathematical operator can only be chosen from a preconfigured...approaches. Some of the industries that could benefit from Composable Analytics include pharmaceuticals, health care, insurance, actuaries , and

  17. 7 CFR 93.13 - Analytical methods.

    Science.gov (United States)

    2010-01-01

    ... No. 1, USDA, Agricultural Marketing Service, Science and Technology, 3521 South Agriculture Building... 7 Agriculture 3 2010-01-01 2010-01-01 false Analytical methods. 93.13 Section 93.13 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Standards...

  18. Secondary waste minimization in analytical methods

    International Nuclear Information System (INIS)

    Green, D.W.; Smith, L.L.; Crain, J.S.; Boparai, A.S.; Kiely, J.T.; Yaeger, J.S.; Schilling, J.B.

    1995-01-01

    The characterization phase of site remediation is an important and costly part of the process. Because toxic solvents and other hazardous materials are used in common analytical methods, characterization is also a source of new waste, including mixed waste. Alternative analytical methods can reduce the volume or form of hazardous waste produced either in the sample preparation step or in the measurement step. The authors are examining alternative methods in the areas of inorganic, radiological, and organic analysis. For determining inorganic constituents, alternative methods were studied for sample introduction into inductively coupled plasma spectrometers. Figures of merit for the alternative methods, as well as their associated waste volumes, were compared with the conventional approaches. In the radiological area, the authors are comparing conventional methods for gross α/β measurements of soil samples to an alternative method that uses high-pressure microwave dissolution. For determination of organic constituents, microwave-assisted extraction was studied for RCRA regulated semivolatile organics in a variety of solid matrices, including spiked samples in blank soil; polynuclear aromatic hydrocarbons in soils, sludges, and sediments; and semivolatile organics in soil. Extraction efficiencies were determined under varying conditions of time, temperature, microwave power, moisture content, and extraction solvent. Solvent usage was cut from the 300 mL used in conventional extraction methods to about 30 mL. Extraction results varied from one matrix to another. In most cases, the microwave-assisted extraction technique was as efficient as the more common Soxhlet or sonication extraction techniques

  19. Radiation-induced DNA damage in halogenated pyrimidine incorporated cells and its correlation with radiosensitivity

    International Nuclear Information System (INIS)

    Watanabe, R.; Nikjoo, H.

    2003-01-01

    Cells with DNA containing 5-halogenated pyrimidines in place of thymidine show significant reductions of slope (Do) and shoulder (Dq) of their radiation survival curves. Similar radiosensitization has also been observed in the yield of DNA strand breaks. The purpose of this study is to obtain an insight into the mechanism of cell lethality by examining the relationship between the spectrum of DNA damage and the cell survival. In this study we estimated the enhancement of strand breaks due to incorporation of halogenated pyrimidine, the complexity of DNA damage and the probability of the initial DNA damage leading to cell inactivation. Monte Carlo track structure methods were used to model and simulate the induction of strand breakage by X-rays. The increase of DNA strand break was estimated by assuming the excess strand break was caused by the highly reactive uracil radicals at the halouracil substituted sites. The assumption of the enhancement mechanism of strand breaks was examined and verified by comparison with experimental data for induction of SSB and DSB. The calculated DNA damage spectrum shows the increase in complexity of strand breaks is due to incorporation of halogenated pyrimidines. The increase in the yield of DSB and cell lethality show similar trend at various degrees of halogenated pyrimidine substitution. We asked the question whether this agreement supports the hypothesis that DSB is responsible for cell lethality? The estimated number of lethal damage from the cell survival using a linear-quadratic model is much less than the initial yield of DSB. This work examines the correlation of cell lethality as a function of frequencies of complex form of double strand breaks

  20. Selective Nitrate Recognition by a Halogen-Bonding Four-Station [3]Rotaxane Molecular Shuttle.

    Science.gov (United States)

    Barendt, Timothy A; Docker, Andrew; Marques, Igor; Félix, Vítor; Beer, Paul D

    2016-09-05

    The synthesis of the first halogen bonding [3]rotaxane host system containing a bis-iodo triazolium-bis-naphthalene diimide four station axle component is reported. Proton NMR anion binding titration experiments revealed the halogen bonding rotaxane is selective for nitrate over the more basic acetate, hydrogen carbonate and dihydrogen phosphate oxoanions and chloride, and exhibits enhanced recognition of anions relative to a hydrogen bonding analogue. This elaborate interlocked anion receptor functions via a novel dynamic pincer mechanism where upon nitrate anion binding, both macrocycles shuttle from the naphthalene diimide stations at the periphery of the axle to the central halogen bonding iodo-triazolium station anion recognition sites to form a unique 1:1 stoichiometric nitrate anion-rotaxane sandwich complex. Molecular dynamics simulations carried out on the nitrate and chloride halogen bonding [3]rotaxane complexes corroborate the (1) H NMR anion binding results. © 2016 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  1. A halogen-free synthesis of gold nanoparticles using gold(III) oxide

    International Nuclear Information System (INIS)

    Sashuk, Volodymyr; Rogaczewski, Konrad

    2016-01-01

    Gold nanoparticles are one of the most used nanomaterials. They are usually synthesized by the reduction of gold(III) chloride. However, the presence of halide ions in the reaction mixture is not always welcome. In some cases, these ions have detrimental influence on the morphology and structure of resulting nanoparticles. Here, we present a simple and halogen-free procedure to prepare gold nanoparticles by reduction of gold(III) oxide in neat oleylamine. The method provides the particles with an average size below 10 nm and dispersity of tens of percent. The process of nanoparticle formation was monitored using UV–Vis spectroscopy. The structure and chemical composition of the nanoparticles was determined by SEM, XPS and EDX. We also proposed the mechanism of reduction of gold(III) oxide based on MS, IR and NMR data. Importantly, the synthetic protocol is general and applicable for the preparation of other coinage metal nanoparticles from the corresponding metal oxides. For instance, we demonstrated that the absence of halogen enables efficient alloying of metals when preparing gold–silver bimetallic nanoparticles.

  2. Analytical method for solving radioactive transformations

    International Nuclear Information System (INIS)

    Vudakin, Z.

    1999-01-01

    Analytical method for solving radioactive transformations is presented in this paper. High accuracy series expansion of the depletion function and nonsingular Bateman coefficients are used to overcome numerical difficulties when applying well-known Bateman solution of a simple radioactive decay. Generality and simplicity of the method are found to be useful in evaluating nuclide chains with one hundred or more nuclides in the chain. Method enables evaluation of complete chain, without elimination of short-lives nuclides. It is efficient and accurate

  3. Singlet oxygen production by combining erythrosine and halogen light for photodynamic inactivation of Streptococcus mutans.

    Science.gov (United States)

    Fracalossi, Camila; Nagata, Juliana Yuri; Pellosi, Diogo Silva; Terada, Raquel Sano Suga; Hioka, Noboru; Baesso, Mauro Luciano; Sato, Francielle; Rosalen, Pedro Luiz; Caetano, Wilker; Fujimaki, Mitsue

    2016-09-01

    Photodynamic inactivation of microorganisms is based on a photosensitizing substance which, in the presence of light and molecular oxygen, produces singlet oxygen, a toxic agent to microorganisms and tumor cells. This study aimed to evaluate singlet oxygen quantum yield of erythrosine solutions illuminated with a halogen light source in comparison to a LED array (control), and the photodynamic effect of erythrosine dye in association with the halogen light source on Streptococcus mutans. Singlet oxygen quantum yield of erythrosine solutions was quantified using uric acid as a chemical-probe in an aqueous solution. The in vitro effect of the photodynamic antimicrobial activity of erythrosine in association with the halogen photopolimerizing light on Streptococcus mutans (UA 159) was assessed during one minute. Bacterial cultures treated with erythrosine alone served as negative control. Singlet oxygen with 24% and 2.8% degradation of uric acid in one minute and a quantum yield of 0.59 and 0.63 was obtained for the erythrosine samples illuminated with the halogen light and the LED array, respectively. The bacterial cultures with erythrosine illuminated with the halogen light presented a decreased number of CFU mL(-1) in comparison with the negative control, with minimal inhibitory concentrations between 0.312 and 0.156mgmL(-1). The photodynamic response of erythrosine induced by the halogen light was capable of killing S. mutans. Clinical trials should be conducted to better ascertain the use of erythrosine in association with halogen light source for the treatment of dental caries. Copyright © 2016 Elsevier B.V. All rights reserved.

  4. A New Method to Study Analytic Inequalities

    Directory of Open Access Journals (Sweden)

    Xiao-Ming Zhang

    2010-01-01

    Full Text Available We present a new method to study analytic inequalities involving n variables. Regarding its applications, we proved some well-known inequalities and improved Carleman's inequality.

  5. On the ultrafast charge migration and subsequent charge directed reactivity in Cl⋯N halogen-bonded clusters following vertical ionization

    International Nuclear Information System (INIS)

    Chandra, Sankhabrata; Bhattacharya, Atanu; Periyasamy, Ganga

    2015-01-01

    In this article, we have presented ultrafast charge transfer dynamics through halogen bonds following vertical ionization of representative halogen bonded clusters. Subsequent hole directed reactivity of the radical cations of halogen bonded clusters is also discussed. Furthermore, we have examined effect of the halogen bond strength on the electron-electron correlation- and relaxation-driven charge migration in halogen bonded complexes. For this study, we have selected A-Cl (A represents F, OH, CN, NH 2 , CF 3 , and COOH substituents) molecules paired with NH 3 (referred as ACl:NH 3 complex): these complexes exhibit halogen bonds. To the best of our knowledge, this is the first report on purely electron correlation- and relaxation-driven ultrafast (attosecond) charge migration dynamics through halogen bonds. Both density functional theory and complete active space self-consistent field theory with 6-31 + G(d, p) basis set are employed for this work. Upon vertical ionization of NCCl⋯NH 3 complex, the hole is predicted to migrate from the NH 3 -end to the ClCN-end of the NCCl⋯NH 3 complex in approximately 0.5 fs on the D 0 cationic surface. This hole migration leads to structural rearrangement of the halogen bonded complex, yielding hydrogen bonding interaction stronger than the halogen bonding interaction on the same cationic surface. Other halogen bonded complexes, such as H 2 NCl:NH 3 , F 3 CCl:NH 3 , and HOOCCl:NH 3 , exhibit similar charge migration following vertical ionization. On the contrary, FCl:NH 3 and HOCl:NH 3 complexes do not exhibit any charge migration following vertical ionization to the D 0 cation state, pointing to interesting halogen bond strength-dependent charge migration

  6. First principles study of halogens adsorption on intermetallic surfaces

    International Nuclear Information System (INIS)

    Zhu, Quanxi; Wang, Shao-qing

    2016-01-01

    Graphical abstract: - Highlights: • The linear relation between adsorbates induced work function change and dipole moment change also exists for intermetallic surfaces. • It is just a common linear relationship rather than a directly proportion. • A new weight parameter β is proposed to describe different factors effect on work function shift. - Abstract: Halides are often present at electrochemical environment, they can directly influence the electrode potential or zero charge potential through the induced work-function change. In this work, we focused in particular on the halogen-induced work function change as a function of the coverage of fluorine, chlorine, bromine and iodine on Al_2Au and Al_2Pt (110) surfaces. Results show that the real relation between work function change and dipole moment change for halogens adsorption on intermetallic surfaces is just a common linear relationship rather than a directly proportion. Besides, the different slopes between fitted lines and the theoretical slope employed in pure metal surfaces demonstrating that the halogens adsorption on intermetallic surfaces are more complicated. We also present a weight parameter β to describe different factors effect on work function shift and finally qualify which factor dominates the shift direction.

  7. Standard test methods for chemical, mass spectrometric, spectrochemical, nuclear, and radiochemical analysis of nuclear-grade uranyl nitrate solutions

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    1999-01-01

    1.1 These test methods cover procedures for the chemical, mass spectrometric, spectrochemical, nuclear, and radiochemical analysis of nuclear-grade uranyl nitrate solution to determine compliance with specifications. 1.2 The analytical procedures appear in the following order: Sections Determination of Uranium 7 Specific Gravity by Pycnometry 15-20 Free Acid by Oxalate Complexation 21-27 Determination of Thorium 28 Determination of Chromium 29 Determination of Molybdenum 30 Halogens Separation by Steam Distillation 31-35 Fluoride by Specific Ion Electrode 36-42 Halogen Distillate Analysis: Chloride, Bromide, and Iodide by Amperometric Microtitrimetry 43 Determination of Chloride and Bromide 44 Determination of Sulfur by X-Ray Fluorescence 45 Sulfate Sulfur by (Photometric) Turbidimetry 46 Phosphorus by the Molybdenum Blue (Photometric) Method 54-61 Silicon by the Molybdenum Blue (Photometric) Method 62-69 Carbon by Persulfate Oxidation-Acid Titrimetry 70 Conversion to U3O8 71-74 Boron by ...

  8. Isostructurality and non-isostructurality in the series of halogenated organic crystal substances. The structure of Hal-aggregates

    International Nuclear Information System (INIS)

    Grineva, O.V.; Zorkij, P.M.

    2001-01-01

    Local characteristics and the type of intermolecular Hal-aggregates (ensembles of contacting halogen atoms of adjacent molecules) present in chemically similar halogenated crystal substances, differing only in the nature of Hal atoms, are compared. 23 series of halogenated hydrocarbons, including 57 crystal structures were considered. A clearly pronounced specificity of Hal-aggregates for compounds with a low and intermediate content of halogen was revealed. It was found that, as a rule, coordination number of Hal atom by Hal adjacent atoms increases in the series F-Cl-Br-I [ru

  9. Halogens in pore water of peat bogs – the role of peat decomposition and dissolved organic matter

    Directory of Open Access Journals (Sweden)

    H. Biester

    2006-01-01

    Full Text Available Halogens are strongly enriched in peat and peatlands and such they are one of their largest active terrestrial reservoir. The enrichment of halogens in peat is mainly attributed to the formation of organohalogens and climatically controlled humification processes. However, little is known about release of halogens from the peat substrate and the distribution of halogens in the peat pore water. In this study we have investigated the distribution of chlorine, bromine and iodine in pore water of three pristine peat bogs located in the Magellanic Moorlands, southern Chile. Peat pore waters were collected using a sipping technique, which allows in situ sampling down to a depth greater than 6m. Halogens and halogen species in pore water were determined by ion-chromatography (IC (chlorine and IC-ICP-MS (bromine and iodine. Results show that halogen concentrations in pore water are 15–30 times higher than in rainwater. Mean concentrations of chlorine, bromine and iodine in pore water were 7–15 mg l−1, 56–123 μg l−1, and 10–20 μg l−1, which correspond to mean proportions of 10–15%, 1–2.3% and 0.5–2.2% of total concentrations in peat, respectively. Organobromine and organoiodine were the predominant species in pore waters, whereas chlorine in pore water was mostly chloride. Advection and diffusion of halogens were found to be generally low and halogen concentrations appear to reflect release from the peat substrate. Release of bromine and iodine from peat depend on the degree of peat degradation, whereas this relationship is weak for chlorine. Relatively higher release of bromine and iodine was observed in less degraded peat sections, where the release of dissolved organic carbon (DOC was also the most intensive. It has been concluded that the release of halogenated dissolved organic matter (DOM is the predominant mechanism of iodine and bromine release from peat.

  10. Decision analytic methods in RODOS

    International Nuclear Information System (INIS)

    Borzenko, V.; French, S.

    1996-01-01

    In the event of a nuclear accident, RODOS seeks to provide decision support at all levels ranging from the largely descriptive to providing a detailed evaluation of the benefits and disadvantages of various countermeasure strategies and ranking them according to the societal preferences as perceived by the decision makers. To achieve this, it must draw upon several decision analytic methods and bring them together in a coherent manner so that the guidance offered to decision makers is consistent from one stage of an accident to the next. The methods used draw upon multi-attribute value and utility theories

  11. On the ultrafast charge migration and subsequent charge directed reactivity in Cl⋯N halogen-bonded clusters following vertical ionization

    Energy Technology Data Exchange (ETDEWEB)

    Chandra, Sankhabrata; Bhattacharya, Atanu, E-mail: atanub@ipc.iisc.ernet.in [Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore (India); Periyasamy, Ganga [Department of Chemistry, Central College Campus, Bangalore University, Bangalore (India)

    2015-06-28

    In this article, we have presented ultrafast charge transfer dynamics through halogen bonds following vertical ionization of representative halogen bonded clusters. Subsequent hole directed reactivity of the radical cations of halogen bonded clusters is also discussed. Furthermore, we have examined effect of the halogen bond strength on the electron-electron correlation- and relaxation-driven charge migration in halogen bonded complexes. For this study, we have selected A-Cl (A represents F, OH, CN, NH{sub 2}, CF{sub 3}, and COOH substituents) molecules paired with NH{sub 3} (referred as ACl:NH{sub 3} complex): these complexes exhibit halogen bonds. To the best of our knowledge, this is the first report on purely electron correlation- and relaxation-driven ultrafast (attosecond) charge migration dynamics through halogen bonds. Both density functional theory and complete active space self-consistent field theory with 6-31 + G(d, p) basis set are employed for this work. Upon vertical ionization of NCCl⋯NH{sub 3} complex, the hole is predicted to migrate from the NH{sub 3}-end to the ClCN-end of the NCCl⋯NH{sub 3} complex in approximately 0.5 fs on the D{sub 0} cationic surface. This hole migration leads to structural rearrangement of the halogen bonded complex, yielding hydrogen bonding interaction stronger than the halogen bonding interaction on the same cationic surface. Other halogen bonded complexes, such as H{sub 2}NCl:NH{sub 3}, F{sub 3}CCl:NH{sub 3}, and HOOCCl:NH{sub 3}, exhibit similar charge migration following vertical ionization. On the contrary, FCl:NH{sub 3} and HOCl:NH{sub 3} complexes do not exhibit any charge migration following vertical ionization to the D{sub 0} cation state, pointing to interesting halogen bond strength-dependent charge migration.

  12. Reconciliation of Halogen-Induced Ozone Loss with the Total-Column Ozone Record

    Science.gov (United States)

    Shepherd, T. G.; Plummer, D. A.; Scinocca, J. F.; Hegglin, M. I.; Fioletov, V. E.; Reader, M. C.; Remsberg, E.; von Clarmann, T.; Wang, H. J.

    2014-01-01

    The observed depletion of the ozone layer from the 1980s onwards is attributed to halogen source gases emitted by human activities. However, the precision of this attribution is complicated by year-to-year variations in meteorology, that is, dynamical variability, and by changes in tropospheric ozone concentrations. As such, key aspects of the total-column ozone record, which combines changes in both tropospheric and stratospheric ozone, remain unexplained, such as the apparent absence of a decline in total-column ozone levels before 1980, and of any long-term decline in total-column ozone levels in the tropics. Here we use a chemistry-climate model to estimate changes in halogen-induced ozone loss between 1960 and 2010; the model is constrained by observed meteorology to remove the eects of dynamical variability, and driven by emissions of tropospheric ozone precursors to separate out changes in tropospheric ozone. We show that halogen-induced ozone loss closely followed stratospheric halogen loading over the studied period. Pronounced enhancements in ozone loss were apparent in both hemispheres following the volcanic eruptions of El Chichon and, in particular, Mount Pinatubo, which significantly enhanced stratospheric aerosol loads. We further show that approximately 40% of the long-term non-volcanic ozone loss occurred before 1980, and that long-term ozone loss also occurred in the tropical stratosphere. Finally, we show that halogeninduced ozone loss has declined by over 10% since stratospheric halogen loading peaked in the late 1990s, indicating that the recovery of the ozone layer is well underway.

  13. Quantifying the measurement uncertainty of results from environmental analytical methods.

    Science.gov (United States)

    Moser, J; Wegscheider, W; Sperka-Gottlieb, C

    2001-07-01

    The Eurachem-CITAC Guide Quantifying Uncertainty in Analytical Measurement was put into practice in a public laboratory devoted to environmental analytical measurements. In doing so due regard was given to the provisions of ISO 17025 and an attempt was made to base the entire estimation of measurement uncertainty on available data from the literature or from previously performed validation studies. Most environmental analytical procedures laid down in national or international standards are the result of cooperative efforts and put into effect as part of a compromise between all parties involved, public and private, that also encompasses environmental standards and statutory limits. Central to many procedures is the focus on the measurement of environmental effects rather than on individual chemical species. In this situation it is particularly important to understand the measurement process well enough to produce a realistic uncertainty statement. Environmental analytical methods will be examined as far as necessary, but reference will also be made to analytical methods in general and to physical measurement methods where appropriate. This paper describes ways and means of quantifying uncertainty for frequently practised methods of environmental analysis. It will be shown that operationally defined measurands are no obstacle to the estimation process as described in the Eurachem/CITAC Guide if it is accepted that the dominating component of uncertainty comes from the actual practice of the method as a reproducibility standard deviation.

  14. Ion yields in UV-MALDI mass spectrometry as a function of excitation laser wavelength and optical and physico-chemical properties of classical and halogen-substituted MALDI matrixes.

    Science.gov (United States)

    Soltwisch, Jens; Jaskolla, Thorsten W; Hillenkamp, Franz; Karas, Michael; Dreisewerd, Klaus

    2012-08-07

    The laser wavelength constitutes a key parameter in ultraviolet-matrix-assisted laser desorption ionization-mass spectrometry (UV-MALDI-MS). Optimal analytical results are only achieved at laser wavelengths that correspond to a high optical absorption of the matrix. In the presented work, the wavelength dependence and the contribution of matrix proton affinity to the MALDI process were investigated. A tunable dye laser was used to examine the wavelength range between 280 and 355 nm. The peptide and matrix ion signals recorded as a function of these irradiation parameters are displayed in the form of heat maps, a data representation that furnishes multidimensional data interpretation. Matrixes with a range of proton affinities from 809 to 866 kJ/mol were investigated. Among those selected are the standard matrixes 2,5-dihydroxybenzoic acid (DHB) and α-cyano-4-hydroxycinnamic acid (HCCA) as well as five halogen-substituted cinnamic acid derivatives, including the recently introduced 4-chloro-α-cyanocinnamic acid (ClCCA) and α-cyano-2,4-difluorocinnamic acid (DiFCCA) matrixes. With the exception of DHB, the highest analyte ion signals were obtained toward the red side of the peak optical absorption in the solid state. A stronger decline of the molecular analyte ion signals generated from the matrixes was consistently observed at the low wavelength side of the peak absorption. This effect is mainly the result of increased fragmentation of both analyte and matrix ions. Optimal use of multiply halogenated matrixes requires adjustment of the excitation wavelength to values below that of the standard MALDI lasers emitting at 355 (Nd:YAG) or 337 nm (N(2) laser). The combined data provide new insights into the UV-MALDI desorption/ionization processes and indicate ways to improve the analytical sensitivity.

  15. Impact of bromide on halogen incorporation into organic moieties in chlorinated drinking water treatment and distribution systems.

    Science.gov (United States)

    Tan, J; Allard, S; Gruchlik, Y; McDonald, S; Joll, C A; Heitz, A

    2016-01-15

    The impact of elevated bromide concentrations (399 to 750 μg/L) on the formation of halogenated disinfection by-products (DBPs), namely trihalomethanes, haloacetic acids, haloacetonitriles, and adsorbable organic halogen (AOX), in two drinking water systems was investigated. Bromine was the main halogen incorporated into all of the DBP classes and into organic carbon, even though chlorine was present in large excess to maintain a disinfectant residual. Due to the higher reactivity of bromine compared to chlorine, brominated DBPs were rapidly formed, followed by a slower increase in chlorinated DBPs. Higher bromine substitution and incorporation factors for individual DBP classes were observed for the chlorinated water from the groundwater source (lower concentration of dissolved organic carbon (DOC)), which contained a higher concentration of bromide, than for the surface water source (higher DOC). The molar distribution of adsorbable organic bromine to chlorine (AOBr/AOCl) for AOX in the groundwater distribution system was 1.5:1 and almost 1:1 for the surface water system. The measured (regulated) DBPs only accounted for 16 to 33% of the total organic halogen, demonstrating that AOX measurements are essential to provide a full understanding of the formation of halogenated DBPs in drinking waters. In addition, the study demonstrated that a significant proportion (up to 94%) of the bromide in source waters can be converted AOBr. An evaluation of AOBr and AOCl through a second groundwater treatment plant that uses conventional treatment processes for DOC removal produced 70% of AOX as AOBr, with 69% of the initial source water bromide converted to AOBr. Exposure to organobromine compounds is suspected to result in greater adverse health consequences than their chlorinated analogues. Therefore, this study highlights the need for improved methods to selectively reduce the bromide content in source waters. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Performance of local correlation methods for halogen bonding: The case of Br{sub 2}–(H{sub 2}O){sub n},n = 4,5 clusters and Br{sub 2}@5{sup 12}6{sup 2} clathrate cage

    Energy Technology Data Exchange (ETDEWEB)

    Batista-Romero, Fidel A.; Bernal-Uruchurtu, Margarita I.; Hernández-Lamoneda, Ramón, E-mail: ramon@uaem.mx [Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos 62209 (Mexico); Pajón-Suárez, Pedro [Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Habana 6163 (Cuba)

    2015-09-07

    The performance of local correlation methods is examined for the interactions present in clusters of bromine with water where the combined effect of hydrogen bonding (HB), halogen bonding (XB), and hydrogen-halogen (HX) interactions lead to many interesting properties. Local methods reproduce all the subtleties involved such as many-body effects and dispersion contributions provided that specific methodological steps are followed. Additionally, they predict optimized geometries that are nearly free of basis set superposition error that lead to improved estimates of spectroscopic properties. Taking advantage of the local correlation energy partitioning scheme, we compare the different interaction environments present in small clusters and those inside the 5{sup 12}6{sup 2} clathrate cage. This analysis allows a clear identification of the reasons supporting the use of local methods for large systems where non-covalent interactions play a key role.

  17. Iron Mineral Catalyzed C-H Activation As a Potential Pathway for Halogenation Processes

    Science.gov (United States)

    Tubbesing, C.; Schoeler, H. F.; Benzing, K.; Krause, T.; Lippe, S.; Rudloff, M.

    2014-12-01

    Due to increasing drinking water demand of mankind and an expected climate change the impact of salt lakes and salt deserts will increase within the next decades. Furthermore, a rising sea level influences coastal areas like salt marshes and abets processes which will lead to elevated organohalogen formation. An additional increase of the global warming potential, of particle formation and stratospheric ozone depletion is expected. Understanding these multifaceted processes is essential for mankind to be prepared for these alterations of the atmosphere. For example, Keppler et al. (2000) described the production of volatile halogenated organic compounds via oxidation of organic matter driven by ferric iron. However, the formation of long-chained alkyl halides in salt lakes is yet undisclosed. Despite the relative "inertness" of alkanes a direct halogenation of these compounds might be envisaged. In 2005 Vaillancourt et al. discovered a nonheme iron enzyme which is able to halogenate organic compounds via generating the high valent ferryl cation as reaction center. Based on various publications about C-H activation (Bergman, 2007) we postulate a halogenation process in which an iron containing minerals catalyse the C-H bond cleavage of organic compounds in soils. The generated organic radicals are highly reactive towards halides connected to the iron complex. We suggest that next to diagenetically altered iron containing enzymes, minerals such as oxides, hydroxides and sulfides are involved in abiotic halogenation processes. We applied the amino acid methionine as organic model compound and soluble iron species as reactants. All samples were incubated in aqueous phases containing various NaCl concentrations. As a result various halogenated ethanes and ethenes were identified as reaction products. References Bergman, R. G. (2007) Nature, 446(7134) 391-393 Keppler, F., et al. (2000) Nature, 403(6767) 298-301 Vaillancourt, F. H., et al. (2005) Nature, 436(7054) 1191-1194

  18. Development of halogen-free, heat-resistant, low-voltage wire for automotive use

    International Nuclear Information System (INIS)

    Ueno, Keiji; Suzuki, Sizuo; Takahagi, Masatoshi; Uda, Ikujiro

    1995-01-01

    The environmental load of our motorized society is of major concern, and includes considerations of recycling of automotive parts as the industrial wastes. The total average length of AV, AVX (electrical wire insulated with PVC, cross-linked PVC), and AEX (electrical wire insulated with cross-linked polyolefin) wires required for the harnesses in modern automobiles is approximately 2,000-3,000 meters per unit. However these electrical wires contain a large amount of halogen, which can generate the smoke and corrosive gas. In response to this problem the authors have developed the electron beam irradiated halogen-free, heat-resistant, low-voltage electrical wire which does not contain any halogen based polymer or flame retardants. The developed wire features the reliability equivalent to AEX wire with minimum environmental load. (Author)

  19. Teaching Analytical Method Transfer through Developing and Validating Then Transferring Dissolution Testing Methods for Pharmaceuticals

    Science.gov (United States)

    Kimaru, Irene; Koether, Marina; Chichester, Kimberly; Eaton, Lafayette

    2017-01-01

    Analytical method transfer (AMT) and dissolution testing are important topics required in industry that should be taught in analytical chemistry courses. Undergraduate students in senior level analytical chemistry laboratory courses at Kennesaw State University (KSU) and St. John Fisher College (SJFC) participated in development, validation, and…

  20. A new non-vital tooth bleaching method using titanium dioxide and 3.5% hydrogen peroxide with a 405-nm diode laser or a halogen lamp

    International Nuclear Information System (INIS)

    Suemori, T; Kato, J; Nakazawa, T; Akashi, G; Hirai, Y

    2008-01-01

    To establish a safer and more effective bleaching method for discolored pulpless teeth, we examined bleaching from the pulpal dentin side using a 3.5% hydrogen peroxide solution containing titanium dioxide. The twenty bovine blood-stained discolored enamel-dentin plates of 1.0 mm enamel thickness and 2.0 mm dentin thickness were used. The bleaching agent was applied to the dentin side that was then irradiated with a 405-nm diode laser (800 mW/cm 2 ) or a halogen lamp (720 mW/cm 2 ) for 15 minutes. The bleaching effect was assessed by spectrophotometric measurement of the color of the specimens from the dentin and enamel side for every 5 minutes, and then dentin or enamel surface was examined with a scanning electron microscope. The 3.5% hydrogen peroxide solution containing titanium dioxide proved to have a strong bleaching effect. The color difference after laser irradiation was higher than that after halogen lamp irradiation, however, there was no significant difference between them. No changes in the enamel surface morphology were found and open dentinal tubules with no smear layer were clearly observed at the pulpal dentin surface in both groups

  1. Recent developments in analytical detection methods for radiation processed foods

    International Nuclear Information System (INIS)

    Wu Jilan

    1993-01-01

    A short summary of the programmes of 'ADMIT' (FAO/IAEA) and the developments in analytical detection methods for radiation processed foods has been given. It is suggested that for promoting the commercialization of radiation processed foods and controlling its quality, one must pay more attention to the study of analytical detection methods of irradiated food

  2. Analytical method comparisons for the accurate determination of PCBs in sediments

    Energy Technology Data Exchange (ETDEWEB)

    Numata, M.; Yarita, T.; Aoyagi, Y.; Yamazaki, M.; Takatsu, A. [National Metrology Institute of Japan, Tsukuba (Japan)

    2004-09-15

    National Metrology Institute of Japan in National Institute of Advanced Industrial Science and Technology (NMIJ/AIST) has been developing several matrix reference materials, for example, sediments, water and biological tissues, for the determinations of heavy metals and organometallic compounds. The matrix compositions of those certified reference materials (CRMs) are similar to compositions of actual samples, and those are useful for validating analytical procedures. ''Primary methods of measurements'' are essential to obtain accurate and SI-traceable certified values in the reference materials, because the methods have the highest quality of measurement. However, inappropriate analytical operations, such as incomplete extraction of analytes or crosscontamination during analytical procedures, will cause error of analytical results, even if one of the primary methods, isotope-dilution, is utilized. To avoid possible procedural bias for the certification of reference materials, we employ more than two analytical methods which have been optimized beforehand. Because the accurate determination of trace POPs in the environment is important to evaluate their risk, reliable CRMs are required by environmental chemists. Therefore, we have also been preparing matrix CRMs for the determination of POPs. To establish accurate analytical procedures for the certification of POPs, extraction is one of the critical steps as described above. In general, conventional extraction techniques for the determination of POPs, such as Soxhlet extraction (SOX) and saponification (SAP), have been characterized well, and introduced as official methods for environmental analysis. On the other hand, emerging techniques, such as microwave-assisted extraction (MAE), pressurized fluid extraction (PFE) and supercritical fluid extraction (SFE), give higher recovery yields of analytes with relatively short extraction time and small amount of solvent, by reasons of the high

  3. Converting a conventional wired-halogen illuminated indirect ophthalmoscope to a wireless-light emitting diode illuminated indirect ophthalmoscope in less than 1000/- rupees

    Directory of Open Access Journals (Sweden)

    Mihir Kothari

    2015-01-01

    Full Text Available Aim: To report the "do it yourself" method of converting an existing wired-halogen indirect ophthalmoscope (IO to a wireless-light emitting diode (LED IO and report the preferences of the patients and the ophthalmologists. Subjects and Methods: In this prospective observational study, a conventional IO was converted to wireless-LED IO using easily available, affordable electrical components. Conventional and the converted IO were then used to perform photo-stress test and take the feedback of subjects and the ophthalmologists regarding its handling and illumination characteristics. Results: The cost of conversion to wireless-LED was 815/- rupees. Twenty-nine subjects, mean age 34.3 ΁ 10 years with normal eyes were recruited in the study. Between the two illumination systems, there was no statistical difference in the magnitude of the visual acuity loss and the time to recovery of acuity and the bleached vision on photo-stress test, although the visual recovery was clinically faster with LED illumination. The heat sensation was more with halogen illumination than the LED (P = 0.009. The ophthalmologists rated wireless-LED IO higher than wired-halogen IO on the handling, examination comfort, patient′s visual comfort and quality of the image. Twenty-two (81% ophthalmologists wanted to change over to wireless-LED IO. Conclusions: Converting to wireless-LED IO is easy, cost-effective and preferred over a wired-halogen indirect ophthalmoscope.

  4. Description of JNC's analytical method and its performance for FBR cores

    International Nuclear Information System (INIS)

    Ishikawa, M.

    2000-01-01

    The description of JNC's analytical method and its performance for FBR cores includes: an outline of JNC's Analytical System Compared with ERANOS; a standard data base for FBR Nuclear Design in JNC; JUPITER Critical Experiment; details of Analytical Method and Its Effects on JUPITER; performance of JNC Analytical System (effective multiplication factor k eff , control rod worth, and sodium void reactivity); design accuracy of a 600 MWe-class FBR Core. JNC developed a consistent analytical system for FBR core evaluation, based on JENDL library, f-table method, and three dimensional diffusion/transport theory, which includes comprehensive sensitivity tools to improve the prediction accuracy of core parameters. JNC system was verified by analysis of JUPITER critical experiment, and other facilities. Its performance can be judged quite satisfactory for FBR-core design work, though there is room for further improvement, such as more detailed treatment of cross-section resonance regions

  5. Recoil halogen reactions in liquid and frozen aqueous solutions of biomolecules

    International Nuclear Information System (INIS)

    Arsenault, L.J.; Blotcky, A.J.; Firouzbakht, M.L.; Rack, E.P.; Nebraska Univ., Omaha

    1982-01-01

    Reactions of recoil 38 Cl, 80 Br and 128 I have been studied in crystalline systems of 5-halouracil, 5-halo-2'-deoxyuridine and 5-halouridine as well as liquid and frozen aqueous solutions of these halogenated biomolecules. In all systems expect crystalline 5-iuodouracil the major product was the radio-labelled halide ion. There was no evidence for other halogen inorganic species. The major labelled organic product was the parent molecule. A recoil atom tracer technique was developed to acquire site information of the biomolecule solutes in the liquid and frozen aqueous systems. For all liquid and frozen aqueous systems, the halogenated biomolecules tended to aggregate. For liquid systems, the tendency for aggregation diminished as the solute concentration approached zero, where the probable state of the solute approached a monomolecular dispersion. Unlike the liquid state, the frozen ice lattice demonstated a ''caging effect'' for the solute aggregates which resulted in constant product yields over the whole concentration range. (orig.)

  6. Development of no halogen incombustible cables for atomic energy

    International Nuclear Information System (INIS)

    Ishii, Nobumasa; Kimura, Hitoshi; Fujimura, Shun-ichi

    1990-01-01

    In upgrading light water reactor technology, it is important to improve the reliability of machinery and equipment, to make regular inspection efficient, to extend the period of continuous operation, to optimize operation cycle and to improve the maintainability of plant facilities. For the cables for nuclear power stations, high incombustibility is required, and at present halogen system incombustible materials are used. Recently the development of no halogen incombustible cables has been advanced, with which the generation of corrosive gas and smoke at the time of fires is slight. In this study, the application of such no halogen incombustible cables to nuclear power stations and the improvement of reliability of the cables were investigated. The cables to be developed are those for electric power, control and instrumentation in BWR plants and insulated electric wires. The required characteristics are incombustibility, no generation of smoke and corrosive gas at the time of fires, radiation resistance and steam resistance in LOCA. The selection of base polymers, metal hydrates and radiation protectors, the evaluation of radiation resistance and steam resistance, the examination of the corrosive and poisonous properties of generated gas and smoke generation and so on are reported. The development was successful. (K.I.)

  7. Extension of the analytic nodal method to four energy groups

    International Nuclear Information System (INIS)

    Parsons, D.K.; Nigg, D.W.

    1985-01-01

    The Analytic Nodal Method is one of several recently-developed coarse mesh numerical methods for efficiently and accurately solving the multidimensional static and transient neutron diffusion equations. This summary describes a mathematically rigorous extension of the Analytic Nodal Method to the frequently more physically realistic four-group case. A few general theoretical considerations are discussed, followed by some calculated results for a typical steady-state two-dimensional PWR quarter core application. 8 refs

  8. Vertical equilibrium with sub-scale analytical methods for geological CO2 sequestration

    KAUST Repository

    Gasda, S. E.; Nordbotten, J. M.; Celia, M. A.

    2009-01-01

    equilibrium with sub-scale analytical method (VESA) combines the flexibility of a numerical method, allowing for heterogeneous and geologically complex systems, with the efficiency and accuracy of an analytical method, thereby eliminating expensive grid

  9. Application of an analytical method for solution of thermal hydraulic conservation equations

    Energy Technology Data Exchange (ETDEWEB)

    Fakory, M.R. [Simulation, Systems & Services Technologies Company (S3 Technologies), Columbia, MD (United States)

    1995-09-01

    An analytical method has been developed and applied for solution of two-phase flow conservation equations. The test results for application of the model for simulation of BWR transients are presented and compared with the results obtained from application of the explicit method for integration of conservation equations. The test results show that with application of the analytical method for integration of conservation equations, the Courant limitation associated with explicit Euler method of integration was eliminated. The results obtained from application of the analytical method (with large time steps) agreed well with the results obtained from application of explicit method of integration (with time steps smaller than the size imposed by Courant limitation). The results demonstrate that application of the analytical approach significantly improves the numerical stability and computational efficiency.

  10. Development and Validation of Analytical Method for Losartan ...

    African Journals Online (AJOL)

    Development and Validation of Analytical Method for Losartan-Copper Complex Using UV-Vis Spectrophotometry. ... Tropical Journal of Pharmaceutical Research ... Purpose: To develop a new spectrophotometric method for the analysis of losartan potassium in pharmaceutical formulations by making its complex with ...

  11. Chlorine dioxide as phenol and H2S scavenger - formation of halogenated phenols and subsequent environmental risk

    Energy Technology Data Exchange (ETDEWEB)

    Melbye, Alf G.; Faksness, Liv-Guri; Knudsen, Boerre Leif

    2006-03-15

    Formation of halogenated phenols as side products from treatment of produced water with aqueous chlorine dioxide has been investigated. The literature describes formation of halogenated hydrocarbons in effluent treatment using chlorine, hypochlorite and chlorine dioxide. A new chlorine dioxide product, originally intended as a H2S scavenger in the oil and gas industry, has been tested both as a phenol scavenger and H2S-scavenger for produced water applications. The concern about the possible formation of halogenated by-products initiated laboratory testing of chlorine dioxide as phenol and H2S scavenger for produced water applications. The tests also included synthetic matrixes containing phenols, and the tests show that halogenated phenols, mainly brominated species, are found in produced water after treatment with chlorine dioxide. Due to potential environmental risk from halogenated organic contaminants, the use of chlorine dioxide as phenol and H2S scavenger is not recommended. (Author)

  12. A 19F NMR study of C-I....pi- halogen bonding

    DEFF Research Database (Denmark)

    Hauchecorne, Dieter; vand er Veken, Benjamin J.; Herrebout, Wouter A.

    2011-01-01

    The formation of halogen bonded complexes between toluene-d8 and the perfluoroiodopropanes 1-C3F7I and 2-C3F7I has been investigated using 19F NMR spectroscopy. For both Lewis acids, evidence was found for the formation of a C–I⋯π halogen bonded complex. The complex formed is a 1:1 type. Using sp...... results are supported by ab initio calculations at the B3LYP-PCM/6-311++G(d,p) + LanL2DZ∗ level....

  13. Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

    Czech Academy of Sciences Publication Activity Database

    Riley, Kevin Eugene; Murray, J. S.; Fanfrlík, Jindřich; Řezáč, Jan; Solá, R. J.; Concha, M. C.; Ramos, F. M.; Politzer, P.

    2013-01-01

    Roč. 19, č. 11 (2013), s. 4651-4659 ISSN 1610-2940 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058 Institutional support: RVO:61388963 Keywords : dispersion * electrostatics * halogen bonding * noncovalent interactions Subject RIV: CE - Biochemistry Impact factor: 1.867, year: 2013

  14. Mathematical methods for physical and analytical chemistry

    CERN Document Server

    Goodson, David Z

    2011-01-01

    Mathematical Methods for Physical and Analytical Chemistry presents mathematical and statistical methods to students of chemistry at the intermediate, post-calculus level. The content includes a review of general calculus; a review of numerical techniques often omitted from calculus courses, such as cubic splines and Newton's method; a detailed treatment of statistical methods for experimental data analysis; complex numbers; extrapolation; linear algebra; and differential equations. With numerous example problems and helpful anecdotes, this text gives chemistry students the mathematical

  15. Analytical Methods for Biomass Characterization during Pretreatment and Bioconversion

    Energy Technology Data Exchange (ETDEWEB)

    Pu, Yunqiao [ORNL; Meng, Xianzhi [University of Tennessee, Knoxville (UTK); Yoo, Chang Geun; Li, Mi; Ragauskas, Arthur J [ORNL

    2016-01-01

    Lignocellulosic biomass has been introduced as a promising resource for alternative fuels and chemicals because of its abundance and complement for petroleum resources. Biomass is a complex biopolymer and its compositional and structural characteristics largely vary depending on its species as well as growth environments. Because of complexity and variety of biomass, understanding its physicochemical characteristics is a key for effective biomass utilization. Characterization of biomass does not only provide critical information of biomass during pretreatment and bioconversion, but also give valuable insights on how to utilize the biomass. For better understanding biomass characteristics, good grasp and proper selection of analytical methods are necessary. This chapter introduces existing analytical approaches that are widely employed for biomass characterization during biomass pretreatment and conversion process. Diverse analytical methods using Fourier transform infrared (FTIR) spectroscopy, gel permeation chromatography (GPC), and nuclear magnetic resonance (NMR) spectroscopy for biomass characterization are reviewed. In addition, biomass accessibility methods by analyzing surface properties of biomass are also summarized in this chapter.

  16. Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms.

    Science.gov (United States)

    Carter, Korey P; Kalaj, Mark; Surbella, Robert G; Ducati, Lucas C; Autschbach, Jochen; Cahill, Christopher L

    2017-11-02

    Engaging the nominally terminal oxo atoms of the linear uranyl (UO 2 2+ ) cation in non-covalent interactions represents both a significant challenge and opportunity within the field of actinide hybrid materials. An approach has been developed for promoting oxo atom participation in a range of non-covalent interactions, through judicious choice of electron donating equatorial ligands and appropriately polarizable halogen-donor atoms. As such, a family of uranyl hybrid materials was generated based on a combination of 2,5-dihalobenzoic acid and aromatic, chelating N-donor ligands. Delineation of criteria for oxo participation in halogen bonding interactions has been achieved by preparing materials containing 2,5-dichloro- (25diClBA) and 2,5-dibromobenzoic acid (25diBrBA) coupled with 2,2'-bipyridine (bipy) (1 and 2), 1,10-phenanthroline (phen) (3-5), 2,2':6',2''-terpyridine (terpy) (6-8), or 4'-chloro-2,2':6',2''-terpyridine (Cl-terpy) (9-10), which have been characterized through single crystal X-ray diffraction, Raman, Infrared (IR), and luminescence spectroscopy, as well as through density functional calculations of electrostatic potentials. Looking comprehensively, these results are compared with recently published analogues featuring 2,5-diiodobenzoic acid which indicate that although inclusion of a capping ligand in the uranyl first coordination sphere is important, it is the polarizability of the selected halogen atom that ultimately drives halogen bonding interactions with the uranyl oxo atoms. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Hanford environmental analytical methods: Methods as of March 1990

    International Nuclear Information System (INIS)

    Goheen, S.C.; McCulloch, M.; Daniel, J.L.

    1993-05-01

    This paper from the analytical laboratories at Hanford describes the method used to measure pH of single-shell tank core samples. Sludge or solid samples are mixed with deionized water. The pH electrode used combines both a sensor and reference electrode in one unit. The meter amplifies the input signal from the electrode and displays the pH visually

  18. Analytical methods for determination of mycotoxins: a review.

    Science.gov (United States)

    Turner, Nicholas W; Subrahmanyam, Sreenath; Piletsky, Sergey A

    2009-01-26

    Mycotoxins are small (MW approximately 700), toxic chemical products formed as secondary metabolites by a few fungal species that readily colonise crops and contaminate them with toxins in the field or after harvest. Ochratoxins and Aflatoxins are mycotoxins of major significance and hence there has been significant research on broad range of analytical and detection techniques that could be useful and practical. Due to the variety of structures of these toxins, it is impossible to use one standard technique for analysis and/or detection. Practical requirements for high-sensitivity analysis and the need for a specialist laboratory setting create challenges for routine analysis. Several existing analytical techniques, which offer flexible and broad-based methods of analysis and in some cases detection, have been discussed in this manuscript. There are a number of methods used, of which many are lab-based, but to our knowledge there seems to be no single technique that stands out above the rest, although analytical liquid chromatography, commonly linked with mass spectroscopy is likely to be popular. This review manuscript discusses (a) sample pre-treatment methods such as liquid-liquid extraction (LLE), supercritical fluid extraction (SFE), solid phase extraction (SPE), (b) separation methods such as (TLC), high performance liquid chromatography (HPLC), gas chromatography (GC), and capillary electrophoresis (CE) and (c) others such as ELISA. Further currents trends, advantages and disadvantages and future prospects of these methods have been discussed.

  19. Tuning the viscosity of halogen free bulk heterojunction inks for inkjet printed organic solar cells

    NARCIS (Netherlands)

    Lamont, C.A.; Eggenhuisen, T.M.; Coenen, M.J.J.; Slaats, T.W.L.; Andriessen, R.; Groen, P.

    2015-01-01

    For the solution processing of organic photovoltaics on an industrial scale, the exclusion of halogenated solvents is a necessity. However, the limited solubility of most semiconducting polymer/fullerene blends in non-halogenated solvents results in ink formulations with low viscosities which poses

  20. Impact of enhanced ozone deposition and halogen chemistry on tropospheric ozone over the Northern Hemisphere

    Science.gov (United States)

    Fate of ozone in marine environments has been receiving increased attention due to the tightening of ambient air quality standards. The role of deposition and halogen chemistry is examined through incorporation of an enhanced ozone deposition algorithm and inclusion of halogen ch...

  1. Model study of multiphase DMS oxidation with a focus on halogens

    Directory of Open Access Journals (Sweden)

    R. von Glasow

    2004-01-01

    Full Text Available We studied the oxidation of dimethylsulfide (DMS in the marine boundary layer (MBL with a one-dimensional numerical model and focused on the influence of halogens. Our model runs show that there is still significant uncertainty about the end products of the DMS addition pathway, which is especially caused by uncertainty in the product yield of the reaction of the intermediate product methyl sulfinic acid (MSIA with OH. BrO strongly increases the importance of the addition branch in the oxidation of DMS even when present at mixing ratios smaller than 0.5pmol mol-1. The inclusion of halogen chemistry leads to higher DMS oxidation rates and smaller DMS to SO2 conversion efficiencies. The DMS to SO2 conversion efficiency is also drastically reduced under cloudy conditions. In cloud-free model runs between 5 and 15% of the oxidized DMS reacts further to particulate sulfur, in cloudy runs this fraction is almost 100%. Sulfate production by HOClaq and HOBraq is important in cloud droplets even for small Br- deficits and related small gas phase halogen concentrations. In general, more particulate sulfur is formed when halogen chemistry is included. A possible enrichment of HCO3- in fresh sea salt aerosol would increase pH values enough to make the reaction of S(IV* (=SO2,aq+HSO3-+SO32- with O3 dominant for sulfate production. It leads to a shift from methyl sulfonic acid (MSA to non-sea salt sulfate (nss-SO42- production but increases the total nss-SO42- only somewhat because almost all available sulfur is already oxidized to particulate sulfur in the base scenario. We discuss how realistic this is for the MBL. We found the reaction MSAaq+OH to contribute about 10% to the production of nss-SO42- in clouds. It is unimportant for cloud-free model runs. Overall we find that the presence of halogens leads to processes that decrease the albedo of stratiform clouds in the MBL.

  2. Big data analytics methods and applications

    CERN Document Server

    Rao, BLS; Rao, SB

    2016-01-01

    This book has a collection of articles written by Big Data experts to describe some of the cutting-edge methods and applications from their respective areas of interest, and provides the reader with a detailed overview of the field of Big Data Analytics as it is practiced today. The chapters cover technical aspects of key areas that generate and use Big Data such as management and finance; medicine and healthcare; genome, cytome and microbiome; graphs and networks; Internet of Things; Big Data standards; bench-marking of systems; and others. In addition to different applications, key algorithmic approaches such as graph partitioning, clustering and finite mixture modelling of high-dimensional data are also covered. The varied collection of themes in this volume introduces the reader to the richness of the emerging field of Big Data Analytics.

  3. An Investigation to Manufacturing Analytical Services Composition using the Analytical Target Cascading Method.

    Science.gov (United States)

    Tien, Kai-Wen; Kulvatunyou, Boonserm; Jung, Kiwook; Prabhu, Vittaldas

    2017-01-01

    As cloud computing is increasingly adopted, the trend is to offer software functions as modular services and compose them into larger, more meaningful ones. The trend is attractive to analytical problems in the manufacturing system design and performance improvement domain because 1) finding a global optimization for the system is a complex problem; and 2) sub-problems are typically compartmentalized by the organizational structure. However, solving sub-problems by independent services can result in a sub-optimal solution at the system level. This paper investigates the technique called Analytical Target Cascading (ATC) to coordinate the optimization of loosely-coupled sub-problems, each may be modularly formulated by differing departments and be solved by modular analytical services. The result demonstrates that ATC is a promising method in that it offers system-level optimal solutions that can scale up by exploiting distributed and modular executions while allowing easier management of the problem formulation.

  4. Rational design of organic semiconductors for texture control and self-patterning on halogenated surfaces

    KAUST Repository

    Ward, Jeremy W.

    2014-05-15

    Understanding the interactions at interfaces between the materials constituting consecutive layers within organic thin-film transistors (OTFTs) is vital for optimizing charge injection and transport, tuning thin-film microstructure, and designing new materials. Here, the influence of the interactions at the interface between a halogenated organic semiconductor (OSC) thin film and a halogenated self-assembled monolayer on the formation of the crystalline texture directly affecting the performance of OTFTs is explored. By correlating the results from microbeam grazing incidence wide angle X-ray scattering (μGIWAXS) measurements of structure and texture with OTFT characteristics, two or more interaction paths between the terminating atoms of the semiconductor and the halogenated surface are found to be vital to templating a highly ordered morphology in the first layer. These interactions are effective when the separating distance is lower than 2.5 dw, where dw represents the van der Waals distance. The ability to modulate charge carrier transport by several orders of magnitude by promoting "edge-on" versus "face-on" molecular orientation and crystallographic textures in OSCs is demonstrated. It is found that the "edge-on" self-assembly of molecules forms uniform, (001) lamellar-textured crystallites which promote high charge carrier mobility, and that charge transport suffers as the fraction of the "face-on" oriented crystallites increases. The role of interfacial halogenation in mediating texture formation and the self-patterning of organic semiconductor films, as well as the resulting effects on charge transport in organic thin-film transistors, are explored. The presence of two or more anchoring sites between a halogenated semiconductor and a halogenated self-assembled monolayer, closer than about twice the corresponding van der Waals distance, alter the microstructure and improve electrical properties. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Emission of Volatile OrganoHalogens by Southern African Solar Salt Works

    Science.gov (United States)

    Kotte, Karsten; Weissflog, Ludwig; Lange, Christian Albert; Huber, Stefan; Pienaar, Jacobus J.

    2010-05-01

    Volatile organic compounds containing halogens - especially chlorine - have been considered for a long time of industrial origin only, and it was assumed that the production and emission of these compounds can easily be controlled by humans in case they will cause a threat for life on Earth. Since the middle of the 80ies of the last century it became clear that the biologically active organohalogens isolated by chemists are purposefully produced by nature as antibiotics or as antifeedant etc. To date more than 3800 organohalogens are known to be naturally produced by bio-geochemical processes. The global budgets of many such species are poorly understood and only now with the emergence of better analytical techniques being discovered. For example the compound chloromethane nature's production (5 GT) outdates the anthropogenic production (50 KT) by a factor of 100. Thus organohalogens are an interesting recent case in point since they can influence the ozone budget of the boundary layer, play a role in the production of aerosols and the climate change discussion. An intriguing observation is that most of the atmospheric CH3Cl and CH3Br are of terrestrial rather than of marine origin and that a number of halogenated small organic molecules are produced in soils. The high concentrations of halides in salt soils point to a possibly higher importance of natural halogenation processes as a source of volatile organohalogens. Terrestrial biota, such as fungi, plants, animals and insects, as well as marine algea, bacteria and archaea are known or suspected to be de-novo producers of volatile organohalogens. In recent years we revealed the possibility for VOX to form actively in water and bottom sediments of hyper-saline environments in the course of studying aridization processes during climatic warming. Due to the nature of their production process solar salt works, as to be found along-side the Southern African coast line but also upcountry, combine a variety of semi- and

  6. An analytic data analysis method for oscillatory slug tests.

    Science.gov (United States)

    Chen, Chia-Shyun

    2006-01-01

    An analytical data analysis method is developed for slug tests in partially penetrating wells in confined or unconfined aquifers of high hydraulic conductivity. As adapted from the van der Kamp method, the determination of the hydraulic conductivity is based on the occurrence times and the displacements of the extreme points measured from the oscillatory data and their theoretical counterparts available in the literature. This method is applied to two sets of slug test response data presented by Butler et al.: one set shows slow damping with seven discernable extremities, and the other shows rapid damping with three extreme points. The estimates of the hydraulic conductivity obtained by the analytic method are in good agreement with those determined by an available curve-matching technique.

  7. A SIMPLE ANALYTICAL METHOD TO DETERMINE SOLAR ENERGETIC PARTICLES' MEAN FREE PATH

    International Nuclear Information System (INIS)

    He, H.-Q.; Qin, G.

    2011-01-01

    To obtain the mean free path of solar energetic particles (SEPs) for a solar event, one usually has to fit time profiles of both flux and anisotropy from spacecraft observations to numerical simulations of SEPs' transport processes. This method can be called a simulation method. But a reasonably good fitting needs a lot of simulations, which demand a large amount of calculation resources. Sometimes, it is necessary to find an easy way to obtain the mean free path of SEPs quickly, for example, in space weather practice. Recently, Shalchi et al. provided an approximate analytical formula of SEPs' anisotropy time profile as a function of particles' mean free path for impulsive events. In this paper, we determine SEPs' mean free path by fitting the anisotropy time profiles from Shalchi et al.'s analytical formula to spacecraft observations. This new method can be called an analytical method. In addition, we obtain SEPs' mean free path with the traditional simulation methods. Finally, we compare the mean free path obtained with the simulation method to that of the analytical method to show that the analytical method, with some minor modifications, can give us a good, quick approximation of SEPs' mean free path for impulsive events.

  8. Flame retardant synergism between molybdenum and halogen-containing compounds in unsaturated polyesters. [Smoke suppression

    Energy Technology Data Exchange (ETDEWEB)

    Skinner, G.A.; Parker, L.E.; Marshall, P.J.

    1978-01-01

    Oxygen index results for a series of unsaturated polyesters, containing molybdenum oxide and various halogenated compounds, have provided definite evidence for some form of flame retardant synergistic effect between molybdenum and halogen. With the halogenated compounds used, the magnitude of the effect was greater in the presence of bromine but was dependent on the type of compound. When dibromoneopentyl glycol was used as the bromine source, the synergistic effect exhibited by molybdenum oxide was comparable to that shown by antimony oxide. Since molybdenum oxide also acts as a smoke suppressant, it could offer a useful alternative to antimony oxide particularly in the light of probable changes in standards and regulatory control regarding smoke emission. 4 figures, 2 tables.

  9. Critical node treatment in the analytic function expansion method for Pin Power Reconstruction

    International Nuclear Information System (INIS)

    Gao, Z.; Xu, Y.; Downar, T.

    2013-01-01

    Pin Power Reconstruction (PPR) was implemented in PARCS using the eight term analytic function expansion method (AFEN). This method has been demonstrated to be both accurate and efficient. However, similar to all the methods involving analytic functions, such as the analytic node method (ANM) and AFEN for nodal solution, the use of AFEN for PPR also has potential numerical issue with critical nodes. The conventional analytic functions are trigonometric or hyperbolic sine or cosine functions with an angular frequency proportional to buckling. For a critic al node the buckling is zero and the sine functions becomes zero, and the cosine function become unity. In this case, the eight terms of the analytic functions are no longer distinguishable from ea ch other which makes their corresponding coefficients can no longer be determined uniquely. The mode flux distribution of critical node can be linear while the conventional analytic functions can only express a uniform distribution. If there is critical or near critical node in a plane, the reconstructed pin power distribution is often be shown negative or very large values using the conventional method. In this paper, we propose a new method to avoid the numerical problem wit h critical nodes which uses modified trigonometric or hyperbolic sine functions which are the ratio of trigonometric or hyperbolic sine and its angular frequency. If there are no critical or near critical nodes present, the new pin power reconstruction method with modified analytic functions are equivalent to the conventional analytic functions. The new method is demonstrated using the L336C5 benchmark problem. (authors)

  10. Critical node treatment in the analytic function expansion method for Pin Power Reconstruction

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Z. [Rice University, MS 318, 6100 Main Street, Houston, TX 77005 (United States); Xu, Y. [Argonne National Laboratory, 9700 South Case Ave., Argonne, IL 60439 (United States); Downar, T. [Department of Nuclear Engineering, University of Michigan, 2355 Bonisteel blvd., Ann Arbor, MI 48109 (United States)

    2013-07-01

    Pin Power Reconstruction (PPR) was implemented in PARCS using the eight term analytic function expansion method (AFEN). This method has been demonstrated to be both accurate and efficient. However, similar to all the methods involving analytic functions, such as the analytic node method (ANM) and AFEN for nodal solution, the use of AFEN for PPR also has potential numerical issue with critical nodes. The conventional analytic functions are trigonometric or hyperbolic sine or cosine functions with an angular frequency proportional to buckling. For a critic al node the buckling is zero and the sine functions becomes zero, and the cosine function become unity. In this case, the eight terms of the analytic functions are no longer distinguishable from ea ch other which makes their corresponding coefficients can no longer be determined uniquely. The mode flux distribution of critical node can be linear while the conventional analytic functions can only express a uniform distribution. If there is critical or near critical node in a plane, the reconstructed pin power distribution is often be shown negative or very large values using the conventional method. In this paper, we propose a new method to avoid the numerical problem wit h critical nodes which uses modified trigonometric or hyperbolic sine functions which are the ratio of trigonometric or hyperbolic sine and its angular frequency. If there are no critical or near critical nodes present, the new pin power reconstruction method with modified analytic functions are equivalent to the conventional analytic functions. The new method is demonstrated using the L336C5 benchmark problem. (authors)

  11. Study of the halogenation of EuBa[sub 2]Cu[sub 3]O[sub 6]. Etude de l'halogenation de EuBa[sub 2]Cu[sub 3]O[sub 6

    Energy Technology Data Exchange (ETDEWEB)

    Kabeya, D.T. (Rennes-1 Univ., 35 (France). Lab. de Chimie du Solide et Inorganique Moleculaire); Mokhtari, M. (Rennes-1 Univ., 35 (France). Lab. de Chimie du Solide et Inorganique Moleculaire); Perrin, C. (Rennes-1 Univ., 35 (France). Lab. de Chimie du Solide et Inorganique Moleculaire); Sergent, M. (Rennes-1 Univ., 35 (France). Lab. de Chimie du Solide et Inorganique Moleculaire); Grushko, Yu. (Russian Academy of Sciences, Gatchina (Russian Federation). Nuclear Physics Inst.); Kokovina, L. (Russian Academy of Sciences, Gatchina (Russian Federation). Nuclear Physics Inst.); Rozhniakova, N. (Russian Academy of Sciences, Gatchina (Russian Federation). Nuclear Physics Inst.)

    1994-11-01

    Sintered samples of EuBa[sub 2]Cu[sub 3]O[sub 6] have been halogenated at low temperature (t<300 C) by treatments under NF[sub 3] or CCl[sub 4] flow diluted in nitrogen, or by reaction with iodine in sealed tubes. Such mild conditions of synthesis allowed to avoid the decomposition of the material during the reactions. The incorporation of the halogen in the sample has been evidenced by the weight gain, by the evolution of the unit-cell parameters and by SEM and EDS analyses. After fluorination and chlorination, the samples become superconducting, but no superconducting behaviour is observed after iodination. These results are compared to the ones previously obtained during the halogenation of YBa[sub 2]Cu[sub 3]O[sub 6]. (orig.).

  12. UARS Halogen Occultation Experiment (HALOE) Level 2 V001

    Data.gov (United States)

    National Aeronautics and Space Administration — The HALOE home page on the WWW is http://haloe.gats-inc.com/home/index.php The Halogen Occultation Experiment (HALOE) on NASA's Upper Atmosphere Research Satellite...

  13. Evaluation of wear rate of dental composites polymerized by halogen or LED light curing units

    Directory of Open Access Journals (Sweden)

    Alaghehmand H.

    2006-08-01

    Full Text Available Background and Aim: Sufficient polymerization is a critical factor to obtain optimum physical properties and clinical efficacy of resin restorations. The aim of this study was to evaluate wear rates of composite resins polymerized by two different systems Light Emitting Diodes (LED to and Halogen lamps. Materials and Methods: In this laboratory study, 20 specimens of A3 Tetric Ceram composite were placed in brass molds of 2*10*10 mm dimensions and cured for 40 seconds with 1 mm distance from surface. 10 specimens were cured with LED and the other 10 were cured with Halogen unit. A device with the ability to apply force was developed in order to test the wear of composites. After storage in distilled water for 10 days, the specimens were placed in the wear testing machine. A chrome cobalt stylus with 1.12 mm diameter was applied against the specimens surfaces with a load of 2 kg. The weight of each samples before and after 5000, 10000, 20000, 40000, 80000 and 120000 cycles was measured using an electronic balance with precision of 10-4 grams. Data were analyzed using t test and paired t test. P0.05. Conclusion: Based on the results of this study, LED and halogen light curing units resulted in a similar wear rate in composite resin restorations.

  14. Studies on analytical method and nondestructive measuring method on the sensitization of austenitic stainless steels

    International Nuclear Information System (INIS)

    Onimura, Kichiro; Arioka, Koji; Horai, Manabu; Noguchi, Shigeru.

    1982-03-01

    Austenitic stainless steels are widely used as structural materials for the machine and equipment of various kinds of plants, such as thermal power, nuclear power, and chemical plants. The machines and equipment using this kind of material, however, have the possibility of suffering corrosion damage while in service, and these damages are considered to be largely due to the sensitization of the material in sometimes. So, it is necessary to develop an analytical method for grasping the sensitization of the material more in detail and a quantitative nondestructive measuring method which is applicable to various kinds of structures in order to prevent the corrosion damage. From the above viewpoint, studies have been made on the analytical method based on the theory of diffusion of chromium in austenitic stainless steels and on Electro-Potentiokinetics Reactivation Method (EPR Method) as a nondestructive measuring method, using 304 and 316 austenitic stainless steels having different carbon contents in base metals. This paper introduces the results of EPR test on the sensitization of austenitic stainless steels and the correlation between analytical and experimental results. (author)

  15. Nuclear and nuclear related analytical methods applied in environmental research

    International Nuclear Information System (INIS)

    Popescu, Ion V.; Gheboianu, Anca; Bancuta, Iulian; Cimpoca, G. V; Stihi, Claudia; Radulescu, Cristiana; Oros Calin; Frontasyeva, Marina; Petre, Marian; Dulama, Ioana; Vlaicu, G.

    2010-01-01

    Nuclear Analytical Methods can be used for research activities on environmental studies like water quality assessment, pesticide residues, global climatic change (transboundary), pollution and remediation. Heavy metal pollution is a problem associated with areas of intensive industrial activity. In this work the moss bio monitoring technique was employed to study the atmospheric deposition in Dambovita County Romania. Also, there were used complementary nuclear and atomic analytical methods: Neutron Activation Analysis (NAA), Atomic Absorption Spectrometry (AAS) and Inductively Coupled Plasma Atomic Emission Spectrometry (ICP-AES). These high sensitivity analysis methods were used to determine the chemical composition of some samples of mosses placed in different areas with different pollution industrial sources. The concentrations of Cr, Fe, Mn, Ni and Zn were determined. The concentration of Fe from the same samples was determined using all these methods and we obtained a very good agreement, in statistical limits, which demonstrate the capability of these analytical methods to be applied on a large spectrum of environmental samples with the same results. (authors)

  16. Self-assembly of iodine in superfluid helium droplets. Halogen bonds and nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    He, Yunteng; Zhang, Jie; Lei, Lei; Kong, Wei [Department of Chemistry, Oregon State University, Corvallis, OR (United States)

    2017-03-20

    We present evidence of halogen bond in iodine clusters formed in superfluid helium droplets based on results from electron diffraction. Iodine crystals are known to form layered structures with intralayer halogen bonds, with interatomic distances shorter than the sum of the van der Waals radii of the two neighboring atoms. The diffraction profile of dimer dominated clusters embedded in helium droplets reveals an interatomic distance of 3.65 Aa, much closer to the value of 3.5 Aa in iodine crystals than to the van der Waals distance of 4.3 Aa. The profile from larger iodine clusters deviates from a single layer structure; instead, a bi-layer structure qualitatively fits the experimental data. This work highlights the possibility of small halogen bonded iodine clusters, albeit in a perhaps limited environment of superfluid helium droplets. The role of superfluid helium in guiding the trapped molecules into local potential minima awaits further investigation. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Analytical resource assessment method for continuous (unconventional) oil and gas accumulations - The "ACCESS" Method

    Science.gov (United States)

    Crovelli, Robert A.; revised by Charpentier, Ronald R.

    2012-01-01

    The U.S. Geological Survey (USGS) periodically assesses petroleum resources of areas within the United States and the world. The purpose of this report is to explain the development of an analytic probabilistic method and spreadsheet software system called Analytic Cell-Based Continuous Energy Spreadsheet System (ACCESS). The ACCESS method is based upon mathematical equations derived from probability theory. The ACCESS spreadsheet can be used to calculate estimates of the undeveloped oil, gas, and NGL (natural gas liquids) resources in a continuous-type assessment unit. An assessment unit is a mappable volume of rock in a total petroleum system. In this report, the geologic assessment model is defined first, the analytic probabilistic method is described second, and the spreadsheet ACCESS is described third. In this revised version of Open-File Report 00-044 , the text has been updated to reflect modifications that were made to the ACCESS program. Two versions of the program are added as appendixes.

  18. Propulsion and launching analysis of variable-mass rockets by analytical methods

    Directory of Open Access Journals (Sweden)

    D.D. Ganji

    2013-09-01

    Full Text Available In this study, applications of some analytical methods on nonlinear equation of the launching of a rocket with variable mass are investigated. Differential transformation method (DTM, homotopy perturbation method (HPM and least square method (LSM were applied and their results are compared with numerical solution. An excellent agreement with analytical methods and numerical ones is observed in the results and this reveals that analytical methods are effective and convenient. Also a parametric study is performed here which includes the effect of exhaust velocity (Ce, burn rate (BR of fuel and diameter of cylindrical rocket (d on the motion of a sample rocket, and contours for showing the sensitivity of these parameters are plotted. The main results indicate that the rocket velocity and altitude are increased with increasing the Ce and BR and decreased with increasing the rocket diameter and drag coefficient.

  19. Fluorescence cell imaging and manipulation using conventional halogen lamp microscopy.

    Directory of Open Access Journals (Sweden)

    Kazuo Yamagata

    Full Text Available Technologies for vitally labeling cells with fluorescent dyes have advanced remarkably. However, to excite fluorescent dyes currently requires powerful illumination, which can cause phototoxic damage to the cells and increases the cost of microscopy. We have developed a filter system to excite fluorescent dyes using a conventional transmission microscope equipped with a halogen lamp. This method allows us to observe previously invisible cell organelles, such as the metaphase spindle of oocytes, without causing phototoxicity. Cells remain healthy even after intensive manipulation under fluorescence observation, such as during bovine, porcine and mouse somatic cell cloning using nuclear transfer. This method does not require expensive epifluorescence equipment and so could help to reduce the science gap between developed and developing countries.

  20. Biodiesel Analytical Methods: August 2002--January 2004

    Energy Technology Data Exchange (ETDEWEB)

    Van Gerpen, J.; Shanks, B.; Pruszko, R.; Clements, D.; Knothe, G.

    2004-07-01

    Biodiesel is an alternative fuel for diesel engines that is receiving great attention worldwide. The material contained in this book is intended to provide the reader with information about biodiesel engines and fuels, analytical methods used to measure fuel properties, and specifications for biodiesel quality control.

  1. A Generalized Pivotal Quantity Approach to Analytical Method Validation Based on Total Error.

    Science.gov (United States)

    Yang, Harry; Zhang, Jianchun

    2015-01-01

    The primary purpose of method validation is to demonstrate that the method is fit for its intended use. Traditionally, an analytical method is deemed valid if its performance characteristics such as accuracy and precision are shown to meet prespecified acceptance criteria. However, these acceptance criteria are not directly related to the method's intended purpose, which is usually a gurantee that a high percentage of the test results of future samples will be close to their true values. Alternate "fit for purpose" acceptance criteria based on the concept of total error have been increasingly used. Such criteria allow for assessing method validity, taking into account the relationship between accuracy and precision. Although several statistical test methods have been proposed in literature to test the "fit for purpose" hypothesis, the majority of the methods are not designed to protect the risk of accepting unsuitable methods, thus having the potential to cause uncontrolled consumer's risk. In this paper, we propose a test method based on generalized pivotal quantity inference. Through simulation studies, the performance of the method is compared to five existing approaches. The results show that both the new method and the method based on β-content tolerance interval with a confidence level of 90%, hereafter referred to as the β-content (0.9) method, control Type I error and thus consumer's risk, while the other existing methods do not. It is further demonstrated that the generalized pivotal quantity method is less conservative than the β-content (0.9) method when the analytical methods are biased, whereas it is more conservative when the analytical methods are unbiased. Therefore, selection of either the generalized pivotal quantity or β-content (0.9) method for an analytical method validation depends on the accuracy of the analytical method. It is also shown that the generalized pivotal quantity method has better asymptotic properties than all of the current

  2. Ab Initio Calculations on Halogen Bond Between N-Br and Electron-donating Groups

    Institute of Scientific and Technical Information of China (English)

    WANG Yan-hua; CHEN Xue-song; ZOU Jian-wei; YU Qing-sen

    2007-01-01

    Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ* to gain a deeper insight into the nature of the N-Br halogen stronger halogen-bonding complex than the C-Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N>O>S; O(sp3)>O(sp2), which is adequate for the C-Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions X-3 with N-bromosuccinimide are markedly lower than that of the corresponding X- with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosuccinimide. AIM analyses further confirmed the above results.

  3. Selenium-Mediated Dehalogenation of Halogenated Nucleosides and its Relevance to the DNA Repair Pathway.

    Science.gov (United States)

    Mondal, Santanu; Manna, Debasish; Mugesh, Govindasamy

    2015-08-03

    Halogenated nucleosides can be incorporated into the newly synthesized DNA of replicating cells and therefore are commonly used in the detection of proliferating cells in living tissues. Dehalogenation of these modified nucleosides is one of the key pathways involved in DNA repair mediated by the uracil-DNA glycosylase. Herein, we report the first example of a selenium-mediated dehalogenation of halogenated nucleosides. We also show that the mechanism for the debromination is remarkably different from that of deiodination and that the presence of a ribose or deoxyribose moiety in the nucleosides facilitates the deiodination. The results described herein should help in understanding the metabolism of halogenated nucleosides in DNA and RNA. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Approximate analytical methods for solving ordinary differential equations

    CERN Document Server

    Radhika, TSL; Rani, T Raja

    2015-01-01

    Approximate Analytical Methods for Solving Ordinary Differential Equations (ODEs) is the first book to present all of the available approximate methods for solving ODEs, eliminating the need to wade through multiple books and articles. It covers both well-established techniques and recently developed procedures, including the classical series solution method, diverse perturbation methods, pioneering asymptotic methods, and the latest homotopy methods.The book is suitable not only for mathematicians and engineers but also for biologists, physicists, and economists. It gives a complete descripti

  5. Examination of fast reactor fuels, FBR analytical quality assurance standards and methods, and analytical methods development: irradiation tests. Progress report, April 1--June 30, 1976, and FY 1976

    International Nuclear Information System (INIS)

    Baker, R.D.

    1976-08-01

    Characterization of unirradiated and irradiated LMFBR fuels by analytical chemistry methods will continue, and additional methods will be modified and mechanized for hot cell application. Macro- and microexaminations will be made on fuel and cladding using the shielded electron microprobe, emission spectrograph, radiochemistry, gamma scanner, mass spectrometers, and other analytical facilities. New capabilities will be developed in gamma scanning, analyses to assess spatial distributions of fuel and fission products, mass spectrometric measurements of burnup and fission gas constituents and other chemical analyses. Microstructural analyses of unirradiated and irradiated materials will continue using optical and electron microscopy and autoradiographic and x-ray techniques. Analytical quality assurance standards tasks are designed to assure the quality of the chemical characterizations necessary to evaluate reactor components relative to specifications. Tasks include: (1) the preparation and distribution of calibration materials and quality control samples for use in quality assurance surveillance programs, (2) the development of and the guidance in the use of quality assurance programs for sampling and analysis, (3) the development of improved methods of analysis, and (4) the preparation of continuously updated analytical method manuals. Reliable analytical methods development for the measurement of burnup, oxygen-to-metal (O/M) ratio, and various gases in irradiated fuels is described

  6. Analytical method of waste allocation in waste management systems: Concept, method and case study

    Energy Technology Data Exchange (ETDEWEB)

    Bergeron, Francis C., E-mail: francis.b.c@videotron.ca

    2017-01-15

    Waste is not a rejected item to dispose anymore but increasingly a secondary resource to exploit, influencing waste allocation among treatment operations in a waste management (WM) system. The aim of this methodological paper is to present a new method for the assessment of the WM system, the “analytical method of the waste allocation process” (AMWAP), based on the concept of the “waste allocation process” defined as the aggregation of all processes of apportioning waste among alternative waste treatment operations inside or outside the spatial borders of a WM system. AMWAP contains a conceptual framework and an analytical approach. The conceptual framework includes, firstly, a descriptive model that focuses on the description and classification of the WM system. It includes, secondly, an explanatory model that serves to explain and to predict the operation of the WM system. The analytical approach consists of a step-by-step analysis for the empirical implementation of the conceptual framework. With its multiple purposes, AMWAP provides an innovative and objective modular method to analyse a WM system which may be integrated in the framework of impact assessment methods and environmental systems analysis tools. Its originality comes from the interdisciplinary analysis of the WAP and to develop the conceptual framework. AMWAP is applied in the framework of an illustrative case study on the household WM system of Geneva (Switzerland). It demonstrates that this method provides an in-depth and contextual knowledge of WM. - Highlights: • The study presents a new analytical method based on the waste allocation process. • The method provides an in-depth and contextual knowledge of the waste management system. • The paper provides a reproducible procedure for professionals, experts and academics. • It may be integrated into impact assessment or environmental system analysis tools. • An illustrative case study is provided based on household waste

  7. Analytical method of waste allocation in waste management systems: Concept, method and case study

    International Nuclear Information System (INIS)

    Bergeron, Francis C.

    2017-01-01

    Waste is not a rejected item to dispose anymore but increasingly a secondary resource to exploit, influencing waste allocation among treatment operations in a waste management (WM) system. The aim of this methodological paper is to present a new method for the assessment of the WM system, the “analytical method of the waste allocation process” (AMWAP), based on the concept of the “waste allocation process” defined as the aggregation of all processes of apportioning waste among alternative waste treatment operations inside or outside the spatial borders of a WM system. AMWAP contains a conceptual framework and an analytical approach. The conceptual framework includes, firstly, a descriptive model that focuses on the description and classification of the WM system. It includes, secondly, an explanatory model that serves to explain and to predict the operation of the WM system. The analytical approach consists of a step-by-step analysis for the empirical implementation of the conceptual framework. With its multiple purposes, AMWAP provides an innovative and objective modular method to analyse a WM system which may be integrated in the framework of impact assessment methods and environmental systems analysis tools. Its originality comes from the interdisciplinary analysis of the WAP and to develop the conceptual framework. AMWAP is applied in the framework of an illustrative case study on the household WM system of Geneva (Switzerland). It demonstrates that this method provides an in-depth and contextual knowledge of WM. - Highlights: • The study presents a new analytical method based on the waste allocation process. • The method provides an in-depth and contextual knowledge of the waste management system. • The paper provides a reproducible procedure for professionals, experts and academics. • It may be integrated into impact assessment or environmental system analysis tools. • An illustrative case study is provided based on household waste

  8. Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan; Riley, Kevin Eugene; Hobza, Pavel

    2012-01-01

    Roč. 8, č. 11 (2012), s. 4285-4292 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : halogenated molecules * noncovalent interactions * benchmark calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.389, year: 2012

  9. Polar Flattening and the Strength of Halogen Bonding

    Czech Academy of Sciences Publication Activity Database

    Sedlák, Robert; Kolář, Michal H.; Hobza, Pavel

    2015-01-01

    Roč. 11, č. 10 (2015), s. 4727-4732 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : density functional theory * interaction energies * halogen bonding Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.301, year: 2015

  10. SPANDOM - source projection analytic nodal discrete ordinates method

    International Nuclear Information System (INIS)

    Kim, Tae Hyeong; Cho, Nam Zin

    1994-01-01

    We describe a new discrete ordinates nodal method for the two-dimensional transport equation. We solve the discrete ordinates equation analytically after the source term is projected and represented in polynomials. The method is applied to two fast reactor benchmark problems and compared with the TWOHEX code. The results indicate that the present method accurately predicts not only multiplication factor but also flux distribution

  11. The Effect of Intermolecular Halogen Bond on 19F DNP Enhancement in 1, 4-Diiodotetrafluorobenzene/4-OH-TEMPO Supramolecular Assembly

    Directory of Open Access Journals (Sweden)

    GAO Shan

    2017-12-01

    Full Text Available Halogen bond, as hydrogen bond, is a non-covalent bond. Dynamic nuclear polarization (DNP technique has been used previously to study hydrogen bonds-mediated intermolecular interactions. However, no study has been carried out so far to study the halogen bond-mediated intermolecular interactions with DNP. In this work, 19F DNP polarization efficiency of the halogen bonds existing in supramolecular assembling by 4-OH-TEMPO and 1,4-diiodotetrafluorobenzene (DITFB was studied on a home-made DNP system. The formation of intermolecular halogen bonds appeared to increase 19F DNP polarization efficiency, suggesting that the spin-spin interactions among electrons were weakened by the halogen bonds, resulting in an increased T2e and a larger saturation factor.

  12. Isomorphism of 2-methylnaphthalene and 2-halonaphthalenes as a revealer of a special interaction between methyl and halogen

    Science.gov (United States)

    Calvet, T.; Cuevas-Diarte, M. A.; Haget, Y.; Mondieig, D.; Kok, I. C.; Verdonk, M. L.; Van Miltenburg, J. C.; Oonk, H. A. J.

    1999-03-01

    The systems 2-methylnaphthalene+2-chloronaphthalene and 2-methylnaphthalene+2-bromonaphthalene belong to the exceptional group of binary systems where the formation of mixed crystals goes together with a solid-liquid phase diagram with a maximum. For these systems a thermodynamic analysis is presented which is based on new phase diagram and thermochemical data. The excess Gibbs energies, excess enthalpies, and excess entropies of the mixed crystalline state all are negative. These properties correspond to a net attraction between methyl and substituted halogen. Additional evidence of such an attraction is given by the outcome of a statistical search on intermolecular contacts, in the crystalline state of pure substances, among methyl+halogen, halogen+halogen, and methyl+methyl.

  13. Transport methods: general. 1. The Analytical Monte Carlo Method for Radiation Transport Calculations

    International Nuclear Information System (INIS)

    Martin, William R.; Brown, Forrest B.

    2001-01-01

    We present an alternative Monte Carlo method for solving the coupled equations of radiation transport and material energy. This method is based on incorporating the analytical solution to the material energy equation directly into the Monte Carlo simulation for the radiation intensity. This method, which we call the Analytical Monte Carlo (AMC) method, differs from the well known Implicit Monte Carlo (IMC) method of Fleck and Cummings because there is no discretization of the material energy equation since it is solved as a by-product of the Monte Carlo simulation of the transport equation. Our method also differs from the method recently proposed by Ahrens and Larsen since they use Monte Carlo to solve both equations, while we are solving only the radiation transport equation with Monte Carlo, albeit with effective sources and cross sections to represent the emission sources. Our method bears some similarity to a method developed and implemented by Carter and Forest nearly three decades ago, but there are substantive differences. We have implemented our method in a simple zero-dimensional Monte Carlo code to test the feasibility of the method, and the preliminary results are very promising, justifying further extension to more realistic geometries. (authors)

  14. Ab initio study of weakly bound halogen complexes: RX⋯PH3.

    Science.gov (United States)

    Georg, Herbert C; Fileti, Eudes E; Malaspina, Thaciana

    2013-01-01

    Ab initio calculations were employed to study the role of ipso carbon hybridization in halogenated compounds RX (R=methyl, phenyl, acetyl, H and X=F, Cl, Br and I) and its interaction with a phosphorus atom, as occurs in the halogen bonded complex type RX⋯PH3. The analysis was performed using ab initio MP2, MP4 and CCSD(T) methods. Systematic energy analysis found that the interaction energies are in the range -4.14 to -11.92 kJ mol(-1) (at MP2 level without ZPE correction). Effects of electronic correlation levels were evaluated at MP4 and CCSD(T) levels and a reduction of up to 27% in interaction energy obtained in MP2 was observed. Analysis of the electrostatic maps confirms that the PhCl⋯PH3 and all MeX⋯PH3 complexes are unstable. NBO analysis suggested that the charge transfer between the moieties is bigger when using iodine than bromine and chlorine. The electrical properties of these complexes (dipole and polarizability) were determined and the most important observed aspect was the systematic increase at the dipole polarizability, given by the interaction polarizability. This increase is in the range of 0.7-6.7 u.a. (about 3-7%).

  15. A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems

    Directory of Open Access Journals (Sweden)

    Christer B. Aakeröy

    2015-09-01

    Full Text Available As halogen bonds gain prevalence in supramolecular synthesis and materials chemistry, it has become necessary to examine more closely how such interactions compete with or complement hydrogen bonds whenever both are present within the same system. As hydrogen and halogen bonds have several fundamental features in common, it is often difficult to predict which will be the primary interaction in a supramolecular system, especially as they have comparable strength and geometric requirements. To address this challenge, a series of molecules containing both hydrogen- and halogen-bond donors were co-crystallized with various monotopic, ditopic symmetric and ditopic asymmetric acceptor molecules. The outcome of each reaction was examined using IR spectroscopy and, whenever possible, single-crystal X-ray diffraction. 24 crystal structures were obtained and subsequently analyzed, and the synthon preferences of the competing hydrogen- and halogen-bond donors were rationalized against a background of calculated molecular electrostatic potential values. It has been shown that readily accessible electrostatic potentials can offer useful practical guidelines for predicting the most likely primary synthons in these co-crystals as long as the potential differences are weighted appropriately.

  16. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15-December 31, 1984

    International Nuclear Information System (INIS)

    1985-01-01

    Energetic halogen atoms or ions, activated by various nuclear transformations are studied in gas, high pressure and condensed phase saturated and unsaturated hydrocarbons, halomethanes, and liquid and solid aqueous solutions of biomolecular and organic solutes in order to understand better the mechanisms and dynamics of high energy monovalent species. The experimental program and its goals remain the same, consisting of four interrelated areas: (1) The stereochemistry of energetic 18 F, /sup 34m/Cl, and 38 Cl substitution reactions with chiral molecules in the gas and condensed phase is studied. (2) The gas to condensed state transition in halogen high energy chemistry, involving energetic chlorine, bromine, and iodine reactions in halomethanes, saturated and unsaturated hydrocarbons and aqueous solutions of biomolecules and alkyl halides is being investigated in more detail. Current attention is given to defining the nature of the enhancement yields in the condensed phase. Specifically, energetic halogen reactions in liquid and frozen aqueous solutions or organic and biomolecular solutes are studied. (3) Reactions of bromine and iodine activated by isomeric transition with halogenated biomolecular and organic solutes in liquid and frozen aqueous solutions are being studied in an attempt to learn more about the activation events in the condensed phase. (4) The applications of hot chemistry techniques and theory to neutron activation analysis of biological systems are being continued. Current attention is given to developing procedures for trace molecular determinations in biological systems. The applications of hot halogen atoms as site indicators in liquid and frozen aqueous solutions of halogenated bases and nucleosides are currently being developed. 14 references

  17. Analytical method for optimization of maintenance policy based on available system failure data

    International Nuclear Information System (INIS)

    Coria, V.H.; Maximov, S.; Rivas-Dávalos, F.; Melchor, C.L.; Guardado, J.L.

    2015-01-01

    An analytical optimization method for preventive maintenance (PM) policy with minimal repair at failure, periodic maintenance, and replacement is proposed for systems with historical failure time data influenced by a current PM policy. The method includes a new imperfect PM model based on Weibull distribution and incorporates the current maintenance interval T 0 and the optimal maintenance interval T to be found. The Weibull parameters are analytically estimated using maximum likelihood estimation. Based on this model, the optimal number of PM and the optimal maintenance interval for minimizing the expected cost over an infinite time horizon are also analytically determined. A number of examples are presented involving different failure time data and current maintenance intervals to analyze how the proposed analytical optimization method for periodic PM policy performances in response to changes in the distribution of the failure data and the current maintenance interval. - Highlights: • An analytical optimization method for preventive maintenance (PM) policy is proposed. • A new imperfect PM model is developed. • The Weibull parameters are analytically estimated using maximum likelihood. • The optimal maintenance interval and number of PM are also analytically determined. • The model is validated by several numerical examples

  18. New Analytical Method for the Determination of Metronidazole in ...

    African Journals Online (AJOL)

    New Analytical Method for the Determination of Metronidazole in Human Plasma: Application to Bioequivalence Study. ... Methods: Metronidazole was extracted from human plasma through one step of ... http://dx.doi.org/10.4314/tjpr.v11i5.14.

  19. Development and validation of analytical methods for dietary supplements

    International Nuclear Information System (INIS)

    Sullivan, Darryl; Crowley, Richard

    2006-01-01

    The expanding use of innovative botanical ingredients in dietary supplements and foods has resulted in a flurry of research aimed at the development and validation of analytical methods for accurate measurement of active ingredients. The pressing need for these methods is being met through an expansive collaborative initiative involving industry, government, and analytical organizations. This effort has resulted in the validation of several important assays as well as important advances in the method engineering procedures which have improved the efficiency of the process. The initiative has also allowed researchers to hurdle many of the barricades that have hindered accurate analysis such as the lack of reference standards and comparative data. As the availability for nutraceutical products continues to increase these methods will provide consumers and regulators with the scientific information needed to assure safety and dependable labeling

  20. Performance of analytical methods for tomographic gamma scanning

    International Nuclear Information System (INIS)

    Prettyman, T.H.; Mercer, D.J.

    1997-01-01

    The use of gamma-ray computerized tomography for nondestructive assay of radioactive materials has led to the development of specialized analytical methods. Over the past few years, Los Alamos has developed and implemented a computer code, called ARC-TGS, for the analysis of data obtained by tomographic gamma scanning (TGS). ARC-TGS reduces TGS transmission and emission tomographic data, providing the user with images of the sample contents, the activity or mass of selected radionuclides, and an estimate of the uncertainty in the measured quantities. The results provided by ARC-TGS can be corrected for self-attenuation when the isotope of interest emits more than one gamma-ray. In addition, ARC-TGS provides information needed to estimate TGS quantification limits and to estimate the scan time needed to screen for small amounts of radioactivity. In this report, an overview of the analytical methods used by ARC-TGS is presented along with an assessment of the performance of these methods for TGS

  1. Global impacts of tropospheric halogens (Cl, Br, I on oxidants and composition in GEOS-Chem

    Directory of Open Access Journals (Sweden)

    T. Sherwen

    2016-09-01

    Full Text Available We present a simulation of the global present-day composition of the troposphere which includes the chemistry of halogens (Cl, Br, I. Building on previous work within the GEOS-Chem model we include emissions of inorganic iodine from the oceans, anthropogenic and biogenic sources of halogenated gases, gas phase chemistry, and a parameterised approach to heterogeneous halogen chemistry. Consistent with Schmidt et al. (2016 we do not include sea-salt debromination. Observations of halogen radicals (BrO, IO are sparse but the model has some skill in reproducing these. Modelled IO shows both high and low biases when compared to different datasets, but BrO concentrations appear to be modelled low. Comparisons to the very sparse observations dataset of reactive Cl species suggest the model represents a lower limit of the impacts of these species, likely due to underestimates in emissions and therefore burdens. Inclusion of Cl, Br, and I results in a general improvement in simulation of ozone (O3 concentrations, except in polar regions where the model now underestimates O3 concentrations. Halogen chemistry reduces the global tropospheric O3 burden by 18.6 %, with the O3 lifetime reducing from 26 to 22 days. Global mean OH concentrations of 1.28  ×  106 molecules cm−3 are 8.2 % lower than in a simulation without halogens, leading to an increase in the CH4 lifetime (10.8 % due to OH oxidation from 7.47 to 8.28 years. Oxidation of CH4 by Cl is small (∼  2 % but Cl oxidation of other VOCs (ethane, acetone, and propane can be significant (∼  15–27 %. Oxidation of VOCs by Br is smaller, representing 3.9 % of the loss of acetaldehyde and 0.9 % of the loss of formaldehyde.

  2. Radiolysis of aqueous solutions of nucleosides halogenated at the sugar moiety

    Energy Technology Data Exchange (ETDEWEB)

    Hissung, A; Isildar, M; von Sonntag, C [Max-Planck-Institut fuer Kohlenforschung, Muelheim an der Ruhr (Germany, F.R.). Inst. fuer Strahlenforschung; Witzel, H [Biochemisches Institut der Westfaelischen Wilhelms-Universitaet, Muenster, West Germany

    1981-02-01

    The pulse radiolysis of aqueous solutions of nucleosides halogenated at the sugar moiety (2'-bromo-2'-deoxyuridine 4, 3'-deoxy-3'-iodothymidine 5, 5'-deoxy-5'-iodouridine 6) has been studied. G(Hal) were determined by conductometry varying the experimental conditions (pH, saturation with Ar, N/sub 2/O or air, addition of t-butanol). The results indicate that solvated electrons both add to the nucleobases and eliminate halogen ions from the halogenated sugar moiety. In the case of 4(and possibly of 5) the radical anion of the base transfers (k approximately 10/sup 5/s/sup -1/) an electron to the sugar-bound halogen atom thus cleaving the C-Hal bond. In competition with this reaction there is a protonation of the radical anion of the base by protons and by water. For the latter reaction constant of k = 5 x 10/sup 3/ M/sup -1/s/sup -1/ was estimated. Compound 4 has also been investigated by product analysis after 60-Co-..gamma..-irradiation. In aerated solutions erythrose is formed with a G-value of 0.12. Its precursor radical is the 2'-radical generated from 4 by dissociative electron capture which reacts with O/sub 2/ to the corresponding peroxyl radical. Erythrose is formed after a sequence of reactions, one of which involves the scission of the C-1'-C-2'bond. Under this condition G(HBr) as measured by pulse radiolysis is 0.8. Thus erythrose is formed in 15 per cent yield with respect to its precursor radical. This result is of importance in assessing the precursor radical of a similar product observed in irradiated DNA.

  3. Radiolysis of aqueous solutions of nucleosides halogenated at the sugar moiety

    International Nuclear Information System (INIS)

    Hissung, A.; Isildar, M.; Sonntag, C. von; Witzel, H.

    1981-01-01

    The pulse radiolysis of aqueous solutions of nucleosides halogenated at the sugar moiety (2'-bromo-2'-deoxyuridine 4, 3'-deoxy-3'-iodothymidine 5, 5'-deoxy-5'-iodouridine 6) has been studied. G(Hal) were determined by conductometry varying the experimental conditions (pH, saturation with Ar, N 2 O or air, addition of t-butanol). The results indicate that solvated electrons both add to the nucleobases and eliminate halogen ions from the halogenated sugar moiety. In the case of 4(and possibly of 5) the radical anion of the base transfers (k approximately 10 5 s -1 ) an electron to the sugar-bound halogen atom thus cleaving the C-Hal bond. In competition with this reaction there is a protonation of the radical anion of the base by protons and by water. For the latter reaction constant of k = 5 x 10 3 M -1 s -1 was estimated. Compound 4 has also been investigated by product analysis after 60-Co-γ-irradiation. In aerated solutions erythrose is formed with a G-value of 0.12. Its precursor radical is the 2'-radical generated from 4 by dissociative electron capture which reacts with O 2 to the corresponding peroxyl radical. Erythrose is formed after a sequence of reactions, one of which involves the scission of the C-1'-C-2'bond. Under this condition G(HBr) as measured by pulse radiolysis is 0.8. Thus erythrose is formed in 15 per cent yield with respect to its precursor radical. This result is of importance in assessing the precursor radical of a similar product observed in irradiated DNA. (author)

  4. Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom

    Science.gov (United States)

    Ding, Xin; Tuikka, Matti; Hirva, Pipsa; Haukka, Matti

    2017-09-01

    Halogen bonding between [Ru(bpy)(CO)2(S-SCN)2] (bpy = 2,2'-bipyridine), I2 was studied by co-crystallising the metal compound and diiodine from dichloromethane. The only observed crystalline product was found to be [Ru(bpy)(CO)2(S-SCN)2]ṡI2 with only one NCSṡṡṡI2 halogen bond between I2 and the metal coordinated S atom of one of the thiocyanate ligand. The dangling nitrogen atoms were not involved in halogen bonding. However, computational analysis suggests that there are no major energetic differences between the NCSṡṡṡI2 and SCNṡṡṡI2 bonding modes. The reason for the observed NCSṡṡṡI2 mode lies most probably in the more favourable packing effects rather than energetic preferences between NCSṡṡṡI2 and SCNṡṡṡI2 contacts.

  5. Organohalide respiration in pristine environments: implications for the natural halogen cycle.

    Science.gov (United States)

    Atashgahi, Siavash; Häggblom, Max M; Smidt, Hauke

    2018-03-01

    Halogenated organic compounds, also termed organohalogens, were initially considered to be of almost exclusively anthropogenic origin. However, over 5000 naturally synthesized organohalogens are known today. This has also fuelled the hypothesis that the natural and ancient origin of organohalogens could have primed development of metabolic machineries for their degradation, especially in microorganisms. Among these, a special group of anaerobic microorganisms was discovered that could conserve energy by reducing organohalogens as terminal electron acceptor in a process termed organohalide respiration. Originally discovered in a quest for biodegradation of anthropogenic organohalogens, these organohalide-respiring bacteria (OHRB) were soon found to reside in pristine environments, such as the deep subseafloor and Arctic tundra soil with limited/no connections to anthropogenic activities. As such, accumulating evidence suggests an important role of OHRB in local natural halogen cycles, presumably taking advantage of natural organohalogens. In this minireview, we integrate current knowledge regarding the natural origin and occurrence of industrially important organohalogens and the evolution and spread of OHRB, and describe potential implications for natural halogen and carbon cycles. © 2017 Society for Applied Microbiology and John Wiley & Sons Ltd.

  6. Photofragmentation spectra of halogenated methanes in the VUV photon energy range

    Energy Technology Data Exchange (ETDEWEB)

    Cartoni, Antonella, E-mail: antonella.cartoni@uniroma1.it [Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Università di Roma, P.le Aldo Moro 5, Roma 00185 (Italy); Bolognesi, Paola; Fainelli, Ettore; Avaldi, Lorenzo [CNR-IMIP, Area della Ricerca di Roma 1, Monterotondo Scalo (Rm) 00015 (Italy)

    2014-05-14

    In this paper an investigation of the photofragmentation of dihalomethanes CH{sub 2}X{sub 2} (X = F, Cl, Br, I) and chlorinated methanes (CH{sub n}Cl{sub 4−n} with n = 0–3) with VUV helium, neon, and argon discharge lamps is reported and the role played by the different halogen atoms is discussed. Halogenated methanes are a class of molecules used in several fields of chemistry and the study of their physical and chemical proprieties is of fundamental interest. In particular their photodissociation and photoionization are of great importance since the decomposition of these compounds in the atmosphere strongly affects the environment. The results of the present work show that the halogen-loss is the predominant fragmentation channel for these molecules in the VUV photon energy range and confirm their role as reservoir of chlorine, bromine, and iodine atoms in the atmosphere. Moreover, the results highlight the peculiar feature of CH{sub 2}F{sub 2} as a source of both fluorine and hydrogen atoms and the characteristic formation of I{sub 2}{sup +} and CH{sub 2}{sup +} ions from the photofragmentation of the CH{sub 2}I{sub 2} molecule.

  7. Mutagenic activity of halogenated propanes and propenes: effect of bromine and chlorine positioning.

    Science.gov (United States)

    Låg, M; Omichinski, J G; Dybing, E; Nelson, S D; Søderlund, E J

    1994-10-01

    A series of halogenated propanes and propenes were studied for mutagenic effects in Salmonella typhimurium TA100 in the absence or presence of NADPH plus liver microsomes from phenobarbital-induced rats as an exogenous metabolism system. The cytotoxic and mutagenic effects of the halogenated propane 1,2-dibromo-3-chloropropane (DBCP) has previously been studied in our laboratories. These studies showed that metabolic activation of DBCP was required to exert its detrimental effects. All of the trihalogenated propane analogues were mutagenic when the microsomal activation system was included. The highest mutagenic activity was obtained with 1,2,3-tribromopropane, with approximately 50-fold higher activity than the least mutagenic trihalogenated propane, 1,2,3-trichloropropane. The order of mutagenicity was as follows: 1,2,3-tribromopropane > or = 1,2-dibromo- 3-chloropropane > 1,3-dibromo-2-chloropropane > or = 1,3-dichloro-2-bromopropane > 1-bromo-2,3-dichloropropane > 1,2,3-trichloropropane. Compared to DBCP, the dihalogenated propanes were substantially less mutagenic. Only 1,2-dibromopropane was mutagenic and its mutagenic potential was approximately 1/30 of that of DBCP. In contrast to DBCP, 1,2-dibromopropane showed similar mutagenic activity with and without the addition of an activation system. The halogenated propenes 2,3-dibromopropene and 2-bromo-3-chloropropene were mutagenic to the bacteria both in the absence and presence of the activation system, whereas 2,3-dichloropropene did not show any mutagenic effect. The large differences in mutagenic potential between the various halogenated propanes and propenes are proposed to be due to the formation of different possible proximate and ultimate mutagenic metabolites resulting from the microsomal metabolism of the various halogenated propanes and propenes, and to differences in the rate of formation of the metabolites. Pathways are proposed for the formation of genotoxic metabolites of di- and trihalogenated

  8. Analytic continuation of quantum Monte Carlo data. Stochastic sampling method

    Energy Technology Data Exchange (ETDEWEB)

    Ghanem, Khaldoon; Koch, Erik [Institute for Advanced Simulation, Forschungszentrum Juelich, 52425 Juelich (Germany)

    2016-07-01

    We apply Bayesian inference to the analytic continuation of quantum Monte Carlo (QMC) data from the imaginary axis to the real axis. Demanding a proper functional Bayesian formulation of any analytic continuation method leads naturally to the stochastic sampling method (StochS) as the Bayesian method with the simplest prior, while it excludes the maximum entropy method and Tikhonov regularization. We present a new efficient algorithm for performing StochS that reduces computational times by orders of magnitude in comparison to earlier StochS methods. We apply the new algorithm to a wide variety of typical test cases: spectral functions and susceptibilities from DMFT and lattice QMC calculations. Results show that StochS performs well and is able to resolve sharp features in the spectrum.

  9. Can Halogen Enrichment in Reduced Enstatite Chondrites Provide Clues to Volatile Accretion in the Early Earth?

    Science.gov (United States)

    Clay, P. L.; Burgess, R.; Busemann, H.; Ruzié, L.; Joachim, B.; Ballentine, C.

    2013-12-01

    Understanding how the Earth obtained and ultimately retained its volatiles is important for our overall understanding of large scale planetary evolution. Numerous models exist for the heterogeneous accretion of volatiles to early Earth, but accounting for all elements through accretion of typical planetary building blocks (e.g., CI chondrites) is difficult. Proto-planetary collisions resulting in the accretion of volatile-poor material under reducing conditions followed by accretion of volatile-rich material under oxidizing conditions has been suggested in such models [e.g., 1]. The heavy halogens (Cl, Br and I), a group of moderately volatile elements, are excellent tracers of planetary processing due to their low abundance and incompatible nature. Therefore characterizing halogen abundance and distribution in materials that accreted to form the planets, e.g., primitive meteorites, is crucial. One group of primitive meteorites, the enstatite chondrites (EC's), are amongst the most reduced materials in the solar system as evidenced by their unique mineral assemblage. Yet despite forming under ultra-reducing conditions, they are enriched in the moderately volatile elements, such as the halogens. The ECs are of particular interest owing to their oxygen isotopic composition which plots along the terrestrial fractionation line, linking them isotopically to the Earth-Moon system. These samples can thus potentially provide clues on the accretion of moderately volatile element rich material under reducing conditions, such as it may have existed during the early stages of Earth's accretion. Chlorine, Br and I concentrations in ECs were determined through step-heating small neutron-irradiated samples (0.3 to 3.3 mg) and measured by mass spectrometry using the noble gas proxy isotopes 38ArCl/Cl, 80KrBr/Br and 128XeI/I. The EH chondrites are consistently enriched in the heavy halogens (up to 330 ppm Cl, 2290 ppb Br and 180 ppb I), compared to other ordinary and carbonaceous

  10. Evaluation of 10 aliphatic halogenated hydrocarbons in the mouse bone marrow micronucleus test.

    Science.gov (United States)

    Crebelli, R; Carere, A; Leopardi, P; Conti, L; Fassio, F; Raiteri, F; Barone, D; Ciliutti, P; Cinelli, S; Vericat, J A

    1999-03-01

    Ten halogenated aliphatic hydrocarbons (carbon tetrachloride, 1-chlorohexane, 2,3-dichlorobutane, 1,2-dichloroethane, 1,2-dichloroethylene, 1,3-dichloropropane, hexachloroethane, 1,1,2-trichloroethane, 1,2,3-trichloropropane and 1,1,3-trichloropropene), previously assayed in genetic assays in fungi, were evaluated in the mouse bone marrow micronucleus test in order to assess their genotoxicity in vivo. All chemicals were administered once i.p. at 40 and 70-80% of their respective LD50 to male and female CD-1 mice, 24 and 48 h before killing. All treatments produced evident clinical symptoms, but no marked depression of bone marrow proliferation. No statistically significant increases in the incidence of micronucleated polychromatic erythrocytes over the control values were observed at any sampling time with any of the 10 halogenated hydrocarbons assayed. The comparison of the results obtained in this study with the findings provided by in vitro micronucleus assays on the same chemicals, reported by other authors, indicate that mouse bone marrow is weakly sensitive to the genotoxic effects induced by halogenated hydrocarbons in other test systems. This suggests that the role of such an assay in carcinogen screening may be questionable for this chemical class. An examination of mouse bone marrow micronucleus test results with the halogenated aliphatic hydrocarbons classified as carcinogens by IARC supports this conclusion.

  11. Five-point Element Scheme of Finite Analytic Method for Unsteady Groundwater Flow

    Institute of Scientific and Technical Information of China (English)

    Xiang Bo; Mi Xiao; Ji Changming; Luo Qingsong

    2007-01-01

    In order to improve the finite analytic method's adaptability for irregular unit, by using coordinates rotation technique this paper establishes a five-point element scheme of finite analytic method. It not only solves unsteady groundwater flow equation but also gives the boundary condition. This method can be used to calculate the three typical questions of groundwater. By compared with predecessor's computed result, the result of this method is more satisfactory.

  12. Copper-catalyzed recycling of halogen activating groups via 1,3-halogen migration.

    Science.gov (United States)

    Grigg, R David; Van Hoveln, Ryan; Schomaker, Jennifer M

    2012-10-03

    A Cu(I)-catalyzed 1,3-halogen migration reaction effectively recycles an activating group by transferring bromine or iodine from a sp(2) to a benzylic carbon with concomitant borylation of the Ar-X bond. The resulting benzyl halide can be reacted in the same vessel under a variety of conditions to form an additional carbon-heteroatom bond. Cross-over experiments using an isotopically enriched bromide source support intramolecular transfer of Br. The reaction is postulated to proceed via a Markovnikov hydrocupration of the o-halostyrene, oxidative addition of the resulting Cu(I) complex into the Ar-X bond, reductive elimination of the new sp(3) C-X bond, and final borylation of an Ar-Cu(I) species to turn over the catalytic cycle.

  13. [Near infrared light irradiator using halogen lamp].

    Science.gov (United States)

    Ide, Yasuo

    2012-07-01

    The practical electric light bulb was invented by Thomas Alva Edison in 1879. Halogen lamp is the toughest and brightest electric light bulb. With light filter, it is used as a source of near infrared light. Super Lizer and Alphabeam are made as near infrared light irradiator using halogen lamp. The light emmited by Super Lizer is linear polarized near infrared light. The wave length is from 600 to 1,600 nm and strongest at about 1,000 nm. Concerning Super Lizer, there is evidence of analgesic effects and normalization of the sympathetic nervous system. Super Lizer has four types of probes. SG type is used for stellate ganglion irradiation. B type is used for narrow area irradiation. C and D types are for broad area irradiation. The output of Alphabeam is not polarized. The wave length is from 700 to 1,600 nm and the strongest length is about 1,000nm. Standard attachment is used for spot irradiation. Small attachment is used for stellate ganglion irradiation. Wide attachment is used for broad area irradiation. The effects of Alphabeam are thought to be similar to that of Super Lizer.

  14. Directory of Analytical Methods, Department 1820

    International Nuclear Information System (INIS)

    Whan, R.E.

    1986-01-01

    The Materials Characterization Department performs chemical, physical, and thermophysical analyses in support of programs throughout the Laboratories. The department has a wide variety of techniques and instruments staffed by experienced personnel available for these analyses, and we strive to maintain near state-of-the-art technology by continued updates. We have prepared this Directory of Analytical Methods in order to acquaint you with our capabilities and to help you identify personnel who can assist with your analytical needs. The descriptions of the various capabilities are requester-oriented and have been limited in length and detail. Emphasis has been placed on applications and limitations with notations of estimated analysis time and alternative or related techniques. A short, simplified discussion of underlying principles is also presented along with references if more detail is desired. The contents of this document have been organized in the order: bulky analysis, microanalysis, surface analysis, optical and thermal property measurements

  15. Tuning the electronic structure of graphene through alkali metal and halogen atom intercalation

    Science.gov (United States)

    Ahmad, Sohail; Miró, Pere; Audiffred, Martha; Heine, Thomas

    2018-04-01

    The deposition, intercalation and co-intercalation of heavy alkali metals and light halogens atoms in graphene mono- and bilayers have been studied using first principles density-functional calculations. Both the deposition and the intercalation of alkali metals gives rise to n-type doping due to the formation of M+-C- pairs. The co-intercalation of a 1:1 ratio of alkali metals and halogens derives into the formation of ionic pairs among the intercalated species, unaltering the electronic structure of the layered material.

  16. A Comparison of the Shear Bond Strength of Orthodontic Brackets Bonded With Light-Emitting Diode and Halogen Light-Curing Units

    Directory of Open Access Journals (Sweden)

    SM. Abtahi

    2006-09-01

    Full Text Available Statement of the problem: Various methods such as light emitting diode (LED have been used to enhance the polymerization of resin-based orthodontic adhesives. There is a lack of information on the advantages and disadvantages of different light curing systems.Purpose: The aim of this study was to compare the effect of LED and halogen light curing systems on the shear bond strength of orthodontic brackets.Materials and Methods: Forty extracted human premolars were etched with 37% phosphoric acid and cleansed with water spray and air dried. The sealant was applied on the tooth surface and the brackets were bonded using Transbond adhesive (3M Unitek,Monrovia, Calif. Adhesives were cured for 40 and 20 seconds with halogen (Blue Light, APOZA, Taiwan and LED (Blue dent, Smart, Yugoslavia light-curing systems,respectively. Specimens were thermocycled 2500 times (from 5 to 55 °C and the shear bond strength of the adhesive system was evaluated with an Universal testing machine (Zwick GmbH, Ulm, Germany at a crosshead speed of 1 mm/min until the bracketswere detached from the tooth. Adhesive remnant index (ARI scores were determined after bracket failure. The data were submitted to statistical analysis, using Mann-Whitney analysis and t-test.Results: No significant difference was found in bond strength between the LED and halogen groups (P=0.12. A significant difference was not observed in the adhesive remnant index scores between the two groups (P=0.97.Conclusion: Within the limitations of this in vitro study, the shear bond strength of resin-based orthodontic adhesives cured with a LED was statistically equivalent to those cured with a conventional halogen-based unit. LED light-curing units can be suggested for the polymerization of orthodontic bonding adhesives.

  17. Methods of analytical check for highly pure tungsten

    International Nuclear Information System (INIS)

    Miklin, D.G.; Karpov, Yu.A.; Orlova, V.A.

    1993-01-01

    The review is devoted to the methods of high-purity tungsten analysis. Current trends in the development of this branch of analytical chemistry are considered. Application of both instrument mass-spectrometry analysis and optico-spectral, activation methods and mass-spectrometry ones with inductively-bound plasma in combination with preliminary isolation of the basis and impurity concentration is expected to be the most actual

  18. Pyrrolizidine alkaloids in honey: comparison of analytical methods

    NARCIS (Netherlands)

    Kempf, M.; Wittig, M.; Reinhard, A.; Ohe, von der K.; Blacquière, T.; Raezke, K.P.; Michel, R.; Schreier, P.; Beuerle, T.

    2011-01-01

    Pyrrolizidine alkaloids (PAs) are a structurally diverse group of toxicologically relevant secondary plant metabolites. Currently, two analytical methods are used to determine PA content in honey. To achieve reasonably high sensitivity and selectivity, mass spectrometry detection is demanded. One

  19. Long-Term Prediction of Satellite Orbit Using Analytical Method

    Directory of Open Access Journals (Sweden)

    Jae-Cheol Yoon

    1997-12-01

    Full Text Available A long-term prediction algorithm of geostationary orbit was developed using the analytical method. The perturbation force models include geopotential upto fifth order and degree and luni-solar gravitation, and solar radiation pressure. All of the perturbation effects were analyzed by secular variations, short-period variations, and long-period variations for equinoctial elements such as the semi-major axis, eccentricity vector, inclination vector, and mean longitude of the satellite. Result of the analytical orbit propagator was compared with that of the cowell orbit propagator for the KOREASAT. The comparison indicated that the analytical solution could predict the semi-major axis with an accuarcy of better than ~35meters over a period of 3 month.

  20. The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates.

    Science.gov (United States)

    Dureckova, Hana; Woo, Tom K; Udachin, Konstantin A; Ripmeester, John A; Alavi, Saman

    2017-10-13

    Clathrate hydrate phases of Cl 2 and Br 2 guest molecules have been known for about 200 years. The crystal structure of these phases was recently re-determined with high accuracy by single crystal X-ray diffraction. In these structures, the water oxygen-halogen atom distances are determined to be shorter than the sum of the van der Waals radii, which indicates the action of some type of non-covalent interaction between the dihalogens and water molecules. Given that in the hydrate phases both lone pairs of each water oxygen atom are engaged in hydrogen bonding with other water molecules of the lattice, the nature of the oxygen-halogen interactions may not be the standard halogen bonds characterized recently in the solid state materials and enzyme-substrate compounds. The nature of the halogen-water interactions for the Cl 2 and Br 2 molecules in two isolated clathrate hydrate cages has recently been studied with ab initio calculations and Natural Bond Order analysis (Ochoa-Resendiz et al. J. Chem. Phys. 2016, 145, 161104). Here we present the results of ab initio calculations and natural localized molecular orbital analysis for Cl 2 and Br 2 guests in all cage types observed in the cubic structure I and tetragonal structure I clathrate hydrates to characterize the orbital interactions between the dihalogen guests and water. Calculations with isolated cages and cages with one shell of coordinating molecules are considered. The computational analysis is used to understand the nature of the halogen bonding in these materials and to interpret the guest positions in the hydrate cages obtained from the X-ray crystal structures.

  1. Molecular Engineering of Non-Halogenated Solution-Processable Bithiazole based Electron Transport Polymeric Semiconductors

    KAUST Repository

    Fu, Boyi

    2015-04-01

    The electron deficiency and trans planar conformation of bithiazole is potentially beneficial for the electron transport performance of organic semiconductors. However, the incorporation of bithiazole into polymers through a facile synthetic strategy remains a challenge. Herein, 2,2’-bithiazole was synthesized in one step and copolymerized with dithienyldiketopyrrolopyrrole to afford poly(dithienyldiketopyrrolopyrrole-bithiazole), PDBTz. PDBTz exhibited electron mobility reaching 0.3 cm2V-1s-1 in organic field-effect transistor (OFET) configuration; this contrasts with a recently discussed isoelectronic conjugated polymer comprising an electron rich bithiophene and dithienyldiketopyrrolopyrrole, which displays merely hole transport characteristics. This inversion of charge carrier transport characteristics confirms the significant potential for bithiazole in the development of electron transport semiconducting materials. Branched 5-decylheptacyl side chains were incorporated into PDBTz to enhance polymer solubility, particularly in non-halogenated, more environmentally compatible solvents. PDBTz cast from a range of non-halogenated solvents exhibited film morphologies and field-effect electron mobility similar to those cast from halogenated solvents.

  2. Molecular Engineering of Non-Halogenated Solution-Processable Bithiazole based Electron Transport Polymeric Semiconductors

    KAUST Repository

    Fu, Boyi; Wang, Cheng-Yin; Rose, Bradley Daniel; Jiang, Yundi; Chang, Mincheol; Chu, Ping-Hsun; Yuan, Zhibo; Fuentes-Hernandez, Canek; Bernard, Kippelen; Bredas, Jean-Luc; Collard, David M.; Reichmanis, Elsa

    2015-01-01

    The electron deficiency and trans planar conformation of bithiazole is potentially beneficial for the electron transport performance of organic semiconductors. However, the incorporation of bithiazole into polymers through a facile synthetic strategy remains a challenge. Herein, 2,2’-bithiazole was synthesized in one step and copolymerized with dithienyldiketopyrrolopyrrole to afford poly(dithienyldiketopyrrolopyrrole-bithiazole), PDBTz. PDBTz exhibited electron mobility reaching 0.3 cm2V-1s-1 in organic field-effect transistor (OFET) configuration; this contrasts with a recently discussed isoelectronic conjugated polymer comprising an electron rich bithiophene and dithienyldiketopyrrolopyrrole, which displays merely hole transport characteristics. This inversion of charge carrier transport characteristics confirms the significant potential for bithiazole in the development of electron transport semiconducting materials. Branched 5-decylheptacyl side chains were incorporated into PDBTz to enhance polymer solubility, particularly in non-halogenated, more environmentally compatible solvents. PDBTz cast from a range of non-halogenated solvents exhibited film morphologies and field-effect electron mobility similar to those cast from halogenated solvents.

  3. The gas-chromatographic and gas-chromatographic-mass-spectrometric identification of halogen-containing organic compounds

    Science.gov (United States)

    Gidaspov, B. V.; Zenkevich, I. G.; Rodin, A. A.

    1989-09-01

    The problem of identifying halogen-containing organic compounds in their gas-chromatographic and gas-chromatographic-mass-spectrometric (GC-MS) determination in different materials has been examined. Particular attention has been paid not to the complete characterisation of methods for carrying out this analysis but to the most important problem of increasing the selectivity at the stages of sampling, separation, and interpretation of the gas-chromatographic and GC-MS information. The bibliography contains 292 references.

  4. Mercury and halogens in coal: Chapter 2

    Science.gov (United States)

    Kolker, Allan; Quick, Jeffrey C.; Granite, Evan J.; Pennline, Henry W.; Senior, Constance L.

    2014-01-01

    Apart from mercury itself, coal rank and halogen content are among the most important factors inherent in coal that determine the proportion of mercury captured by conventional controls during coal combustion. This chapter reviews how mercury in coal occurs, gives available concentration data for mercury in U.S. and international commercial coals, and provides an overview of the natural variation in halogens that influence mercury capture. Three databases, the U.S. Geological Survey coal quality (USGS COALQUAL) database for in-ground coals, and the 1999 and 2010 U.S. Environmental Protection Agency (EPA) Information Collection Request (ICR) databases for coals delivered to power stations, provide extensive results for mercury and other parameters that are compared in this chapter. In addition to the United States, detailed characterization of mercury is available on a nationwide basis for China, whose mean values in recent compilations are very similar to the United States in-ground mean of 0.17 ppm mercury. Available data for the next five largest producers (India, Australia, South Africa, the Russian Federation, and Indonesia) are more limited and with the possible exceptions of Australia and the Russian Federation, do not allow nationwide means for mercury in coal to be calculated. Chlorine in coal varies as a function of rank and correspondingly, depth of burial. As discussed elsewhere in this volume, on a proportional basis, bromine is more effective than chlorine in promoting mercury oxidation in flue gas and capture by conventional controls. The ratio of bromine to chlorine in coal is indicative of the proportion of halogens present in formation waters within a coal basin. This ratio is relatively constant except in coals that have interacted with deep-basin brines that have reached halite saturation, enriching residual fluids in bromine. Results presented here help optimize mercury capture by conventional controls and provide a starting point for

  5. Halogenated hydrocarbons - an environmental problem

    Energy Technology Data Exchange (ETDEWEB)

    Schoeler, H F; Thofern, E

    1984-01-01

    The paper provides a survey of the incidence of highly volatile halogenated hydrocarbons in ground, surface and drinking water as well as in the snows of Western Germany. Almost the entire production of chlorinated solvents is released into the environment. The absorption media are mostly soil, water and atmosphere. Whereas in the atmosphere elimination reactions take place, solvents that have passed the soil get into the ground water owing to their persistence and can cause considerable pollutions of drinking water. Moreover haloforms may occur in drinking water, which are produced during chlorine disinfection of pre-treated water.

  6. An analytical-numerical comprehensive method for optimizing the fringing magnetic field

    International Nuclear Information System (INIS)

    Xiao Meiqin; Mao Naifeng

    1991-01-01

    The criterion of optimizing the fringing magnetic field is discussed, and an analytical-numerical comprehensive method for realizing the optimization is introduced. The method mentioned above consists of two parts, the analytical part calculates the field of the shims, which corrects the fringing magnetic field by using uniform magnetizing method; the numerical part fulfils the whole calculation of the field distribution by solving the equation of magnetic vector potential A within the region covered by arbitrary triangular meshes with the aid of finite difference method and successive over relaxation method. On the basis of the method, the optimization of the fringing magnetic field for a large-scale electromagnetic isotope separator is finished

  7. FORECASTING PILE SETTLEMENT ON CLAYSTONE USING NUMERICAL AND ANALYTICAL METHODS

    Directory of Open Access Journals (Sweden)

    Ponomarev Andrey Budimirovich

    2016-06-01

    Full Text Available In the article the problem of designing pile foundations on claystones is reviewed. The purpose of this paper is comparative analysis of the analytical and numerical methods for forecasting the settlement of piles on claystones. The following tasks were solved during the study: 1 The existing researches of pile settlement are analyzed; 2 The characteristics of experimental studies and the parameters for numerical modeling are presented, methods of field research of single piles’ operation are described; 3 Calculation of single pile settlement is performed using numerical methods in the software package Plaxis 2D and analytical method according to the requirements SP 24.13330.2011; 4 Experimental data is compared with the results of analytical and numerical calculations; 5 Basing on these results recommendations for forecasting pile settlement on claystone are presented. Much attention is paid to the calculation of pile settlement considering the impacted areas in ground space beside pile and the comparison with the results of field experiments. Basing on the obtained results, for the prediction of settlement of single pile on claystone the authors recommend using the analytical method considered in SP 24.13330.2011 with account for the impacted areas in ground space beside driven pile. In the case of forecasting the settlement of single pile on claystone by numerical methods in Plaxis 2D the authors recommend using the Hardening Soil model considering the impacted areas in ground space beside the driven pile. The analyses of the results and calculations are presented for examination and verification; therefore it is necessary to continue the research work of deep foundation at another experimental sites to improve the reliability of the calculation of pile foundation settlement. The work is of great interest for geotechnical engineers engaged in research, design and construction of pile foundations.

  8. Modern methods in analytical acoustics lecture notes

    CERN Document Server

    Crighton, D G; Williams, J E Ffowcs; Heckl, M; Leppington, F G

    1992-01-01

    Modern Methods in Analytical Acoustics considers topics fundamental to the understanding of noise, vibration and fluid mechanisms. The series of lectures on which this material is based began by some twenty five years ago and has been developed and expanded ever since. Acknowledged experts in the field have given this course many times in Europe and the USA. Although the scope of the course has widened considerably, the primary aim of teaching analytical techniques of acoustics alongside specific areas of wave motion and unsteady fluid mechanisms remains. The distinguished authors of this volume are drawn from Departments of Acoustics, Engineering of Applied Mathematics in Berlin, Cambridge and London. Their intention is to reach a wider audience of all those concerned with acoustic analysis than has been able to attend the course.

  9. 40 CFR 63.2465 - What requirements must I meet for process vents that emit hydrogen halide and halogen HAP or HAP...

    Science.gov (United States)

    2010-07-01

    ... process vents that emit hydrogen halide and halogen HAP or HAP metals? 63.2465 Section 63.2465 Protection... and halogen HAP or HAP metals? (a) You must meet each emission limit in Table 3 to this subpart that... section. (b) If any process vents within a process emit hydrogen halide and halogen HAP, you must...

  10. OPTIMAL METHOD FOR PREPARATION OF SILICATE ROCK SAMPLES FOR ANALYTICAL PURPOSES

    Directory of Open Access Journals (Sweden)

    Maja Vrkljan

    2004-12-01

    Full Text Available The purpose of this study was to determine an optimal dissolution method for silicate rock samples for further analytical purposes. Analytical FAAS method of determining cobalt, chromium, copper, nickel, lead and zinc content in gabbro sample and geochemical standard AGV-1 has been applied for verification. Dissolution in mixtures of various inorganic acids has been tested, as well as Na2CO3 fusion technique. The results obtained by different methods have been compared and dissolution in the mixture of HNO3 + HF has been recommended as optimal.

  11. Converting a conventional wired-halogen illuminated indirect ophthalmoscope to a wireless-light emitting diode illuminated indirect ophthalmoscope in less than 1000/- rupees.

    Science.gov (United States)

    Kothari, Mihir; Kothari, Kedar; Kadam, Sanjay; Mota, Poonam; Chipade, Snehal

    2015-01-01

    To report the "do it yourself" method of converting an existing wired-halogen indirect ophthalmoscope (IO) to a wireless-light emitting diode (LED) IO and report the preferences of the patients and the ophthalmologists. In this prospective observational study, a conventional IO was converted to wireless-LED IO using easily available, affordable electrical components. Conventional and the converted IO were then used to perform photo-stress test and take the feedback of subjects and the ophthalmologists regarding its handling and illumination characteristics. The cost of conversion to wireless-LED was 815/- rupees. Twenty-nine subjects, mean age 34.3 [formula in text] 10 years with normal eyes were recruited in the study. Between the two illumination systems, there was no statistical difference in the magnitude of the visual acuity loss and the time to recovery of acuity and the bleached vision on photo-stress test, although the visual recovery was clinically faster with LED illumination. The heat sensation was more with halogen illumination than the LED (P = 0.009). The ophthalmologists rated wireless-LED IO higher than wired-halogen IO on the handling, examination comfort, patient's visual comfort and quality of the image. Twenty-two (81%) ophthalmologists wanted to change over to wireless-LED IO. Converting to wireless-LED IO is easy, cost-effective and preferred over a wired-halogen indirect ophthalmoscope.

  12. Analytic Methods Used in Quality Control in a Compounding Pharmacy.

    Science.gov (United States)

    Allen, Loyd V

    2017-01-01

    Analytical testing will no doubt become a more important part of pharmaceutical compounding as the public and regulatory agencies demand increasing documentation of the quality of compounded preparations. Compounding pharmacists must decide what types of testing and what amount of testing to include in their quality-control programs, and whether testing should be done in-house or outsourced. Like pharmaceutical compounding, analytical testing should be performed only by those who are appropriately trained and qualified. This article discusses the analytical methods that are used in quality control in a compounding pharmacy. Copyright© by International Journal of Pharmaceutical Compounding, Inc.

  13. Analytical maximum-likelihood method to detect patterns in real networks

    International Nuclear Information System (INIS)

    Squartini, Tiziano; Garlaschelli, Diego

    2011-01-01

    In order to detect patterns in real networks, randomized graph ensembles that preserve only part of the topology of an observed network are systematically used as fundamental null models. However, the generation of them is still problematic. Existing approaches are either computationally demanding and beyond analytic control or analytically accessible but highly approximate. Here, we propose a solution to this long-standing problem by introducing a fast method that allows one to obtain expectation values and standard deviations of any topological property analytically, for any binary, weighted, directed or undirected network. Remarkably, the time required to obtain the expectation value of any property analytically across the entire graph ensemble is as short as that required to compute the same property using the adjacency matrix of the single original network. Our method reveals that the null behavior of various correlation properties is different from what was believed previously, and is highly sensitive to the particular network considered. Moreover, our approach shows that important structural properties (such as the modularity used in community detection problems) are currently based on incorrect expressions, and provides the exact quantities that should replace them.

  14. EPA's analytical methods for water: The next generation

    International Nuclear Information System (INIS)

    Hites, R.A.; Budde, W.L.

    1991-01-01

    By the late 1970s, it had become clear to EPA that organic compounds were polluting many of the nation's waters. By 1977, as a result of a lawsuit by several environmentally concerned plaintiffs, EPA had focused on a list of 114 'priority' organic pollutants. Its long-term goal was the regulation of specific compounds that were found to pose significant environmental problems, a daunting task. Tens of thousands of samples needed to be measured by hundreds of different laboratories. Clearly, there were concerns about the comparability of data among laboratories. The result was a series of laboratory-based analytical 'methods.' These EPA methods are detailed, step-by-step directions (recipes) that describe everything the analyst needs to know to complete a satisfactory analysis. During the 1970s the first set of methods was developed; this was the '600 series' for the analysis of organic compounds in wastewater. In 1979 and the 1980s, a set of '500 series' methods, focusing on drinking water, was developed. By now, many of the 500 and 600 series methods are in widespread use, and it is clear that there are considerably overlaps among the methods in terms of both procedures and analytes. Indiana University was asked by EPA to consider the question, 'Is it possible to revise or eliminate some of the 500 and 600 series methods and effect a savings of time and money?' This and related questions were studied and recommendations were developed

  15. Application of capability indices and control charts in the analytical method control strategy.

    Science.gov (United States)

    Oliva, Alexis; Llabres Martinez, Matías

    2017-08-01

    In this study, we assessed the usefulness of control charts in combination with the process capability indices, C pm and C pk , in the control strategy of an analytical method. The traditional X-chart and moving range chart were used to monitor the analytical method over a 2-year period. The results confirmed that the analytical method is in-control and stable. Different criteria were used to establish the specifications limits (i.e. analyst requirements) for fixed method performance (i.e. method requirements). If the specification limits and control limits are equal in breadth, the method can be considered "capable" (C pm  = 1), but it does not satisfy the minimum method capability requirements proposed by Pearn and Shu (2003). Similar results were obtained using the C pk index. The method capability was also assessed as a function of method performance for fixed analyst requirements. The results indicate that the method does not meet the requirements of the analytical target approach. A real-example data of a SEC with light-scattering detection method was used as a model whereas previously published data were used to illustrate the applicability of the proposed approach. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Compound deterioration properties of non-halogen flame-resisting cables

    International Nuclear Information System (INIS)

    Yamamoto, Yasuaki; Yagyu, Hideki; Onishi, Takao; Kamiharako, Shinji

    1984-01-01

    Conventional flame-resisting cables release harmful gas such as hydrogen chloride and smoke on burning. To improve this disadvantage, the cables for nuclear power plants using new non-halogen flame-resisting insulating material have been developed. In this experiment, the non-halogen flame-resisting cables were subjected to the environmental test with varying test conditions. The test conditions included the order of exposure (heat treatment, γ-ray irradiation and steam exposure) and dose rate. After the environmental test, the mechanical and electrical properties of the samples were measured. In all test conditions, the samples did not crack in bending, and withstood the bending and withstand-voltage in-water test. The tensile strength and a.c. breakdown voltage did not change, and were stable. The elongation decreased greatly, but maintained the value of about 100 %, and the volumetric resistivity decreased by only one figure. It was confirmed that these cables were able to withstand various environmental tests. (Yoshitake, I.)

  17. Composes inter-halogenes sous pression: etude des transformations structurales dans le monobromure d'iode sous forme dense

    Science.gov (United States)

    Bouchard, Alexandre

    La famille des composes halogenes et inter-halogenes representent des solides moleculaires adoptant des phases denses communes avec des solides moleculaires diatomiques comme l'azote et l'hydrogene. Parmi les transformations structurales et electroniques induites sous haute pression et observees dans ces solides, on note, entre autres, la dissociation moleculaire et la metallisation. De plus, l'etude des phases denses de l'iode a permis recemment l'observation d'une structure cristalline possedant une modulation dite incommensurable, c'est-a-dire une modulation possedant une periodicite differente de celle de la structure cristalline, jetant ainsi une lumiere nouvelle sur le processus de dissociation moleculaire dans les solides halogenes. Dans ce memoire, on propose d'etudier les changements structuraux dans monobromure d'iode (IBr), un compose inter-halogene possedant des proprietes structurales semblables a celles de deux composes halogenes, soit l'iode (I 2) et le brome (Br2) sous leur forme solide. Des experiences de diffraction des rayons X de poudres en utilisant un rayonnement synchrotron ont ete realisees a temperature ambiante sur l'IBr en variant la pression jusqu'aux environs de 60 GPa. La nature chimique particuliere du compose IBr a necessite la mise au point de techniques de chargement d'echantillon destinees a preserver l'integrite chimique de la substance utilisee. On rapporte egalement l'observation d'une phase de l'IBr presentant une modulation incommensurable. Les phases observees dans l'IBr permettent d'etablir des paralleles avec les phases denses rapportees dans I2 et Br2 par le biais d'un modele phenomenologique decrivant la sequence structurale des solides halogenes sous forme condensee.

  18. Development of halogen-free flame-retardant cable for nuclear power plant. 2

    International Nuclear Information System (INIS)

    Matsumoto, Tetsuo; Kimura, Hitoshi; Ishii, Nobuhisa

    1997-01-01

    Halogen-free flame-retardant cables were developed for PWR nuclear power stations. It was confirmed that the developed cables possess flame retardant property, corrosion resistance, low toxicity and low smoke generation, and withstand the normal operation in the environment in PWR containment vessels for 60 years and loss of coolant accident. In the advancement of LWR technology, it is important to improve the reliability of machinery and equipment, to extend the period of continuous operation, to optimize the operation cycle and to improve the maintenance of plants. By improving halogen-free flame-retardant material and applying it to the cables for nuclear power stations, it can contribute to the above purposes. The required characteristics of these cables are explained, and the targets of development are power cables, control cables, instrumentation cables and insulated wires which do not contain halogen. The basic material is polyolefin, in which flame retardant magnesium hydroxide and the agent for improving radiation resistance are mixed. The corrosive property and toxicity of gases, smoke generation and the prevention of spread of flame when the cables burn and the durability in environment were evaluated. (K.I.)

  19. Development of an enzymatic fiber-optic biosensor for detection of halogenated hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Bidmanova, Sarka; Chaloupkova, Radka; Damborsky, Jiri; Prokop, Zbynek [Masaryk University, Loschmidt Laboratories, Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment, Faculty of Science, Brno (Czech Republic)

    2010-11-15

    An enzyme-based biosensor was developed by co-immobilization of purified enzyme haloalkane dehalogenase (EC 3.8.1.5) and a fluorescence pH indicator on the tip of an optical fiber. Haloalkane dehalogenase catalyzes hydrolytic dehalogenation of halogenated aliphatic hydrocarbons, which is accompanied by a pH change influencing the fluorescence of the indicator. The pH sensitivity of several fluorescent dyes was evaluated. The selected indicator 5(6)-carboxyfluorescein was conjugated with bovine serum albumin and its reaction was tested under different immobilization conditions. The biosensor was prepared by cross-linking of the conjugate in tandem with haloalkane dehalogenase using glutaraldehyde vapor. The biosensor, stored for 24 h in 50 mM phosphate buffer (pH 7.5) prior to measurement, was used after 15 min of equilibration, the halogenated compound was added, and the response was monitored for 30 min. Calibration of the biosensor with 1,2-dibromoethane and 3-chloro-2-(chloromethyl)-1-propene showed an excellent linear dependence, with detection limits of 0.133 and 0.014 mM, respectively. This biosensor provides a new tool for continuous in situ monitoring of halogenated environmental pollutants. (orig.)

  20. Effects of halogens on interactions between a reduced TiO{sub 2} (110) surface and noble metal atoms: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Tada, Kohei, E-mail: k-tada@aist.go.jp [Department of Chemistry, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka, 560-0043 (Japan); Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31, Midorigaoka, Ikeda, Osaka, 563-8577 (Japan); Koga, Hiroaki [Element Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo Ohara, Nishikyo, Kyoto, 615-8245 (Japan); Hayashi, Akihide; Kondo, Yudai; Kawakami, Takashi; Yamanaka, Shusuke [Department of Chemistry, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka, 560-0043 (Japan); Okumura, Mitsutaka [Department of Chemistry, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka, 560-0043 (Japan); Element Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo Ohara, Nishikyo, Kyoto, 615-8245 (Japan)

    2017-07-31

    Highlights: • We investigated the halogen effect on the interactions of noble metals with TiO{sub 2}. • Halogen atoms inhibit electron transfer from TiO{sub 2} to noble metals. • Iodine stabilizes the adsorption of noble metals especially for Ag and Cu. • Electron transfer from the TiO{sub 2} is effective in anchoring Au and Pt atoms. • Covalent interaction with the support is effective in anchoring Ag and Cu atoms. - Abstract: Using DFT calculation, we investigate the effects of halogens on the interactions between rutile TiO{sub 2} (110) and noble metal atoms (Au, Ag, Cu, Pt, and Pd). Fluorine, chlorine, and bromine atoms occupy the oxygen defect sites of TiO{sub 2}, decreasing the stability of noble metal atoms on the surface. This decrease occurs because the halogens inhibit electron transfer from TiO{sub 2} to the noble metal atoms; the electron transfer from reduced TiO{sub 2} to the noble metal atom stabilizes the noble metal atom adsorption. In contrast, iodine strengthens the interactions between TiO{sub 2} and some noble metal atoms, namely Ag and Cu. This stabilization occurs because of the covalent interaction between iodine-doped TiO{sub 2} and the noble metal atom. Therefore, the stabilization is explained well by chemical hardness. This result suggests that iodine-doping of a TiO{sub 2} surface would be an effective method for the preparation of highly stabilized noble metal clusters.

  1. Analytical chromatography. Methods, instrumentation and applications

    International Nuclear Information System (INIS)

    Yashin, Ya I; Yashin, A Ya

    2006-01-01

    The state-of-the-art and the prospects in the development of main methods of analytical chromatography, viz., gas, high performance liquid and ion chromatographic techniques, are characterised. Achievements of the past 10-15 years in the theory and general methodology of chromatography and also in the development of new sorbents, columns and chromatographic instruments are outlined. The use of chromatography in the environmental control, biology, medicine, pharmaceutics, and also for monitoring the quality of foodstuffs and products of chemical, petrochemical and gas industries, etc. is considered.

  2. The Emergence of the Analytical Method

    DEFF Research Database (Denmark)

    Plum, Maja

    2012-01-01

    accountability, visibility and documentation. It is argued that pedagogy is generated as a sequential and unit-specified way of working on the production of ‘the learning child’, forming a time- and material-optimising approach. Hereby, the nursery teacher, as a daily scientific researcher, comes to serve...... the nation by an ongoing observational intervention, producing the learning foundation for the entrepreneurial citizen, and thus the nation as a knowledge society in a globalised world. This is what this article terms the emergence of the analytical method....

  3. An analytical optimization method for electric propulsion orbit transfer vehicles

    International Nuclear Information System (INIS)

    Oleson, S.R.

    1993-01-01

    Due to electric propulsion's inherent propellant mass savings over chemical propulsion, electric propulsion orbit transfer vehicles (EPOTVs) are a highly efficient mode of orbit transfer. When selecting an electric propulsion device (ion, MPD, or arcjet) and propellant for a particular mission, it is preferable to use quick, analytical system optimization methods instead of time intensive numerical integration methods. It is also of interest to determine each thruster's optimal operating characteristics for a specific mission. Analytical expressions are derived which determine the optimal specific impulse (Isp) for each type of electric thruster to maximize payload fraction for a desired thrusting time. These expressions take into account the variation of thruster efficiency with specific impulse. Verification of the method is made with representative electric propulsion values on a LEO-to-GEO mission. Application of the method to specific missions is discussed

  4. N-Oxide-N-oxide interactions and Cl...Cl halogen bonds in pentachloropyridine N-oxide: the many-body approach to interactions in the crystal state.

    Science.gov (United States)

    Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J; Wojtulewski, Sławomir; Palusiak, Marcin

    2018-02-01

    Pentachloropyridine N-oxide, C 5 Cl 5 NO, crystallizes in the monoclinic space group P2 1 /c. In the crystal structure, molecules are linked by C-Cl...Cl halogen bonds into infinite ribbons extending along the crystallographic [100] direction. These molecular aggregates are further stabilized by very short intermolecular N-oxide-N-oxide interactions into herringbone motifs. Computations based on quantum chemistry methods allowed for a more detailed description of the N-oxide-N-oxide interactions and Cl...Cl halogen bonds. For this purpose, Hirshfeld surface analysis and the many-body approach to interaction energy were applied.

  5. Performance analysis of photoresistor and phototransistor for automotive’s halogen and xenon bulbs light output

    Science.gov (United States)

    Rammohan, A.; Kumar, C. Ramesh

    2017-11-01

    Illumination of any light is measured using a different kind of calibrated equipment’s available in the market such as a goniometer, spectral radiometer, photometer, Lux meter and camera based systems which directly display the illumination of automotive headlights light distribution in the unit of lux, foot-candles, lumens/sq. ft. and Lambert etc., In this research, we dealt with evaluating the photo resistor or Light Dependent Resistor (LDR) and phototransistor whether it is useful for sensing light patterns of Automotive Halogen and Xenon bulbs. The experiments are conducted during night hours under complete dark space. We have used the headlamp setup available in TATA SUMO VICTA vehicle in the Indian market and conducted the experiments separately for Halogen and Xenon bulbs under low and high beam operations at various degrees and test points within ten meters of distance. Also, we have compared the light intensity of halogen and xenon bulbs to prove the highest light intensity between halogen and Xenon bulbs. After doing a rigorous test with these two sensors it is understood both are good to sensing beam pattern of automotive bulbs and even it is good if we use an array of sensors or a mixed combination of sensors for measuring illumination purposes under perfect calibrations.

  6. 40 CFR Table 3 to Subpart Ffff of... - Emission Limits for Hydrogen Halide and Halogen HAP Emissions or HAP Metals Emissions From...

    Science.gov (United States)

    2010-07-01

    ... Halogen HAP Emissions or HAP Metals Emissions From Process Vents 3 Table 3 to Subpart FFFF of Part 63... to Subpart FFFF of Part 63—Emission Limits for Hydrogen Halide and Halogen HAP Emissions or HAP... following table that applies to your process vents that contain hydrogen halide and halogen HAP emissions or...

  7. A first course in ordinary differential equations analytical and numerical methods

    CERN Document Server

    Hermann, Martin

    2014-01-01

    This book presents a modern introduction to analytical and numerical techniques for solving ordinary differential equations (ODEs). Contrary to the traditional format—the theorem-and-proof format—the book is focusing on analytical and numerical methods. The book supplies a variety of problems and examples, ranging from the elementary to the advanced level, to introduce and study the mathematics of ODEs. The analytical part of the book deals with solution techniques for scalar first-order and second-order linear ODEs, and systems of linear ODEs—with a special focus on the Laplace transform, operator techniques and power series solutions. In the numerical part, theoretical and practical aspects of Runge-Kutta methods for solving initial-value problems and shooting methods for linear two-point boundary-value problems are considered. The book is intended as a primary text for courses on the theory of ODEs and numerical treatment of ODEs for advanced undergraduate and early graduate students. It is assumed t...

  8. The effect of halogen light stimulation on duration of ultrasound parameters of biophysical profile: a randomized clinical trial.

    Science.gov (United States)

    Hanafi, Mohammad Ghasem; Sahraeizadeh, Aliakbar

    2018-02-22

    The objective is to assess if fetal halogen light stimulation can reduce the time needed to obtain a normal biophysical profile (BPP). Patients scheduled for a BPP and who satisfied the inclusion criteria were prospectively randomized to halogen light stimulation and no stimulation groups. The study group was exposed to handheld halogen light for 10 s whenever fetal breathing, movement, or tone was absent through the first 5 min of BPP. The time required to achieve complete BPP score was recorded. In patients with complete BPP score who had delivery within 1 week after the test, perinatal morbidity was examined. A total of 598 patients were randomized (light = 302, no light = 296). There was no difference between the two groups in terms of gestational age, maternal age, body mass index, and indication for BPP except for preterm labor (light: 9%, no light: 4%, p = 0.03). Among the patients who had a normal BPP score (n = 507), the mean (light: 7.1 ± 6 min, no light: 12.3 ± 8 min, p BPP score was significantly less in the light stimulation group than the no stimulation group. Perinatal outcomes were not different between groups who had delivery during the first week after BPP. Fetal halogen light stimulation can be utilized to reduce the time needed to complete a BPP. However, further studies should be conducted in order to determine the effect of this method on decreasing non-reassuring test results. The study was submitted to the Registry of Clinical Trials on 04/20/2017 (IRCT2017041633470N1). After IRCT registration on 06/07/2017, we recruited patients from 06/08/2017 till 10/15/2017.

  9. Protection of halogenated DNA from strand breakage and sister-chromatid exchange induced by the topoisomerase I inhibitor camptothecin

    International Nuclear Information System (INIS)

    Orta, Manuel Luis; Mateos, Santiago; Cantero, Gloria; Wolff, Lisa J.; Cortes, Felipe

    2008-01-01

    The fundamental nuclear enzyme DNA topoisomerase I (topo I), cleaves the double-stranded DNA molecule at preferred sequences within its recognition/binding sites. We have recently reported that when cells incorporate halogenated nucleosides analogues of thymidine into DNA, it interferes with normal chromosome segregation, as shown by an extraordinarily high yield of endoreduplication, and results in a protection against DNA breakage induced by the topo II poison m-AMSA [F. Cortes, N. Pastor, S. Mateos, I. Dominguez, The nature of DNA plays a role in chromosome segregation: endoreduplication in halogen-substituted chromosomes, DNA Repair 2 (2003) 719-726; G. Cantero, S. Mateos, N. Pastor; F. Cortes, Halogen substitution of DNA protects from poisoning of topoisomerase II that results in DNA double-strand breaks (DSBs), DNA Repair 5 (2006) 667-674]. In the present investigation, we have assessed whether the presence of halogenated nucleosides in DNA diminishes the frequency of interaction of topo I with DNA and thus the frequency with which the stabilisation of cleavage complexes by the topo I poison camptothecin (CPT) takes place, in such a way that it protects from chromosome breakage and sister-chromatid exchange. This protective effect is shown to parallel a loss in halogen-substituted cells of the otherwise CPT-increased catalytic activity bound to DNA

  10. Pharmacological evaluation of halogenated and non-halogenated arylpiperazin-1-yl-ethyl-benzimidazoles as D(2) and 5-HT(2A) receptor ligands.

    Science.gov (United States)

    Tomić, Mirko; Vasković, Djurdjica; Tovilović, Gordana; Andrić, Deana; Penjišević, Jelena; Kostić-Rajačić, Sladjana

    2011-05-01

    Five groups of previously synthesized and initially screened non-substituted and 4-halogenated arylpiperazin-1-yl-ethyl-benzimidazoles were estimated for their in-vitro binding affinities at the rat D(2) , 5-HT(2A) , and α(1) -adrenergic receptors. Among all these compounds, 2-methoxyphenyl and 2-chlorophenyl piperazines demonstrate the highest affinities for the tested receptors. The effects of 4-halogenation of benzimidazoles reveal that substitution with bromine may greatly increase the affinity of the compounds for the studied receptors, while the effect of substitution with chlorine is less remarkable. Most of the tested components show 5-HT(2A)/D(2) pK(i) binding ratios slightly above or less than 1, while only 4-chloro-6-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-1H-benzimidazole expresses an appropriate higher binding ratio (1.14), which was indicated for atypical neuroleptics. This compound exhibits a non-cataleptic action in rats and prevents d-amphetamine-induced hyperlocomotion in mice, which suggest its atypical antipsychotic potency. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Use of scientometrics to assess nuclear and other analytical methods

    International Nuclear Information System (INIS)

    Lyon, W.S.

    1986-01-01

    Scientometrics involves the use of quantitative methods to investigate science viewed as an information process. Scientometric studies can be useful in ascertaining which methods have been most employed for various analytical determinations as well as for predicting which methods will continue to be used in the immediate future and which appear to be losing favor with the analytical community. Published papers in the technical literature are the primary source materials for scientometric studies; statistical methods and computer techniques are the tools. Recent studies have included growth and trends in prompt nuclear analysis impact of research published in a technical journal, and institutional and national representation, speakers and topics at several IAEA conferences, at modern trends in activation analysis conferences, and at other non-nuclear oriented conferences. Attempts have also been made to predict future growth of various topics and techniques. 13 refs., 4 figs., 17 tabs

  12. Use of scientometrics to assess nuclear and other analytical methods

    Energy Technology Data Exchange (ETDEWEB)

    Lyon, W.S.

    1986-01-01

    Scientometrics involves the use of quantitative methods to investigate science viewed as an information process. Scientometric studies can be useful in ascertaining which methods have been most employed for various analytical determinations as well as for predicting which methods will continue to be used in the immediate future and which appear to be losing favor with the analytical community. Published papers in the technical literature are the primary source materials for scientometric studies; statistical methods and computer techniques are the tools. Recent studies have included growth and trends in prompt nuclear analysis impact of research published in a technical journal, and institutional and national representation, speakers and topics at several IAEA conferences, at modern trends in activation analysis conferences, and at other non-nuclear oriented conferences. Attempts have also been made to predict future growth of various topics and techniques. 13 refs., 4 figs., 17 tabs.

  13. Prediction of polymer flooding performance using an analytical method

    International Nuclear Information System (INIS)

    Tan Czek Hoong; Mariyamni Awang; Foo Kok Wai

    2001-01-01

    The study investigated the applicability of an analytical method developed by El-Khatib in polymer flooding. Results from a simulator UTCHEM and experiments were compared with the El-Khatib prediction method. In general, by assuming a constant viscosity polymer injection, the method gave much higher recovery values than the simulation runs and the experiments. A modification of the method gave better correlation, albeit only oil production. Investigation is continuing on modifying the method so that a better overall fit can be obtained for polymer flooding. (Author)

  14. A box model study on photochemical interactions between VOCs and reactive halogen species in the marine boundary layer

    Directory of Open Access Journals (Sweden)

    K. Toyota

    2004-01-01

    Full Text Available A new chemical scheme is developed for the multiphase photochemical box model SEAMAC (size-SEgregated Aerosol model for Marine Air Chemistry to investigate photochemical interactions between volatile organic compounds (VOCs and reactive halogen species in the marine boundary layer (MBL. Based primarily on critically evaluated kinetic and photochemical rate parameters as well as a protocol for chemical mechanism development, the new scheme has achieved a near-explicit description of oxidative degradation of up to C3-hydrocarbons (CH4, C2H6, C3H8, C2H4, C3H6, and C2H2 initiated by reactions with OH radicals, Cl- and Br-atoms, and O3. Rate constants and product yields for reactions involving halogen species are taken from the literature where available, but the majority of them need to be estimated. In particular, addition reactions of halogen atoms with alkenes will result in forming halogenated organic intermediates, whose photochemical loss rates are carefully evaluated in the present work. Model calculations with the new chemical scheme reveal that the oceanic emissions of acetaldehyde (CH3CHO and alkenes (especially C3H6 are important factors for regulating reactive halogen chemistry in the MBL by promoting the conversion of Br atoms into HBr or more stable brominated intermediates in the organic form. The latter include brominated hydroperoxides, bromoacetaldehyde, and bromoacetone, which sequester bromine from a reactive inorganic pool. The total mixing ratio of brominated organic species thus produced is likely to reach 10-20% or more of that of inorganic gaseous bromine species over wide regions over the ocean. The reaction between Br atoms and C2H2 is shown to be unimportant for determining the degree of bromine activation in the remote MBL. These results imply that reactive halogen chemistry can mediate a link between the oceanic emissions of VOCs and the behaviors of compounds that are sensitive to halogen chemistry such as dimethyl

  15. Four groups of new aromatic halogenated disinfection byproducts: effect of bromide concentration on their formation and speciation in chlorinated drinking water.

    Science.gov (United States)

    Pan, Yang; Zhang, Xiangru

    2013-02-05

    Bromide is naturally present in source waters worldwide. Chlorination of drinking water can generate a variety of chlorinated and brominated disinfection byproducts (DBPs). Although substantial efforts have been made to examine the effect of bromide concentration on the formation and speciation of halogenated DBPs, almost all previous studies have focused on trihalomethanes and haloacetic acids. Given that about 50% of total organic halogen formed in chlorination remains unknown, it is still unclear how bromide concentration affects the formation and speciation of the new/unknown halogenated DBPs. In this study, chlorinated drinking water samples with different bromide concentrations were prepared, and a novel approach-precursor ion scan using ultra performance liquid chromatography/electrospray ionization-triple quadrupole mass spectrometry-was adopted for the detection and identification of polar halogenated DBPs in these water samples. With this approach, 11 new putative aromatic halogenated DBPs were identified, and they were classified into four groups: dihalo-4-hydroxybenzaldehydes, dihalo-4-hydroxybenzoic acids, dihalo-salicylic acids, and trihalo-phenols. A mechanism for the formation of the four groups of new aromatic halogenated DBPs was proposed. It was found that increasing the bromide concentration shifted the entire polar halogenated DBPs as well as the four groups of new DBPs from being less brominated to being more brominated; these new aromatic halogenated DBPs might be important intermediate DBPs formed in drinking water chlorination. Moreover, the speciation of the four groups of new DBPs was modeled: the speciation patterns of the four groups of new DBPs well matched those determined from the model equations, and the reactivity differences between HOBr and HOCl in reactions forming the four groups of new DBPs were larger than those in reactions forming trihalomethanes and haloacetic acids.

  16. A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

    Science.gov (United States)

    Poznański, Jarosław; Poznańska, Anna; Shugar, David

    2014-01-01

    Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

  17. Groundwater Seepage Estimation into Amirkabir Tunnel Using Analytical Methods and DEM and SGR Method

    OpenAIRE

    Hadi Farhadian; Homayoon Katibeh

    2015-01-01

    In this paper, groundwater seepage into Amirkabir tunnel has been estimated using analytical and numerical methods for 14 different sections of the tunnel. Site Groundwater Rating (SGR) method also has been performed for qualitative and quantitative classification of the tunnel sections. The obtained results of above mentioned methods were compared together. The study shows reasonable accordance with results of the all methods unless for two sections of tunnel. In these t...

  18. UV-visible and resonance Raman spectroscopy of halogen molecules in clathrate hydrates

    Energy Technology Data Exchange (ETDEWEB)

    Janda, K.C.; Kerenskaya, G.; Goldsheleger, I.U.; Apkarian, V.A.; Fleischer, E.B. [California Univ., Irvine, CA (United States). Dept. of Chemistry

    2008-07-01

    Resonance Raman spectroscopy was used to study halogen clathrate hydrate solids. In particular, this paper presented an ultraviolet-visible spectra for a polycrystalline sample of chlorine clathrate hydrate and two single crystal samples of bromine clathrate hydrate. UV-visible spectroscopy was used to study the interactions between the halogen guest molecule and the host water lattice. The spectrum for chlorine hydrate had a strong temperature dependence, while the spectra for bromine clathrate hydrate single crystals had a stable cubic type 2 structure as well as a tetragonal structure. A metastable cubic type 1 structure was also observed. Resonance Raman spectroscopy showed how the molecules fit into the host cages. 25 refs., 2 tabs., 7 figs.

  19. Attosecond Time Delay in Photoionization of Noble-Gas and Halogen Atoms

    Directory of Open Access Journals (Sweden)

    Liang-Wen Pi

    2018-02-01

    Full Text Available Ultrafast processes are now accessible on the attosecond time scale due to the availability of ultrashort XUV laser pulses. Noble-gas and halogen atoms remain important targets due to their giant dipole resonance and Cooper minimum. Here, we calculate photoionization cross section, asymmetry parameter and Wigner time delay using the time-dependent local-density approximation (TDLDA, which includes the electron correlation effects. Our results are consistent with experimental data and other theoretical calculations. The asymmetry parameter provides an extra layer of access to the phase information of the photoionization processes. We find that halogen atoms bear a strong resemblance on cross section, asymmetry parameter and time delay to their noble-gas neighbors. Our predicted time delay should provide a guidance for future experiments on those atoms and related molecules.

  20. Waste Tank Organic Safety Program: Analytical methods development. Progress report, FY 1994

    International Nuclear Information System (INIS)

    Campbell, J.A.; Clauss, S.A.; Grant, K.E.

    1994-09-01

    The objectives of this task are to develop and document extraction and analysis methods for organics in waste tanks, and to extend these methods to the analysis of actual core samples to support the Waste Tank organic Safety Program. This report documents progress at Pacific Northwest Laboratory (a) during FY 1994 on methods development, the analysis of waste from Tank 241-C-103 (Tank C-103) and T-111, and the transfer of documented, developed analytical methods to personnel in the Analytical Chemistry Laboratory (ACL) and 222-S laboratory. This report is intended as an annual report, not a completed work

  1. SYNTHESIS AND STUDY OF HALOGENATED BENZYLAMIDES OF SOME ISOCYCLIC AND HETEROCYCLIC ACIDS AS POTENTIAL ANTICONVULSANTS.

    Science.gov (United States)

    Strupińska, Marzanna; Rostafińska-Suchar, Grażyna; Pirianowicz-Chaber, Elżbieta; Grabczuk, Mateusz; Józwenko, Magdalena; Kowalczyk, Hubert; Szuba, Joanna; Wójcicka, Monika; Chen, Tracy; Mazurek, Aleksander P

    2015-01-01

    A series of potential anticonvulsants have been synthesized. There are eight fluorobenzylamides and three chlorobenzylamides of isocyclic or heterocyclic acids. Two not halogenated benzylamides were also synthesized to compare the effect of halogenation. The aim of the research performed was to evaluate whether halogenation of the mother structure is able to improve its anticonvulsant activity. The compounds were tested in Anticonvulsant Screening Project (ASP) of Antiepileptic Drug Development Program (ADDP) of NIH. Compound 1 showed MES ED50 = 80.32 mg/kg, PI = 3.16. Compound 7 showed CKM ED50 = 56.72 mg/kg. Compound 8 showed MES ED50 = 34.23 mg/kg and scPTZ ED50 > 300 mg/kg, PI = 8.53.Compound 13 showed 6Hz ED50 = 78.96, PI = 3.37. The results indicate that fluorination does not improve activity, whereas chlorination in our experiment even reduces it.

  2. Tank 48H Waste Composition and Results of Investigation of Analytical Methods

    Energy Technology Data Exchange (ETDEWEB)

    Walker , D.D. [Westinghouse Savannah River Company, AIKEN, SC (United States)

    1997-04-02

    This report serves two purposes. First, it documents the analytical results of Tank 48H samples taken between April and August 1996. Second, it describes investigations of the precision of the sampling and analytical methods used on the Tank 48H samples.

  3. Literature Review on Processing and Analytical Methods for ...

    Science.gov (United States)

    Report The purpose of this report was to survey the open literature to determine the current state of the science regarding the processing and analytical methods currently available for recovery of F. tularensis from water and soil matrices, and to determine what gaps remain in the collective knowledge concerning F. tularensis identification from environmental samples.

  4. An analytical method of estimating Value-at-Risk on the Belgrade Stock Exchange

    Directory of Open Access Journals (Sweden)

    Obadović Milica D.

    2009-01-01

    Full Text Available This paper presents market risk evaluation for a portfolio consisting of shares that are continuously traded on the Belgrade Stock Exchange, by applying the Value-at-Risk model - the analytical method. It describes the manner of analytical method application and compares the results obtained by implementing this method at different confidence levels. Method verification was carried out on the basis of the failure rate that demonstrated the confidence level for which this method was acceptable in view of the given conditions.

  5. An Analytical Method of Auxiliary Sources Solution for Plane Wave Scattering by Impedance Cylinders

    DEFF Research Database (Denmark)

    Larsen, Niels Vesterdal; Breinbjerg, Olav

    2004-01-01

    Analytical Method of Auxiliary Sources solutions for plane wave scattering by circular impedance cylinders are derived by transformation of the exact eigenfunction series solutions employing the Hankel function wave transformation. The analytical Method of Auxiliary Sources solution thus obtained...

  6. Is there theoretical evidence for mutual influence between halogen

    Indian Academy of Sciences (India)

    Based on many-body analysis, two and three-body terms of interaction energies have a positive contribution to the total interaction energy. It was found that the amount of charge transfer in the triads is higher than that in the corresponding dyads. AIM analyses showed that the halogen and pnicogen-hydride bonds in the ...

  7. Continuous Analytical Performances Monitoring at the On-Site Laboratory through Proficiency, Inter-Laboratory Testing and Inter-Comparison Analytical Methods

    International Nuclear Information System (INIS)

    Duhamel, G.; Decaillon, J.-G.; Dashdondog, S.; Kim, C.-K.; Toervenyi, A.; Hara, S.; Kato, S.; Kawaguchi, T.; Matsuzawa, K.

    2015-01-01

    Since 2008, as one measure to strengthen its quality management system, the On-Site Laboratory for nuclear safeguards at the Rokkasho Reprocessing Plant, has increased its participation in domestic and international proficiency and inter-laboratory testing for the purpose of determining analytical method accuracy, precision and robustness but also to support method development and improvement. This paper provides a description of the testing and its scheduling. It presents the way the testing was optimized to cover most of the analytical methods at the OSL. The paper presents the methodology used for the evaluation of the obtained results based on Analysis of variance (ANOVA). Results are discussed with respect to random, systematic and long term systematic error. (author)

  8. A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

    Directory of Open Access Journals (Sweden)

    Jarosław Poznański

    Full Text Available Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

  9. Analytical Energy Gradients for Excited-State Coupled-Cluster Methods

    Science.gov (United States)

    Wladyslawski, Mark; Nooijen, Marcel

    The equation-of-motion coupled-cluster (EOM-CC) and similarity transformed equation-of-motion coupled-cluster (STEOM-CC) methods have been firmly established as accurate and routinely applicable extensions of single-reference coupled-cluster theory to describe electronically excited states. An overview of these methods is provided, with emphasis on the many-body similarity transform concept that is the key to a rationalization of their accuracy. The main topic of the paper is the derivation of analytical energy gradients for such non-variational electronic structure approaches, with an ultimate focus on obtaining their detailed algebraic working equations. A general theoretical framework using Lagrange's method of undetermined multipliers is presented, and the method is applied to formulate the EOM-CC and STEOM-CC gradients in abstract operator terms, following the previous work in [P.G. Szalay, Int. J. Quantum Chem. 55 (1995) 151] and [S.R. Gwaltney, R.J. Bartlett, M. Nooijen, J. Chem. Phys. 111 (1999) 58]. Moreover, the systematics of the Lagrange multiplier approach is suitable for automation by computer, enabling the derivation of the detailed derivative equations through a standardized and direct procedure. To this end, we have developed the SMART (Symbolic Manipulation and Regrouping of Tensors) package of automated symbolic algebra routines, written in the Mathematica programming language. The SMART toolkit provides the means to expand, differentiate, and simplify equations by manipulation of the detailed algebraic tensor expressions directly. The Lagrangian multiplier formulation establishes a uniform strategy to perform the automated derivation in a standardized manner: A Lagrange multiplier functional is constructed from the explicit algebraic equations that define the energy in the electronic method; the energy functional is then made fully variational with respect to all of its parameters, and the symbolic differentiations directly yield the explicit

  10. Analytical chemistry methods for boron carbide absorber material. [Standard

    Energy Technology Data Exchange (ETDEWEB)

    DELVIN WL

    1977-07-01

    This standard provides analytical chemistry methods for the analysis of boron carbide powder and pellets for the following: total C and B, B isotopic composition, soluble C and B, fluoride, chloride, metallic impurities, gas content, water, nitrogen, and oxygen. (DLC)

  11. Review and evaluation of spark source mass spectrometry as an analytical method

    International Nuclear Information System (INIS)

    Beske, H.E.

    1981-01-01

    The analytical features and most important fields of application of spark source mass spectrometry are described with respect to the trace analysis of high-purity materials and the multielement analysis of technical alloys, geochemical and cosmochemical, biological and radioactive materials, as well as in environmental analysis. Comparisons are made to other analytical methods. The distribution of the method as well as opportunities for contract analysis are indicated and developmental tendencies discussed. (orig.) [de

  12. An interactive website for analytical method comparison and bias estimation.

    Science.gov (United States)

    Bahar, Burak; Tuncel, Ayse F; Holmes, Earle W; Holmes, Daniel T

    2017-12-01

    Regulatory standards mandate laboratories to perform studies to ensure accuracy and reliability of their test results. Method comparison and bias estimation are important components of these studies. We developed an interactive website for evaluating the relative performance of two analytical methods using R programming language tools. The website can be accessed at https://bahar.shinyapps.io/method_compare/. The site has an easy-to-use interface that allows both copy-pasting and manual entry of data. It also allows selection of a regression model and creation of regression and difference plots. Available regression models include Ordinary Least Squares, Weighted-Ordinary Least Squares, Deming, Weighted-Deming, Passing-Bablok and Passing-Bablok for large datasets. The server processes the data and generates downloadable reports in PDF or HTML format. Our website provides clinical laboratories a practical way to assess the relative performance of two analytical methods. Copyright © 2017 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.

  13. An analytic method for S-expansion involving resonance and reduction

    Energy Technology Data Exchange (ETDEWEB)

    Ipinza, M.C.; Penafiel, D.M. [Departamento de Fisica, Universidad de Concepcion (Chile); DISAT, Politecnico di Torino (Italy); Istituto Nazionale di Fisica Nucleare (INFN), Sezione di Torino (Italy); Lingua, F. [DISAT, Politecnico di Torino (Italy); Ravera, L. [DISAT, Politecnico di Torino (Italy); Istituto Nazionale di Fisica Nucleare (INFN), Sezione di Torino (Italy)

    2016-11-15

    In this paper we describe an analytic method able to give the multiplication table(s) of the set(s) involved in an S-expansion process (with either resonance or 0{sub S}-resonant-reduction) for reaching a target Lie (super)algebra from a starting one, after having properly chosen the partitions over subspaces of the considered (super)algebras. This analytic method gives us a simple set of expressions to find the subset decomposition of the set(s) involved in the process. Then, we use the information coming from both the initial (super)algebra and the target one for reaching the multiplication table(s) of the mentioned set(s). Finally, we check associativity with an auxiliary computational algorithm, in order to understand whether the obtained set(s) can describe semigroup(s) or just abelian set(s) connecting two (super)algebras. We also give some interesting examples of application, which check and corroborate our analytic procedure and also generalize some result already presented in the literature. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Analytical method used for intermediate products in continuous distillation of furfural

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Z.L.; Jia, M.; Wang, L.J.; Deng, Y.X.

    1981-01-01

    During distillation of furfural, analysis of main components in the crude furfural condensate and intermediate products is very important. Since furfural and methylfurfural are homologous and both furfural and acetone contain a carbonyl group, components in the sample must be separated before analysis. An improved analytical method has been studied, the accuracy and precision of which would meet the requirement of industrial standards. The analytical procedure was provided as follows: to determine the furfural content with gravimetric method of barbituric acid; to determine the methanol content with dichromate method after precipitating furfural and acetone, and distilling the liquid for analysis; and to determine the methylfurfural content with bromide-bromate method, which can be used only in the sample containing higher content of methylfurfural. For the sample in low content, the gas-liquid chromatographic method can be used. 7 references.

  15. Method of sections in analytical calculations of pneumatic tires

    Science.gov (United States)

    Tarasov, V. N.; Boyarkina, I. V.

    2018-01-01

    Analytical calculations in the pneumatic tire theory are more preferable in comparison with experimental methods. The method of section of a pneumatic tire shell allows to obtain equations of intensities of internal forces in carcass elements and bead rings. Analytical dependencies of intensity of distributed forces have been obtained in tire equator points, on side walls (poles) and pneumatic tire bead rings. Along with planes in the capacity of secant surfaces cylindrical surfaces are used for the first time together with secant planes. The tire capacity equation has been obtained using the method of section, by means of which a contact body is cut off from the tire carcass along the contact perimeter by the surface which is normal to the bearing surface. It has been established that the Laplace equation for the solution of tasks of this class of pneumatic tires contains two unknown values that requires the generation of additional equations. The developed computational schemes of pneumatic tire sections and new equations allow to accelerate the pneumatic tire structure improvement process during engineering.

  16. Laboratory Investigations of Stratospheric Halogen Chemistry

    Science.gov (United States)

    Wine, Paul H.; Nicovich, J. Michael; Stickel, Robert E.; Hynes, Anthony J.

    1997-01-01

    A final report for the NASA-supported project on laboratory investigations of stratospheric halogen chemistry is presented. In recent years, this project has focused on three areas of research: (1) kinetic, mechanistic, and thermochemical studies of reactions which produce weakly bound chemical species of atmospheric interest; (2) development of flash photolysis schemes for studying radical-radical reactions of stratospheric interest; and (3) photochemistry studies of interest for understanding stratospheric chemistry. The first section of this paper contains a discussion of work which has not yet been published. All subsequent chapters contain reprints of published papers that acknowledge support from this grant.

  17. Synthesis of 4-Halogenated 3-Fluoro-6-methoxyquinolines: Key Building Blocks for the Synthesis of Antibiotics

    DEFF Research Database (Denmark)

    Flagstad, Thomas; Petersen, Mette Terp; Hinnerfeldt, Daniel Michael

    2014-01-01

    A practical and scalable 4-step route is presented for the synthesis of 4-bromo-3-fluoro-6-methoxyoquinoline and 3-fluoro-4-iodo-6-methoxyoquinoline from readily available 2,4-dichloro-3-fluoroquinoline with an overall yield of 81-85%. Halogenated quinoline building blocks have found much use in ...... in antimicrobial drug discovery, and the method reported here would be useful for the synthesis of these compounds. © Georg Thieme Verlag....

  18. Approximate Analytic Solutions for the Two-Phase Stefan Problem Using the Adomian Decomposition Method

    Directory of Open Access Journals (Sweden)

    Xiao-Ying Qin

    2014-01-01

    Full Text Available An Adomian decomposition method (ADM is applied to solve a two-phase Stefan problem that describes the pure metal solidification process. In contrast to traditional analytical methods, ADM avoids complex mathematical derivations and does not require coordinate transformation for elimination of the unknown moving boundary. Based on polynomial approximations for some known and unknown boundary functions, approximate analytic solutions for the model with undetermined coefficients are obtained using ADM. Substitution of these expressions into other equations and boundary conditions of the model generates some function identities with the undetermined coefficients. By determining these coefficients, approximate analytic solutions for the model are obtained. A concrete example of the solution shows that this method can easily be implemented in MATLAB and has a fast convergence rate. This is an efficient method for finding approximate analytic solutions for the Stefan and the inverse Stefan problems.

  19. 40 CFR 425.03 - Sulfide analytical methods and applicability.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 29 2010-07-01 2010-07-01 false Sulfide analytical methods and applicability. 425.03 Section 425.03 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS LEATHER TANNING AND FINISHING POINT SOURCE CATEGORY General Provisions...

  20. Elasto-plastic strain analysis by a semi-analytical method

    Indian Academy of Sciences (India)

    deformation problems following a semi-analytical method, incorporating the com- ..... The set of equations in (8) are non-linear in nature, which is solved by direct ...... Here, [K] and [M] are stiffness matrix and mass matrix which are of the form ...

  1. The Halogenated Metabolism of Brown Algae (Phaeophyta, Its Biological Importance and Its Environmental Significance

    Directory of Open Access Journals (Sweden)

    Stéphane La Barre

    2010-03-01

    Full Text Available Brown algae represent a major component of littoral and sublittoral zones in temperate and subtropical ecosystems. An essential adaptive feature of this independent eukaryotic lineage is the ability to couple oxidative reactions resulting from exposure to sunlight and air with the halogenations of various substrates, thereby addressing various biotic and abiotic stresses i.e., defense against predators, tissue repair, holdfast adhesion, and protection against reactive species generated by oxidative processes. Whereas marine organisms mainly make use of bromine to increase the biological activity of secondary metabolites, some orders of brown algae such as Laminariales have also developed a striking capability to accumulate and to use iodine in physiological adaptations to stress. We review selected aspects of the halogenated metabolism of macrophytic brown algae in the light of the most recent results, which point toward novel functions for iodide accumulation in kelps and the importance of bromination in cell wall modifications and adhesion properties of brown algal propagules. The importance of halogen speciation processes ranges from microbiology to biogeochemistry, through enzymology, cellular biology and ecotoxicology.

  2. A two-dimensional, semi-analytic expansion method for nodal calculations

    International Nuclear Information System (INIS)

    Palmtag, S.P.

    1995-08-01

    Most modern nodal methods used today are based upon the transverse integration procedure in which the multi-dimensional flux shape is integrated over the transverse directions in order to produce a set of coupled one-dimensional flux shapes. The one-dimensional flux shapes are then solved either analytically or by representing the flux shape by a finite polynomial expansion. While these methods have been verified for most light-water reactor applications, they have been found to have difficulty predicting the large thermal flux gradients near the interfaces of highly-enriched MOX fuel assemblies. A new method is presented here in which the neutron flux is represented by a non-seperable, two-dimensional, semi-analytic flux expansion. The main features of this method are (1) the leakage terms from the node are modeled explicitly and therefore, the transverse integration procedure is not used, (2) the corner point flux values for each node are directly edited from the solution method, and a corner-point interpolation is not needed in the flux reconstruction, (3) the thermal flux expansion contains hyperbolic terms representing analytic solutions to the thermal flux diffusion equation, and (4) the thermal flux expansion contains a thermal to fast flux ratio term which reduces the number of polynomial expansion functions needed to represent the thermal flux. This new nodal method has been incorporated into the computer code COLOR2G and has been used to solve a two-dimensional, two-group colorset problem containing uranium and highly-enriched MOX fuel assemblies. The results from this calculation are compared to the results found using a code based on the traditional transverse integration procedure

  3. The analytic regularization ζ function method and the cut-off method in Casimir effect

    International Nuclear Information System (INIS)

    Svaiter, N.F.; Svaiter, B.F.

    1990-01-01

    The zero point energy associated to a hermitian massless scalar field in the presence of perfectly reflecting plates in a three dimensional flat space-time is discussed. A new technique to unify two different methods - the ζ function and a variant of the cut-off method - used to obtain the so called Casimir energy is presented, and the proof of the analytic equivalence between both methods is given. (author)

  4. Development of CAD implementing the algorithm of boundary elements’ numerical analytical method

    Directory of Open Access Journals (Sweden)

    Yulia V. Korniyenko

    2015-03-01

    Full Text Available Up to recent days the algorithms for numerical-analytical boundary elements method had been implemented with programs written in MATLAB environment language. Each program had a local character, i.e. used to solve a particular problem: calculation of beam, frame, arch, etc. Constructing matrices in these programs was carried out “manually” therefore being time-consuming. The research was purposed onto a reasoned choice of programming language for new CAD development, allows to implement algorithm of numerical analytical boundary elements method and to create visualization tools for initial objects and calculation results. Research conducted shows that among wide variety of programming languages the most efficient one for CAD development, employing the numerical analytical boundary elements method algorithm, is the Java language. This language provides tools not only for development of calculating CAD part, but also to build the graphic interface for geometrical models construction and calculated results interpretation.

  5. Analytical method for reconstruction pin to pin of the nuclear power density distribution

    International Nuclear Information System (INIS)

    Pessoa, Paulo O.; Silva, Fernando C.; Martinez, Aquilino S.

    2013-01-01

    An accurate and efficient method for reconstructing pin to pin of the nuclear power density distribution, involving the analytical solution of the diffusion equation for two-dimensional neutron energy groups in homogeneous nodes, is presented. The boundary conditions used for analytic as solution are the four currents or fluxes on the surface of the node, which are obtained by Nodal Expansion Method (known as NEM) and four fluxes at the vertices of a node calculated using the finite difference method. The analytical solution found is the homogeneous distribution of neutron flux. Detailed distributions pin to pin inside a fuel assembly are estimated by the product of homogeneous flux distribution by local heterogeneous form function. Furthermore, the form functions of flux and power are used. The results obtained with this method have a good accuracy when compared with reference values. (author)

  6. Analytical method for reconstruction pin to pin of the nuclear power density distribution

    Energy Technology Data Exchange (ETDEWEB)

    Pessoa, Paulo O.; Silva, Fernando C.; Martinez, Aquilino S., E-mail: ppessoa@con.ufrj.br, E-mail: fernando@con.ufrj.br, E-mail: aquilino@imp.ufrj.br [Coordenacao dos Programas de Pos-Graduacao em Engenharia (COPPE/UFRJ), Rio de Janeiro, RJ (Brazil)

    2013-07-01

    An accurate and efficient method for reconstructing pin to pin of the nuclear power density distribution, involving the analytical solution of the diffusion equation for two-dimensional neutron energy groups in homogeneous nodes, is presented. The boundary conditions used for analytic as solution are the four currents or fluxes on the surface of the node, which are obtained by Nodal Expansion Method (known as NEM) and four fluxes at the vertices of a node calculated using the finite difference method. The analytical solution found is the homogeneous distribution of neutron flux. Detailed distributions pin to pin inside a fuel assembly are estimated by the product of homogeneous flux distribution by local heterogeneous form function. Furthermore, the form functions of flux and power are used. The results obtained with this method have a good accuracy when compared with reference values. (author)

  7. Analytical methods and laboratory facility for the Defense Waste Processing Facility

    International Nuclear Information System (INIS)

    Coleman, C.J.; Dewberry, R.A.; Lethco, A.J.; Denard, C.D.

    1985-01-01

    This paper describes the analytical methods, instruments, and laboratory that will support vitrification of defense waste. The Defense Waste Processing Facility (DWPF) is now being constructed at Savannah River Plant (SRP). Beginning in 1989, SRP high-level defense waste will be immobilized in borosilicate glass for disposal in a federal repository. The DWPF will contain an analytical laboratory for performing process control analyses. Additional analyses will be performed for process history and process diagnostics. The DWPF analytical facility will consist of a large shielded sampling cell, three shielded analytical cells, a laboratory for instrumental analysis and chemical separations, and a counting room. Special instrumentation is being designed for use in the analytical cells, including microwave drying/dissolution apparatus, and remote pipetting devices. The instrumentation laboratory will contain inductively coupled plasma, atomic absorption, Moessbauer spectrometers, a carbon analyzer, and ion chromatography equipment. Counting equipment will include intrinsic germanium detectors, scintillation counters, Phoswich alpha, beta, gamma detectors, and a low-energy photon detector

  8. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1980-February 14, 1981

    International Nuclear Information System (INIS)

    1981-02-01

    The stereochemistry of high energy 18 F, /sup 34m/Cl, and 76 Br substitution reactions involving enantiomeric molecules in the gas and condensed phase is studied. The gas to condensed state transition in halogen high energy chemistry, involving chlorine, bromine, and iodine activated by the (n,γ) and (I.T.) processes in halomethanes, saturated and unsaturated hydrocarbons is being investigated in more detail. Special attention is given to defining the nature of the enhancement yields in the condensed phase. High energy halogen reactions in liquid and frozen aqueous solutions of organic and biomolecular solutes are studied in an attempt to learn more about these reactions. The applications of high energy chemistry techniques and theory to neutron activation analysis of biological systems are being continued. Special attention is given to developing procedures for trace molecular determinations in biological systems. The applications of hot halogen atoms as indicators of solute-solute interactions in liquid and frozen aqueous solutions of halogenated bases and nucleosides are being developed. Experiments are designed to explain the mechanisms of the radioprotection offered biomolecular solutes trapped within the frozen ice lattice. Reactions of bromine and iodine activated by isomeric transition with halogenated biomolecular solutes in liquid and frozen aqueous solutions are studied. The high energy reactions of iodine with the isomers of pentene have been studied in low pressure gaseous systems employing additives and rare gas moderators and liquid systems. Reactivity of excited complex formation and structural effects of electrophilic iodine attack on the pi-bond systems are studied

  9. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1980-February 14, 1981

    Energy Technology Data Exchange (ETDEWEB)

    1981-02-01

    The stereochemistry of high energy /sup 18/F, /sup 34m/Cl, and /sup 76/Br substitution reactions involving enantiomeric molecules in the gas and condensed phase is studied. The gas to condensed state transition in halogen high energy chemistry, involving chlorine, bromine, and iodine activated by the (n,..gamma..) and (I.T.) processes in halomethanes, saturated and unsaturated hydrocarbons is being investigated in more detail. Special attention is given to defining the nature of the enhancement yields in the condensed phase. High energy halogen reactions in liquid and frozen aqueous solutions of organic and biomolecular solutes are studied in an attempt to learn more about these reactions. The applications of high energy chemistry techniques and theory to neutron activation analysis of biological systems are being continued. Special attention is given to developing procedures for trace molecular determinations in biological systems. The applications of hot halogen atoms as indicators of solute-solute interactions in liquid and frozen aqueous solutions of halogenated bases and nucleosides are being developed. Experiments are designed to explain the mechanisms of the radioprotection offered biomolecular solutes trapped within the frozen ice lattice. Reactions of bromine and iodine activated by isomeric transition with halogenated biomolecular solutes in liquid and frozen aqueous solutions are studied. The high energy reactions of iodine with the isomers of pentene have been studied in low pressure gaseous systems employing additives and rare gas moderators and liquid systems. Reactivity of excited complex formation and structural effects of electrophilic iodine attack on the pi-bond systems are studied.

  10. Frontier in nanoscale flows fractional calculus and analytical methods

    CERN Document Server

    Lewis, Roland; Liu, Hong-yan

    2014-01-01

    This ebook covers the basic properties of nanoscale flows, and various analytical and numerical methods for nanoscale flows and environmental flows. This ebook is a good reference not only for audience of the journal, but also for various communities in mathematics, nanotechnology and environmental science.

  11. Analytical method for determining colour intensities based on Cherenkov radiation colour quenching

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez-Gomez, C; Lopez-Gonzalez, J deD; Ferro-Garcia, M A [Univ. of Granada, Granada (Spain). Faculty of Sciences, Dept. of Inorganic Chemistry. Radiochemistry Section; Consejo Superior de Investigaciones Cientificas, Granada (Spain). Dept. of Chemical Research Coordinated Centre)

    1983-01-01

    A study was made for determining color intensities using as luminous non-monochromatic source produced by the Cherenkov emission in the walls of a glass capillary which acts as luminous source itself inside the colored solution to be evaluated. The reproducibility of this method has been compared with the spectrophotometric assay; the relative errors of both analytical methods have been calculated for different concentrations of congo red solution in the range of minimal error, according to Ringbom's criterion. The sensitivity of this analytical method has been studied for the two ..beta..-emitters employed: /sup 90/Sr//sup 90/Y and /sup 204/Tl.

  12. Origin Determination and Differentiation of Gelatin Species of Bovine, Porcine, and Piscine through Analytical Methods

    Directory of Open Access Journals (Sweden)

    Hatice Saadiye Eryılmaz

    2017-06-01

    Full Text Available Gelatin origin determination has been a crucial issue with respect to religion and health concerns. It is necessary to analyze the origin of gelatin with reliable methods to ensure not only consumer choices but also safety and legal requirements such as labeling. There are many analytical methods developed for detection and/or quantification of gelatin from different sources including bovine, porcine and piscine. These analytical methods can be divided into physicochemical, chromatographic, immunochemical, spectroscopic and molecular methods. Moreover, computational methods have been used in some cases consecutively to ensure sensitivity of the analytical methods. Every method has different advantages and limitations due to their own principles, applied food matrix and process conditions of material. The present review intends to give insight into novel analytical methods and perspectives that have been developed to differentiate porcine, bovine and piscine gelatins and to establish their authenticity. Almost every method can be succeeded in origin determination; however, it is a matter of sensitivity in that some researches fail to ensure sufficient differentiation.

  13. Neutron activation analysis for study of distribution patterns of organo-halogen pollutants in apple

    International Nuclear Information System (INIS)

    Zhang Hong; Luo Jialing; Sun Huibin; Chai Zhifang; Chinese Academy of Sciences, Beijing

    2007-01-01

    The distribution characteristics of organo-halogens in apple and their sources were studied by neutron activation analysis combined with statistical analysis. The results indicated that concentrations of organo-halogens in apple were in the order of organo-chlorine >> organo-bromine > organo-iodine, and concentrations of the organo-chlorine in four parts of apple were in the order of seed >> peel >> endocarp ≥ pulp. Also, the organo-chlorine, -bromine and-iodine in apple were found to have different sources. The latter two were mainly from naturally synthetic products by plant itself, while the former was mainly from anthropogenic pollutants. (authors)

  14. Halogen effect for improving high temperature oxidation resistance of Ti-50Al by anodization

    Science.gov (United States)

    Mo, Min-Hua; Wu, Lian-Kui; Cao, Hua-Zhen; Lin, Jun-Pin; Zheng, Guo-Qu

    2017-06-01

    The high temperature oxidation resistance of Ti-50Al was significantly improved via halogen effect which was achieved by anodizing in an ethylene glycol solution containing with fluorine ion. The anodized Ti-50Al with holes and micro-cracks could be self-repaired during oxidation at 1000 °C. The thickness of the oxide scale increases with the prolonging of oxidation time. On the basis of halogen effect for improving the high temperature oxidation resistance of Ti-50Al by anodization, only fluorine addition into the electrolyte can effectively improve the high temperature oxidation resistance of Ti-50Al.

  15. Modelling of packet traffic with matrix analytic methods

    DEFF Research Database (Denmark)

    Andersen, Allan T.

    1995-01-01

    BISDN network. The heuristic formula did not seem to yield substantially better results than already available approximations. Finally, some results for the finite capacity BMAP/G/1 queue have been obtained. The steady state probability vector of the embedded chain is found by a direct method where...... process. A heuristic formula for the tail behaviour of a single server queue fed by a superposition of renewal processes has been evaluated. The evaluation was performed by applying Matrix Analytic methods. The heuristic formula has applications in the Call Admission Control (CAC) procedure of the future...

  16. Boiling Heat Transfer to Halogenated Hydrocarbon Refrigerants

    Science.gov (United States)

    Yoshida, Suguru; Fujita, Yasunobu

    The current state of knowledge on heat transfer to boiling refrigerants (halogenated hydrocarbons) in a pool and flowing inside a horizontal tube is reviewed with an emphasis on information relevant to the design of refrigerant evaporators, and some recommendations are made for future research. The review covers two-phase flow pattern, heat transfer characteristics, correlation of heat transfer coefficient, influence of oil, heat transfer augmentation, boiling from tube-bundle, influence of return bend, burnout heat flux, film boiling, dryout and post-dryout heat transfer.

  17. Analytical methods manual for the Mineral Resource Surveys Program, U.S. Geological Survey

    Science.gov (United States)

    Arbogast, Belinda F.

    1996-01-01

    The analytical methods validated by the Mineral Resource Surveys Program, Geologic Division, is the subject of this manual. This edition replaces the methods portion of Open-File Report 90-668 published in 1990. Newer methods may be used which have been approved by the quality assurance (QA) project and are on file with the QA coordinator.This manual is intended primarily for use by laboratory scientists; this manual can also assist laboratory users to evaluate the data they receive. The analytical methods are written in a step by step approach so that they may be used as a training tool and provide detailed documentation of the procedures for quality assurance. A "Catalog of Services" is available for customer (submitter) use with brief listings of:the element(s)/species determined,method of determination,reference to cite,contact person,summary of the technique,and analyte concentration range.For a copy please contact the Branch office at (303) 236-1800 or fax (303) 236-3200.

  18. An analytical nodal method for time-dependent one-dimensional discrete ordinates problems

    International Nuclear Information System (INIS)

    Barros, R.C. de

    1992-01-01

    In recent years, relatively little work has been done in developing time-dependent discrete ordinates (S N ) computer codes. Therefore, the topic of time integration methods certainly deserves further attention. In this paper, we describe a new coarse-mesh method for time-dependent monoenergetic S N transport problesm in slab geometry. This numerical method preserves the analytic solution of the transverse-integrated S N nodal equations by constants, so we call our method the analytical constant nodal (ACN) method. For time-independent S N problems in finite slab geometry and for time-dependent infinite-medium S N problems, the ACN method generates numerical solutions that are completely free of truncation errors. Bsed on this positive feature, we expect the ACN method to be more accurate than conventional numerical methods for S N transport calculations on coarse space-time grids

  19. ESR studies of Bunsen-type methane-air flames. II. The effects of the addition of halogenated compounds to the secondary air on the hydrogen atoms in the flame

    Energy Technology Data Exchange (ETDEWEB)

    Noda, S; Fujimoto, S; Claesson, O; Yoshida, H

    1983-09-01

    Hydrogen atoms in a methane-air Bunsen-type flame were detected by the flame-in-cavity ESR method. The addition of a halogenated compound to the secondary air reduced the H-atom concentration linearly with an increase in additive concentration. These 8 halogenated compounds examined showed increased effectiveness in scavenging H atoms in this order: hydrochloric acid < dichlorodifluoromethane < chloroform < methyl chloride < methylene chloride < trichlorofluoromethane < carbon tetrachlorie < methyl bromide. The chemical effects of these additives on the combustion reactions agree well with the inhibitor indices for these compounds. 14 references, 3 figures.

  20. Survey of Technetium Analytical Production Methods Supporting Hanford Nuclear Materials Processing

    International Nuclear Information System (INIS)

    TROYER, G.L.

    1999-01-01

    This document provides a historical survey of analytical methods used for measuring 99 Tc in nuclear fuel reprocessing materials and wastes at Hanford. Method challenges including special sludge matrices tested are discussed. Special problems and recommendations are presented

  1. Gas-liquid partitioning of halogenated volatile organic compounds in aqueous cyclodextrin solutions

    Energy Technology Data Exchange (ETDEWEB)

    Ondo, Daniel; Barankova, Eva [Department of Physical Chemistry, Institute of Chemical Technology, Technicka 5, 166 28 Prague 6 (Czech Republic); Dohnal, Vladimir, E-mail: dohnalv@vscht.cz [Department of Physical Chemistry, Institute of Chemical Technology, Technicka 5, 166 28 Prague 6 (Czech Republic)

    2011-08-15

    Highlights: > Binding of halogenated VOCs with cyclodextrins examined through g-l partitioning. > Complex stabilities reflect host-guest size matching and hydrophobic interaction. > Presence of halogens in the guest molecule stabilizes the binding. > Thermodynamic origin of the binding varies greatly among the systems studied. > Results obey the guest-CD global enthalpy-entropy compensation relationship. - Abstract: Gas-liquid partitioning coefficients (K{sub GL}) were measured for halogenated volatile organic compounds (VOCs), namely 1-chlorobutane, methoxyflurane, pentafluoropropan-1-ol, heptafluorobutan-1-ol, {alpha},{alpha},{alpha}-trifluorotoluene, and toluene in aqueous solutions of natural {alpha}-, {beta}-, and {gamma}-cyclodextrins (CDs) at temperatures from (273.35 to 326.35) K employing the techniques of headspace gas chromatography and inert gas stripping. The binding constants of the 1:1 inclusion complex formation between the VOCs and CDs were evaluated from the depression of the VOCs volatility as a function of CD concentration. The host-guest size matching and the hydrophobic interaction concept were used to rationalize the observed widely different affinity of the VOC-CD pairs to form the inclusion complex. The enthalpic and entropic component of the standard Gibbs free energy of complex formation as derived from the temperature dependence of the binding constant indicate the thermodynamic origin of the binding to vary greatly among the systems studied, but follow the global enthalpy-entropy compensation relationships reported previously in the literature.

  2. Analytical Evaluation of Beam Deformation Problem Using Approximate Methods

    DEFF Research Database (Denmark)

    Barari, Amin; Kimiaeifar, A.; Domairry, G.

    2010-01-01

    The beam deformation equation has very wide applications in structural engineering. As a differential equation, it has its own problem concerning existence, uniqueness and methods of solutions. Often, original forms of governing differential equations used in engineering problems are simplified......, and this process produces noise in the obtained answers. This paper deals with the solution of second order of differential equation governing beam deformation using four analytical approximate methods, namely the Perturbation, Homotopy Perturbation Method (HPM), Homotopy Analysis Method (HAM) and Variational...... Iteration Method (VIM). The comparisons of the results reveal that these methods are very effective, convenient and quite accurate for systems of non-linear differential equation....

  3. Hydration of the Atlantis Massif: Halogen, Noble Gas and In-Situ δ18O Constraints

    Science.gov (United States)

    Williams, M. J.; Kendrick, M. A.; Rubatto, D.

    2017-12-01

    A combination of halogen (Cl, Br, I), noble gases (He, Ne, Ar, Kr and Xe) and in situ oxygen isotope analysis have been utilized to investigate the fluid-mobile element record of hydration and alteration processes at the Atlantis Massif (30°N on the Mid-Atlantic Ridge). The sample suite investigated includes serpentinite, talc-amphibole ± chlorite schist and hydrated gabbro recovered by seafloor drilling undertaken at sites on a transect across the Atlantis Massif during IODP Expedition 357. Serpentine mesh and veins analysed in-situ by SHRIMP SI exhibit δ18O from 6‰ down to ≈0‰, suggesting serpentinization temperatures of 150 to >280°C and water/rock ratios >5. Differences of 1.5-2.5‰ are observed between adjacent generations of serpentine, but the δ18O range is similar at each investigated drilling site. Halogen and noble gas abundances in serpentinites, talc-amphibole schist and hydrated gabbro have been measured by noble gas mass spectrometry of both irradiated and non-irradiated samples. Serpentinites contain low abundances of halogens and noble gases (e.g. 70-430 ppm Cl, 4.7-12.2 x 10-14 mol/g 36Ar) relative to other seafloor serpentinites. The samples have systematically different Br/Cl and I/Cl ratios related to their mineralogy. Serpentinites retain mantle-like Br/Cl with a wide variation in I/Cl that stretches toward seawater values. Talc-amphibole schists exhibit depletion of Br and I relative to Cl with increasing Cl abundances, suggesting tremolite exerts strong control on halogen abundance ratios. Serpentinites show no evidence of interaction with halogen-rich sedimentary pore fluids. Iodine abundances are variable across serpentinites, and are decoupled from Br and Cl; iodine enrichment (up to 530 ppb) is observed within relatively oxidised and clay-bearing samples. Serpentinized harzburgites exhibit distinct depletion of Kr and Xe relative to atmospheric 36Ar in seawater. Oxygen isotope compositions and low abundances of both halogens

  4. Mid-latitude Ozone Depletion Events Caused by Halogens from the Great Salt Lake in Utah

    Science.gov (United States)

    Fibiger, D. L.; Goldberger, L.; Womack, C.; McDuffie, E. E.; Dube, W. P.; Franchin, A.; Middlebrook, A. M.; Thornton, J. A.; Brown, S. S.

    2017-12-01

    Halogens are highly reactive chemicals and play an important role in atmospheric chemistry. They can be involved in many cycles which influence the oxidizing capacity of the atmosphere, including through destruction of ozone (O3). While the influence of halogens on O3 is well documented in the arctic, there are very few observations of O3 depletion driven by halogens in the mid-latitudes. To date, the most comprehensive study observed co-occurring plumes of BrO and depleted O3 near the Dead Sea in 1997. During the Utah Wintertime Fine Particulate Study (UWFPS) in winter 2017, simultaneous measurements of a comprehensive suite of halogen measurements by I- chemical ionization mass spectrometry and O3 from cavity ring-down spectroscopy, both at 1-second time resolution, were taken on a NOAA Twin Otter Aircraft over the Great Salt Lake and in the surrounding valleys. Many O3 depletion events were observed over the lake with O3 values sometimes below the instrument detection limit of 0.5 ppbv. Corresponding increases in BrO and/or ClO were observed. Many of these events were caused by extremely high levels of halogens (up to 1 ppmv Cl2) emitted from the U.S. Magnesium plant on the edge of the lake. The O3 depletion caused by U.S. Magnesium was usually isolated to a distinct vertical layer, but in other cases O3 depletion was vertically mixed and the origin of halogen activation was not immediately clear. The most complete O3 depletion was observed over the lake, but there were smaller events of a few ppbv observed in the adjacent valleys, including the highly populated Salt Lake Valley, with corresponding plumes of BrO and ClO, due to transport from the lake. Additionally, meteorology played a role in the observed O3 depletion. The strongest O3 depletion was observed during inversion events, when there is a low boundary layer and little mixing out of the air above the lake. During non-inversion conditions, only small depletions were observed, covering a much smaller

  5. Assessment of Two Analytical Methods in Solving the Linear and Nonlinear Elastic Beam Deformation Problems

    DEFF Research Database (Denmark)

    Barari, Amin; Ganjavi, B.; Jeloudar, M. Ghanbari

    2010-01-01

    and fluid mechanics. Design/methodology/approach – Two new but powerful analytical methods, namely, He's VIM and HPM, are introduced to solve some boundary value problems in structural engineering and fluid mechanics. Findings – Analytical solutions often fit under classical perturbation methods. However......, as with other analytical techniques, certain limitations restrict the wide application of perturbation methods, most important of which is the dependence of these methods on the existence of a small parameter in the equation. Disappointingly, the majority of nonlinear problems have no small parameter at all......Purpose – In the last two decades with the rapid development of nonlinear science, there has appeared ever-increasing interest of scientists and engineers in the analytical techniques for nonlinear problems. This paper considers linear and nonlinear systems that are not only regarded as general...

  6. Analytical method for the identification and assay of 12 phthalates in cosmetic products: application of the ISO 12787 international standard "Cosmetics-Analytical methods-Validation criteria for analytical results using chromatographic techniques".

    Science.gov (United States)

    Gimeno, Pascal; Maggio, Annie-Françoise; Bousquet, Claudine; Quoirez, Audrey; Civade, Corinne; Bonnet, Pierre-Antoine

    2012-08-31

    Esters of phthalic acid, more commonly named phthalates, may be present in cosmetic products as ingredients or contaminants. Their presence as contaminant can be due to the manufacturing process, to raw materials used or to the migration of phthalates from packaging when plastic (polyvinyl chloride--PVC) is used. 8 phthalates (DBP, DEHP, BBP, DMEP, DnPP, DiPP, DPP, and DiBP), classified H360 or H361, are forbidden in cosmetics according to the European regulation on cosmetics 1223/2009. A GC/MS method was developed for the assay of 12 phthalates in cosmetics, including the 8 phthalates regulated. Analyses are carried out on a GC/MS system with electron impact ionization mode (EI). The separation of phthalates is obtained on a cross-linked 5%-phenyl/95%-dimethylpolysiloxane capillary column 30 m × 0.25 mm (i.d.) × 0.25 mm film thickness using a temperature gradient. Phthalate quantification is performed by external calibration using an internal standard. Validation elements obtained on standard solutions, highlight a satisfactory system conformity (resolution>1.5), a common quantification limit at 0.25 ng injected, an acceptable linearity between 0.5 μg mL⁻¹ and 5.0 μg mL⁻¹ as well as a precision and an accuracy in agreement with in-house specifications. Cosmetic samples ready for analytical injection are analyzed after a dilution in ethanol whereas more complex cosmetic matrices, like milks and creams, are assayed after a liquid/liquid extraction using ter-butyl methyl ether (TBME). Depending on the type of cosmetics analyzed, the common limits of quantification for the 12 phthalates were set at 0.5 or 2.5 μg g⁻¹. All samples were assayed using the analytical approach described in the ISO 12787 international standard "Cosmetics-Analytical methods-Validation criteria for analytical results using chromatographic techniques". This analytical protocol is particularly adapted when it is not possible to make reconstituted sample matrices. Copyright © 2012

  7. A facile approach towards increasing the nitrogen-content in nitrogen-doped carbon nanotubes via halogenated catalysts

    International Nuclear Information System (INIS)

    Ombaka, L.M.; Ndungu, P.G.; Omondi, B.; McGettrick, J.D.; Davies, M.L.; Nyamori, V.O.

    2016-01-01

    Nitrogen-doped carbon nanotubes (N-CNTs) have been synthesized at 850 °C via a CVD deposition technique by use of three ferrocenyl derivative catalysts, i.e. para-CN, -CF_3 and -Cl substituted-phenyl rings. The synthesized catalysts have been characterized by NMR, IR, HR-MS and XRD. The XRD analysis of the para-CF_3 catalyst indicates that steric factors influence the X-ray structure of 1,1′-ferrocenylphenyldiacrylonitriles. Acetonitrile or pyridine was used as carbon and nitrogen sources to yield mixtures of N-CNTs and carbon spheres (CS). The N-CNTs obtained from the para-CF_3 catalysts, in pyridine, have the highest nitrogen-doping level, show a helical morphology and are less thermally stable compared with those synthesized by use of the para-CN and -Cl as catalyst. This suggests that fluorine heteroatoms enhance nitrogen-doping in N-CNTs and formation of helical-N-CNTs (H-N-CNTs). The para-CF_3 and para-Cl catalysts in acetonitrile yielded iron-filled N-CNTs, indicating that halogens promote encapsulation of iron into the cavity of N-CNT. The use of acetonitrile, as carbon and nitrogen source, with the para-CN and -Cl as catalysts also yielded a mixture of N-CNTs and carbon nanofibres (CNFs), with less abundance of CNFs in the products obtained using para-Cl catalysts. However, para-CF_3 catalyst in acetonitrile gave N-CNTs as the only shaped carbon nanomaterials. - Graphical abstract: Graphical abstract showing the synthesis of N-CNTs using halogenated-ferrocenyl derivatives as catalyst with pyridine or acetonitrile as nitrogen and carbon sources via the chemical vapour deposition technique. - Highlights: • N-CNTs were synthesized from halogenated ferrocenyl catalysts. • Halogenated catalysts promote nitrogen-doping and pyridinic nitrogen in N-CNTs. • Halogenated catalysts facilitate iron filling of N-CNTs.

  8. Benchmark Comparison of Cloud Analytics Methods Applied to Earth Observations

    Science.gov (United States)

    Lynnes, Chris; Little, Mike; Huang, Thomas; Jacob, Joseph; Yang, Phil; Kuo, Kwo-Sen

    2016-01-01

    Cloud computing has the potential to bring high performance computing capabilities to the average science researcher. However, in order to take full advantage of cloud capabilities, the science data used in the analysis must often be reorganized. This typically involves sharding the data across multiple nodes to enable relatively fine-grained parallelism. This can be either via cloud-based file systems or cloud-enabled databases such as Cassandra, Rasdaman or SciDB. Since storing an extra copy of data leads to increased cost and data management complexity, NASA is interested in determining the benefits and costs of various cloud analytics methods for real Earth Observation cases. Accordingly, NASA's Earth Science Technology Office and Earth Science Data and Information Systems project have teamed with cloud analytics practitioners to run a benchmark comparison on cloud analytics methods using the same input data and analysis algorithms. We have particularly looked at analysis algorithms that work over long time series, because these are particularly intractable for many Earth Observation datasets which typically store data with one or just a few time steps per file. This post will present side-by-side cost and performance results for several common Earth observation analysis operations.

  9. Benchmark Comparison of Cloud Analytics Methods Applied to Earth Observations

    Science.gov (United States)

    Lynnes, C.; Little, M. M.; Huang, T.; Jacob, J. C.; Yang, C. P.; Kuo, K. S.

    2016-12-01

    Cloud computing has the potential to bring high performance computing capabilities to the average science researcher. However, in order to take full advantage of cloud capabilities, the science data used in the analysis must often be reorganized. This typically involves sharding the data across multiple nodes to enable relatively fine-grained parallelism. This can be either via cloud-based filesystems or cloud-enabled databases such as Cassandra, Rasdaman or SciDB. Since storing an extra copy of data leads to increased cost and data management complexity, NASA is interested in determining the benefits and costs of various cloud analytics methods for real Earth Observation cases. Accordingly, NASA's Earth Science Technology Office and Earth Science Data and Information Systems project have teamed with cloud analytics practitioners to run a benchmark comparison on cloud analytics methods using the same input data and analysis algorithms. We have particularly looked at analysis algorithms that work over long time series, because these are particularly intractable for many Earth Observation datasets which typically store data with one or just a few time steps per file. This post will present side-by-side cost and performance results for several common Earth observation analysis operations.

  10. Analytical difficulties facing today's regulatory laboratories: issues in method validation.

    Science.gov (United States)

    MacNeil, James D

    2012-08-01

    The challenges facing analytical laboratories today are not unlike those faced in the past, although both the degree of complexity and the rate of change have increased. Challenges such as development and maintenance of expertise, maintenance and up-dating of equipment, and the introduction of new test methods have always been familiar themes for analytical laboratories, but international guidelines for laboratories involved in the import and export testing of food require management of such changes in a context which includes quality assurance, accreditation, and method validation considerations. Decisions as to when a change in a method requires re-validation of the method or on the design of a validation scheme for a complex multi-residue method require a well-considered strategy, based on a current knowledge of international guidance documents and regulatory requirements, as well the laboratory's quality system requirements. Validation demonstrates that a method is 'fit for purpose', so the requirement for validation should be assessed in terms of the intended use of a method and, in the case of change or modification of a method, whether that change or modification may affect a previously validated performance characteristic. In general, method validation involves method scope, calibration-related parameters, method precision, and recovery. Any method change which may affect method scope or any performance parameters will require re-validation. Some typical situations involving change in methods are discussed and a decision process proposed for selection of appropriate validation measures. © 2012 John Wiley & Sons, Ltd.

  11. Nucleophilic Aromatic Substitution Between Halogenated Benzene Dopants and Nucleophiles in Atmospheric Pressure Photoionization.

    Science.gov (United States)

    Kauppila, Tiina J; Haack, Alexander; Kroll, Kai; Kersten, Hendrik; Benter, Thorsten

    2016-03-01

    In a preceding work with dopant assisted-atmospheric pressure photoionization (DA-APPI), an abundant ion at [M + 77](+) was observed in the spectra of pyridine and quinoline with chlorobenzene dopant. This contribution aims to reveal the identity and route of formation of this species, and to systematically investigate structurally related analytes and dopants. Compounds containing N-, O-, and S-lone pairs were investigated with APPI in the presence of fluoro-, chloro-, bromo-, and iodobenzene dopants. Computational calculations on a density functional theory (DFT) level were carried out to study the reaction mechanism for pyridine and the different halobenzenes. The experimental and computational results indicated that the [M + 77](+) ion was formed by nucleophilic aromatic ipso-substitution between the halobenzene radical cation and nucleophilic analytes. The reaction was most efficient for N-heteroaromatic compounds, and it was weakened by sterical effects and enhanced by resonance stabilization. The reaction was most efficient with chloro-, bromo-, and iodobenzenes, whereas with fluorobenzene the reaction was scarcely observed. The calculated Gibbs free energies for the reaction between pyridine and the halobenzenes were shown to increase in the order I < Br < Cl < F. The reaction was found endergonic for fluorobenzene due to the strong C-F bonding, and exergonic for the other halobenzenes. For fluoro- and chlorobenzenes the reaction was shown to proceed through an intermediate state corresponding to [M + dopant](+), which was highly stable for fluorobenzene. For the bulkier bromine and iodine, this intermediate did not exist, but the halogens were shown to detach already during the approach by the nucleophile.

  12. Long-term Studies of Marine Halogen Release

    Science.gov (United States)

    Tschritter, J.; Holla, R.; Frieß, U.; Platt, U.

    2009-04-01

    Institute of Enviromental Physics, Heidelberg, Germany. Long term measurements of atmospheric trace gases using multi-axis DOAS instruments are pursued at the new SOLAS observatory on the island of Sao Vicente, (Cape Verde). This research is part of the SOPRAN (Surface Ocean Processes in the ANthropocene) project (Fördernummer:03F0462F). Reactive halogen species (RHS) such as bromine- and iodine- containing species play major roles in the chemistry of ozone in both the troposphere and lower stratosphere and thus possibly influence the ozone budget on a global scale. In addition iodine-species emitted from the ocean surface have been shown to be responsible for the production of new atmospheric particles in the marine boundary layer. This may have an effect on cloud formation and radiation transfer on local and global scales. Long term measurements of RHS abundances will help to identify their key regions and processes for formation. A new long term Multi-MAX-DOAS instrument has been installed at the SOLAS observatory on the island of Sao Vicente, (Cape Verde). The main focus of these unique measurements is the investigation of reactive halogen chemistry in the subtropical marine boundary layer based on measurements of BrO, IO, and possibly OIO. Because of its wide spectral range also the use for O4-retrievals to gain aerosol profiles is possible. IO has been detected with mixing ratios up to 1.3 ppt. For BrO an upper limit of 2 ppt could be determined.

  13. Process for removing halogenated aliphatic and aromatic compounds from petroleum products. [Polychlorinated biphenyls; methylene chloride; perchloroethylene; trichlorofluoroethane; trichloroethylene; chlorobenzene

    Science.gov (United States)

    Googin, J.M.; Napier, J.M.; Travaglini, M.A.

    1982-03-31

    A process for removing halogenated aliphatic and aromatic compounds, e.g., polychlorinated biphenyls, from petroleum products by solvent extraction. The halogenated aliphatic and aromatic compounds are extracted from a petroleum product into a polar solvent by contracting the petroleum product with the polar solvent. The polar solvent is characterized by a high solubility for the extracted halogenated aliphatic and aromatic compounds, a low solubility for the petroleum product and considerable solvent power for polyhydroxy compound. The preferred polar solvent is dimethylformamide. A miscible polyhydroxy compound, such as, water, is added to the polar extraction solvent to increase the polarity of the polar extraction solvent. The halogenated aliphatic and aromatic compounds are extracted from the highly-polarized mixture of polyhydroxy compound and polar extraction solvent into a low polar or nonpolar solvent by contacting the polyhydroxy compound-polar solvent mixture with the low polar or nonpolar solvent. The halogenated aliphatic and aromatic compounds in the low polar or nonpolar solvent by physical means, e.g., vacuum evaporation. The polar and nonpolar solvents are recovered for recycling. The process can easily be designed for continuous operation. Advantages of the process include that the polar solvent and a major portion of the nonpolar solvent can be recycled, the petroleum products are reclaimable and the cost for disposing of waste containing polychlorinated biphenyls is significantly reduced. 2 tables.

  14. Development of analytical methods for the determination of trace elements in sediment with Neutron ActivAtion method (NAA) and Inductively Coupled Plasma Mass Spectrometry (ICP-MS)

    International Nuclear Information System (INIS)

    Nam, Sang Ho; Kim, Jae Jin; Chung, Yong Sam; Kim, Sun Ha

    2005-01-01

    The analytical methods for the determination of major elements (Al, Ca, K, Fe, Mg) in sediment have been investigated with ICP-MS. The analytical results of major elements with Cool ICP-MS were much better than those with normal ICP-MS. The analytical results were compared with those of NAA. NAA were a little superior to ICP-MS for the determination of major elements in sediment, and NAA is a non-destructive analytical method. The analytical methods for the determination of minor elements (Cr, Ce, U, Co, Pb, As, Se) in sediment have been also studied with ICP-MS. The analytical results by standard calibration with ICP-MS were not accurate due to matrix interferences. Thus, internal standard method was applied, then the analytical results for minor element with ICP-MS were greatly improved. The analytical results obtained by ICP-MS were compared with those obtained by NAA. It showed that the two analytical methods have great capabilities for the determination of minor elements in sediments

  15. Advantages of Analytical Transformations in Monte Carlo Methods for Radiation Transport

    International Nuclear Information System (INIS)

    McKinley, M S; Brooks III, E D; Daffin, F

    2004-01-01

    Monte Carlo methods for radiation transport typically attempt to solve an integral by directly sampling analog or weighted particles, which are treated as physical entities. Improvements to the methods involve better sampling, probability games or physical intuition about the problem. We show that significant improvements can be achieved by recasting the equations with an analytical transform to solve for new, non-physical entities or fields. This paper looks at one such transform, the difference formulation for thermal photon transport, showing a significant advantage for Monte Carlo solution of the equations for time dependent transport. Other related areas are discussed that may also realize significant benefits from similar analytical transformations

  16. Impact of enhanced ozone deposition and halogen chemistry on model performance

    Science.gov (United States)

    In this study, an enhanced ozone deposition scheme due to the interaction of iodide in sea-water and atmospheric ozone and the detailed chemical reactions of organic and inorganic halogen species are incorporated into the hemispheric Community Multiscale Air Quality model. Prelim...

  17. Tumour radiosensitization with the halogenated pyrimidines 5'-bromo-and 5'-iododeoxyuridine

    International Nuclear Information System (INIS)

    Epstein, A.H.; Cook, J.A.; Goffman, T.; Glatstein, E.

    1993-01-01

    The authors review studies of the use of iododeoxyuridine (IdUrd) and bromodeoxyuridine as radiosensitizers and attempt to correlate the clinical outcome for patients treated with radiation and IdUrd with the extent of halogenated pyrimidine cellular uptake and incorporation. (U.K.)

  18. THE QuEChERS ANALYTICAL METHOD COMBINED WITH LOW ...

    African Journals Online (AJOL)

    The method has also been applied to different cereal samples and satisfactory average recoveries ... Analysis of multiclass pesticide residues in foods is a challenging task because of the ... compounds set by regulatory bodies. ..... analytes were used to evaluate the influences of the selected factors on performance of the.

  19. MULTIPLE CRITERA METHODS WITH FOCUS ON ANALYTIC HIERARCHY PROCESS AND GROUP DECISION MAKING

    Directory of Open Access Journals (Sweden)

    Lidija Zadnik-Stirn

    2010-12-01

    Full Text Available Managing natural resources is a group multiple criteria decision making problem. In this paper the analytic hierarchy process is the chosen method for handling the natural resource problems. The one decision maker problem is discussed and, three methods: the eigenvector method, data envelopment analysis method, and logarithmic least squares method are presented for the derivation of the priority vector. Further, the group analytic hierarchy process is discussed and six methods for the aggregation of individual judgments or priorities: weighted arithmetic mean method, weighted geometric mean method, and four methods based on data envelopment analysis are compared. The case study on land use in Slovenia is applied. The conclusions review consistency, sensitivity analyses, and some future directions of research.

  20. Analytical methods of heat transfer compared with numerical methods as related to nuclear waste repositories

    International Nuclear Information System (INIS)

    Estrada-Gasca, C.A.

    1986-01-01

    Analytical methods were applied to the prediction of the far-field thermal impact of a nuclear waste repository. Specifically, the transformation of coordinates and the Kirchhoff transformation were used to solve one-dimensional nonlinear heat conduction problems. Calculations for the HLW and TRU nuclear waste with initial areal thermal loadings of 12 kW/acre and 0.7 kW/acre, respectively, are carried out for various models. Also, finite difference and finite element methods are applied. The last method is used to solve two-dimensional linear and nonlinear heat conduction problems. Results of the analysis are temperature distributions and temperature histories. Explicit analytical expressions of the maximum temperature rise as a function of the system parameters are presented. The theoretical approaches predict maximum temperature increases in the overburden with an error of 10%. When the finite solid one-dimensional NWR thermal problem is solved with generic salt and HLW thermal load as parameters, the maximum temperature rises predicted by the finite difference and finite element methods had maximum errors of 2.6 and 6.7%, respectively. In all the other cases the finite difference method also gave a smaller error than the finite element method

  1. Developing automated analytical methods for scientific environments using LabVIEW.

    Science.gov (United States)

    Wagner, Christoph; Armenta, Sergio; Lendl, Bernhard

    2010-01-15

    The development of new analytical techniques often requires the building of specially designed devices, each requiring its own dedicated control software. Especially in the research and development phase, LabVIEW has proven to be one highly useful tool for developing this software. Yet, it is still common practice to develop individual solutions for different instruments. In contrast to this, we present here a single LabVIEW-based program that can be directly applied to various analytical tasks without having to change the program code. Driven by a set of simple script commands, it can control a whole range of instruments, from valves and pumps to full-scale spectrometers. Fluid sample (pre-)treatment and separation procedures can thus be flexibly coupled to a wide range of analytical detection methods. Here, the capabilities of the program have been demonstrated by using it for the control of both a sequential injection analysis - capillary electrophoresis (SIA-CE) system with UV detection, and an analytical setup for studying the inhibition of enzymatic reactions using a SIA system with FTIR detection.

  2. Vertical equilibrium with sub-scale analytical methods for geological CO2 sequestration

    KAUST Repository

    Gasda, S. E.

    2009-04-23

    Large-scale implementation of geological CO2 sequestration requires quantification of risk and leakage potential. One potentially important leakage pathway for the injected CO2 involves existing oil and gas wells. Wells are particularly important in North America, where more than a century of drilling has created millions of oil and gas wells. Models of CO 2 injection and leakage will involve large uncertainties in parameters associated with wells, and therefore a probabilistic framework is required. These models must be able to capture both the large-scale CO 2 plume associated with the injection and the small-scale leakage problem associated with localized flow along wells. Within a typical simulation domain, many hundreds of wells may exist. One effective modeling strategy combines both numerical and analytical models with a specific set of simplifying assumptions to produce an efficient numerical-analytical hybrid model. The model solves a set of governing equations derived by vertical averaging with assumptions of a macroscopic sharp interface and vertical equilibrium. These equations are solved numerically on a relatively coarse grid, with an analytical model embedded to solve for wellbore flow occurring at the sub-gridblock scale. This vertical equilibrium with sub-scale analytical method (VESA) combines the flexibility of a numerical method, allowing for heterogeneous and geologically complex systems, with the efficiency and accuracy of an analytical method, thereby eliminating expensive grid refinement for sub-scale features. Through a series of benchmark problems, we show that VESA compares well with traditional numerical simulations and to a semi-analytical model which applies to appropriately simple systems. We believe that the VESA model provides the necessary accuracy and efficiency for applications of risk analysis in many CO2 sequestration problems. © 2009 Springer Science+Business Media B.V.

  3. Noncovalent Halogen Bonding as a Mechanism for Gas-Phase Clustering

    DEFF Research Database (Denmark)

    Wegeberg, Christina; Donald, William A.; McKenzie, Christine

    2017-01-01

    in the crystalline phases of PhIO2 and its derivatives serve as models for the structures of larger gas-phase clusters, and calculations on simple model gas-phase dimer and trimer clusters result in similar motifs. This is the first account of halogen bonding playing an extensive role in gas-phase associations....

  4. Determination of 237Np in environmental and nuclear samples: A review of the analytical method

    International Nuclear Information System (INIS)

    Thakur, P.; Mulholland, G.P.

    2012-01-01

    A number of analytical methods has been developed and used for the determination of neptunium in environmental and nuclear fuel samples using alpha, ICP–MS spectrometry, and other analytical techniques. This review summarizes and discusses development of the radiochemical procedures for separation of neptunium (Np), since the beginning of the nuclear industry, followed by a more detailed discussion on recent trends in the separation of neptunium. This article also highlights the progress in analytical methods and issues associated with the determination of neptunium in environmental samples. - Highlights: ► Determination of Np in environmental and nuclear samples is reviewed. ► Various analytical methods used for the determination of Np are listed. ► Progress and issues associated with the determination of Np are discussed.

  5. Advances in the Analytical Methods for Determining the Antioxidant ...

    African Journals Online (AJOL)

    Advances in the Analytical Methods for Determining the Antioxidant Properties of Honey: A Review. M Moniruzzaman, MI Khalil, SA Sulaiman, SH Gan. Abstract. Free radicals and reactive oxygen species (ROS) have been implicated in contributing to the processes of aging and disease. In an effort to combat free radical ...

  6. A comparative evaluation of the shear bond strength of five different orthodontic bonding agents polymerized using halogen and light-emitting diode curing lights: An in vitro investigation

    Directory of Open Access Journals (Sweden)

    Sujoy Banerjee

    2011-01-01

    Full Text Available Purpose: With the introduction of photosensitive (light-activated restorative materials in orthodontics, various methods have been suggested to enhance the polymerization of the materials used, including use of more powerful light curing devices. Bond strength is an important property and determines the amount of force delivered and the treatment duration. Many light-cured bonding materials have become popular but it is the need of the hour to determine the bonding agent that is the most efficient and has the desired bond strength. Aim: To evaluate and compare the shear bond strengths of five different orthodontic light cure bonding materials cured with traditional halogen light and low-intensity light-emitting diode (LED light curing unit. Materials and Methods: 100 human maxillary premolar teeth, extracted for orthodontic purpose, were used to prepare the samples. 100 maxillary stainless steel bicuspid brackets of 0.018 slot of Roth prescription, manufactured by D-tech Company, were bonded to the prepared tooth surfaces of the mounted samples using five different orthodontic bracket bonding light-cured materials, namely, Enlight, Fuji Ortho LC (resin-modified glass ionomer cement, Orthobond LC, Relybond, and Transbond XT. The bond strength was tested on an Instron Universal testing machine (model no. 5582. Results: In Group 1 (halogen group, Enlight showed the highest shear bond strength (16.4 MPa and Fuji Ortho LC showed the least bond strength (6.59 MPa (P value 0.000. In Group 2 (LED group, Transbond showed the highest mean shear bond strength (14.6 MPa and Orthobond LC showed the least mean shear bond strength (6.27 MPa (P value 0.000. There was no statistically significant difference in the shear bond strength values of all samples cured using either halogen (mean 11.49 MPa or LED (mean 11.20 MPa, as the P value was 0.713. Conclusion: Polymerization with both halogen and LED resulted in shear bond strength values which were above the

  7. Analytical method and result of radiation exposure for depressurization accident of HTTR

    International Nuclear Information System (INIS)

    Sawa, K.; Shiozawa, S.; Mikami, H.

    1990-01-01

    The Japan Atomic Energy Research Institute (JAERI) is now proceeding with the construction design of the High Temperature Engineering Test Reactor (HTTR). Since the HTTR has some characteristics different from LWRs, analytical method of radiation exposure in accidents provided for LWRs can not be applied directly. This paper describes the analytical method of radiation exposure developed by JAERI for the depressurization accident, which is the severest accident in respect to radiation exposure among the design basis accidents of the HTTR. The result is also described in this paper

  8. Methods for producing single crystal mixed halide perovskites

    Science.gov (United States)

    Zhu, Kai; Zhao, Yixin

    2017-07-11

    An aspect of the present invention is a method that includes contacting a metal halide and a first alkylammonium halide in a solvent to form a solution and maintaining the solution at a first temperature, resulting in the formation of at least one alkylammonium halide perovskite crystal, where the metal halide includes a first halogen and a metal, the first alkylammonium halide includes the first halogen, the at least one alkylammonium halide perovskite crystal includes the metal and the first halogen, and the first temperature is above about 21.degree. C.

  9. Simplified Analytical Methods to Analyze Lock Gates Submitted to Ship Collisions and Earthquakes

    Directory of Open Access Journals (Sweden)

    Buldgen Loic

    2015-09-01

    Full Text Available This paper presents two simplified analytical methods to analyze lock gates submitted to two different accidental loads. The case of an impact involving a vessel is first investigated. In this situation, the resistance of the struck gate is evaluated by assuming a local and a global deforming mode. The super-element method is used in the first case, while an equivalent beam model is simultaneously introduced to capture the overall bending motion of the structure. The second accidental load considered in this paper is the seismic action, for which an analytical method is presented to evaluate the total hydrodynamic pressure applied on a lock gate during an earthquake, due account being taken of the fluid-structure interaction. For each of these two actions, numerical validations are presented and the analytical results are compared to finite-element solutions.

  10. Investigation by perturbative and analytical method of electronic properties of square quantum well under electric field

    Directory of Open Access Journals (Sweden)

    Mustafa Kemal BAHAR

    2010-06-01

    Full Text Available In this study, the effects of applied electric field on the isolated square quantum well was investigated by analytic and perturbative method. The energy eigen values and wave functions in quantum well were found by perturbative method. Later, the electric field effects were investigated by analytic method, the results of perturbative and analytic method were compared. As well as both of results fit with each other, it was observed that externally applied electric field changed importantly electronic properties of the system.

  11. Microgenetic Learning Analytics Methods: Workshop Report

    Science.gov (United States)

    Aghababyan, Ani; Martin, Taylor; Janisiewicz, Philip; Close, Kevin

    2016-01-01

    Learning analytics is an emerging discipline and, as such, benefits from new tools and methodological approaches. This work reviews and summarizes our workshop on microgenetic data analysis techniques using R, held at the second annual Learning Analytics Summer Institute in Cambridge, Massachusetts, on 30 June 2014. Specifically, this paper…

  12. Comparative analysis of methods for real-time analytical control of chemotherapies preparations.

    Science.gov (United States)

    Bazin, Christophe; Cassard, Bruno; Caudron, Eric; Prognon, Patrice; Havard, Laurent

    2015-10-15

    Control of chemotherapies preparations are now an obligation in France, though analytical control is compulsory. Several methods are available and none of them is presumed as ideal. We wanted to compare them so as to determine which one could be the best choice. We compared non analytical (visual and video-assisted, gravimetric) and analytical (HPLC/FIA, UV/FT-IR, UV/Raman, Raman) methods thanks to our experience and a SWOT analysis. The results of the analysis show great differences between the techniques, but as expected none us them is without defects. However they can probably be used in synergy. Overall for the pharmacist willing to get involved, the implementation of the control for chemotherapies preparations must be widely anticipated, with the listing of every parameter, and remains according to us an analyst's job. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Application of Multi-Analyte Methods for Pesticide Formulations

    Energy Technology Data Exchange (ETDEWEB)

    Lantos, J.; Virtics, I. [Plant Protection & Soil Conservation Service of Szabolcs-Szatmár-Bereg County, Nyíregyháza (Hungary)

    2009-07-15

    The application of multi-analyte methods for pesticide formulations by GC analysis is discussed. HPLC was used to determine active ingredients. HPLC elution sequences were related to individual n-octanol/water partition coefficients. Real laboratory data are presented and evaluated with regard to validation requirements. The retention time data of pesticides on different HPLC columns under gradient and isocratic conditions are compared to illustrate the applicability of the methodologies. (author)

  14. Analytic methods for field induced tunneling in quantum wells

    Indian Academy of Sciences (India)

    Analytic methods for field induced tunneling in quantum wells with arbitrary potential profiles ... Electric field induced tunneling is studied in three different types of quantum wells by solving time-independent effective mass ... Current Issue : Vol.

  15. A sample preparation method for recovering suppressed analyte ions in MALDI TOF MS

    NARCIS (Netherlands)

    Lou, X.; Waal, de B.F.M.; Milroy, L.G.; Dongen, van J.L.J.

    2015-01-01

    In matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI TOF MS), analyte signals can be substantially suppressed by other compounds in the sample. In this technical note, we describe a modified thin-layer sample preparation method that significantly reduces the analyte

  16. Cooperativity of halogen, chalcogen, and pnictogen bonds in infinite molecular chains by electronic structure theory.

    Science.gov (United States)

    George, Janine; Deringer, Volker L; Dronskowski, Richard

    2014-05-01

    Halogen bonds (XBs) are intriguing noncovalent interactions that are frequently being exploited for crystal engineering. Recently, similar bonding mechanisms have been proposed for adjacent main-group elements, and noncovalent "chalcogen bonds" and "pnictogen bonds" have been identified in crystal structures. A fundamental question, largely unresolved thus far, is how XBs and related contacts interact with each other in crystals; similar to hydrogen bonding, one might expect "cooperativity" (bonds amplifying each other), but evidence has been sparse. Here, we explore the crucial step from gas-phase oligomers to truly infinite chains by means of quantum chemical computations. A periodic density functional theory (DFT) framework allows us to address polymeric chains of molecules avoiding the dreaded "cluster effects" as well as the arbitrariness of defining a "large enough" cluster. We focus on three types of molecular chains that we cut from crystal structures; furthermore, we explore reasonable substitutional variants in silico. We find evidence of cooperativity in chains of halogen cyanides and also in similar chalcogen- and pnictogen-bonded systems; the bonds, in the most extreme cases, are amplified through cooperative effects by 79% (I···N), 90% (Te···N), and 103% (Sb···N). Two experimentally known organic crystals, albeit with similar atomic connectivity and XB characteristics, show signs of cooperativity in one case but not in another. Finally, no cooperativity is observed in alternating halogen/acetone and halogen/1,4-dioxane chains; in fact, these XBs weaken each other by up to 26% compared to the respective gas-phase dimers.

  17. Analytical methods in rotor dynamics

    CERN Document Server

    Dimarogonas, Andrew D; Chondros, Thomas G

    2013-01-01

    The design and construction of rotating machinery operating at supercritical speeds was, in the 1920s, an event of revolutionary importance for the then new branch of dynamics known as rotor dynamics. In the 1960s, another revolution occurred: In less than a decade, imposed by operational and economic needs, an increase in the power of turbomachinery by one order of magnitude took place. Dynamic analysis of complex rotor forms became a necessity, while the importance of approximate methods for dynamic analysis was stressed. Finally, the emergence of fracture mechanics, as a new branch of applied mechanics, provided analytical tools to investigate crack influence on the dynamic behavior of rotors. The scope of this book is based on all these developments. No topics related to the well-known classical problems are included, rather the book deals exclusively with modern high-power turbomachinery.

  18. Analytic function expansion nodal method for nuclear reactor core design

    International Nuclear Information System (INIS)

    Noh, Hae Man

    1995-02-01

    In most advanced nodal methods the transverse integration is commonly used to reduce the multi-dimensional diffusion equation into equivalent one- dimensional diffusion equations when derving the nodal coupling equations. But the use of the transverse integration results in some limitations. The first limitation is that the transverse leakage term which appears in the transverse integration procedure must be appropriately approximated. The second limitation is that the one-dimensional flux shapes in each spatial direction resulted from the nodal calculation are not accurate enough to be directly used in reconstructing the pinwise flux distributions. Finally the transverse leakage defined for a non-rectangular node such as a hexagonal node or a triangular node is too complicated to be easily handled and may contain non-physical singular terms of step-function and delta-function types. In this thesis, the Analytic Function Expansion Nodal (AFEN) method and its two variations : the Polynomial Expansion Nodal (PEN) method and the hybrid of the AFEN and PEN methods, have been developed to overcome the limitations of the transverse integration procedure. All of the methods solve the multidimensional diffusion equation without the transverse integration. The AFEN method which we believe is the major contribution of this study to the reactor core analysis expands the homogeneous flux distributions within a node in non-separable analytic basis functions satisfying the neutron diffusion equations at any point of the node and expresses the coefficients of the flux expansion in terms of the nodal unknowns which comprise a node-average flux, node-interface fluxes, and corner-point fluxes. Then, the nodal coupling equations composed of the neutron balance equations, the interface current continuity equations, and the corner-point leakage balance equations are solved iteratively to determine all the nodal unknowns. Since the AFEN method does not use the transverse integration in

  19. High-energy-density hydrogen-halogen fuel cells for advanced military applications

    International Nuclear Information System (INIS)

    Balko, E.N.; McElroy, J.F.

    1981-01-01

    It is pointed out that hydrogen-halogen fuel cell systems are particularly suited for an employment as ground power sources for military applications. The large cell potential and reversible characteristics of the H 2 Cl 2 and H 2 Br 2 couples permit high energy storage density and efficient energy conversion. When used as flow batteries, the fluid nature of the reactants in the hydrogen-halogen systems has several advantages over power sources which involve solid phases. Very deep discharge is possible without degradation of subsequent performance, and energy storage capacity is limited only by the external reactant storage volume. Very rapid chemical recharging is possible through replenishment of the reactant supply. A number of H 2 Cl 2 and H 2 Br 2 fuel cell systems have been studied. These systems use the same solid polymer electrolyte (SPE) cell technology originally developed for H2/O2 fuel cells. The results of the investigation are illustrated with the aid of a number of graphs

  20. Improvement of spatial discretization error on the semi-analytic nodal method using the scattered source subtraction method

    International Nuclear Information System (INIS)

    Yamamoto, Akio; Tatsumi, Masahiro

    2006-01-01

    In this paper, the scattered source subtraction (SSS) method is newly proposed to improve the spatial discretization error of the semi-analytic nodal method with the flat-source approximation. In the SSS method, the scattered source is subtracted from both side of the diffusion or the transport equation to make spatial variation of the source term to be small. The same neutron balance equation is still used in the SSS method. Since the SSS method just modifies coefficients of node coupling equations (those used in evaluation for the response of partial currents), its implementation is easy. Validity of the present method is verified through test calculations that are carried out in PWR multi-assemblies configurations. The calculation results show that the SSS method can significantly improve the spatial discretization error. Since the SSS method does not have any negative impact on execution time, convergence behavior and memory requirement, it will be useful to reduce the spatial discretization error of the semi-analytic nodal method with the flat-source approximation. (author)

  1. Organic halogen compounds and surface water pollution; Composti organoalogenati alifatici e contaminazione delle acque superficiali

    Energy Technology Data Exchange (ETDEWEB)

    Cocchioni, M.; Pellegrini, M. G.; Grappasonni, I.; Nacciarriti, L.; Bernacchia, G. [Camerino, Univ. (Italy). Dipt. di Scienze Igienistiche e Sanitarie-Ambientali

    1997-03-01

    A brief review of the effects of halogenated organic compounds on the fluvial ecosystem is followed by results from a detailed monitoring of these substances in all the Marches Region rivers. The results show generally modest concentrations, except for sporadic peaks for chloroform. Sites revealing significant concentrations of halogenated organic compounds also manifested a worsening of the biological quality of the waters with lessening of E.B.I. Attention is drawn to the negative effects of indiscriminate chlorination of purification plant outputs, as this practice often fails to resolve infective problems and in itself adds toxicity to the watercourse.

  2. Heat Conduction Analysis Using Semi Analytical Finite Element Method

    International Nuclear Information System (INIS)

    Wargadipura, A. H. S.

    1997-01-01

    Heat conduction problems are very often found in science and engineering fields. It is of accrual importance to determine quantitative descriptions of this important physical phenomena. This paper discusses the development and application of a numerical formulation and computation that can be used to analyze heat conduction problems. The mathematical equation which governs the physical behaviour of heat conduction is in the form of second order partial differential equations. The numerical resolution used in this paper is performed using the finite element method and Fourier series, which is known as semi-analytical finite element methods. The numerical solution results in simultaneous algebraic equations which is solved using the Gauss elimination methodology. The computer implementation is carried out using FORTRAN language. In the final part of the paper, a heat conduction problem in a rectangular plate domain with isothermal boundary conditions in its edge is solved to show the application of the computer program developed and also a comparison with analytical solution is discussed to assess the accuracy of the numerical solution obtained

  3. Multiplier ideal sheaves and analytic methods in algebraic geometry

    International Nuclear Information System (INIS)

    Demailly, J.-P.

    2001-01-01

    Our main purpose here is to describe a few analytic tools which are useful to study questions such as linear series and vanishing theorems for algebraic vector bundles. One of the early successes of analytic methods in this context is Kodaira's use of the Bochner technique in relation with the theory of harmonic forms, during the decade 1950-60.The idea is to represent cohomology classes by harmonic forms and to prove vanishing theorems by means of suitable a priori curvature estimates. We pursue the study of L2 estimates, in relation with the Nullstellenstatz and with the extension problem. We show how subadditivity can be used to derive an approximation theorem for (almost) plurisubharmonic functions: any such function can be approximated by a sequence of (almost) plurisubharmonic functions which are smooth outside an analytic set, and which define the same multiplier ideal sheaves. From this, we derive a generalized version of the hard Lefschetz theorem for cohomology with values in a pseudo-effective line bundle; namely, the Lefschetz map is surjective when the cohomology groups are twisted by the relevant multiplier ideal sheaves. These notes are essentially written with the idea of serving as an analytic tool- box for algebraic geometers. Although efficient algebraic techniques exist, our feeling is that the analytic techniques are very flexible and offer a large variety of guidelines for more algebraic questions (including applications to number theory which are not discussed here). We made a special effort to use as little prerequisites and to be as self-contained as possible; hence the rather long preliminary sections dealing with basic facts of complex differential geometry

  4. Multiplier ideal sheaves and analytic methods in algebraic geometry

    Energy Technology Data Exchange (ETDEWEB)

    Demailly, J -P [Universite de Grenoble I, Institut Fourier, Saint-Martin d' Heres (France)

    2001-12-15

    Our main purpose here is to describe a few analytic tools which are useful to study questions such as linear series and vanishing theorems for algebraic vector bundles. One of the early successes of analytic methods in this context is Kodaira's use of the Bochner technique in relation with the theory of harmonic forms, during the decade 1950-60.The idea is to represent cohomology classes by harmonic forms and to prove vanishing theorems by means of suitable a priori curvature estimates. We pursue the study of L2 estimates, in relation with the Nullstellenstatz and with the extension problem. We show how subadditivity can be used to derive an approximation theorem for (almost) plurisubharmonic functions: any such function can be approximated by a sequence of (almost) plurisubharmonic functions which are smooth outside an analytic set, and which define the same multiplier ideal sheaves. From this, we derive a generalized version of the hard Lefschetz theorem for cohomology with values in a pseudo-effective line bundle; namely, the Lefschetz map is surjective when the cohomology groups are twisted by the relevant multiplier ideal sheaves. These notes are essentially written with the idea of serving as an analytic tool- box for algebraic geometers. Although efficient algebraic techniques exist, our feeling is that the analytic techniques are very flexible and offer a large variety of guidelines for more algebraic questions (including applications to number theory which are not discussed here). We made a special effort to use as little prerequisites and to be as self-contained as possible; hence the rather long preliminary sections dealing with basic facts of complex differential geometry.

  5. Status of photonuclear method of analysis among other nuclear analytical methods and main fields of its application

    International Nuclear Information System (INIS)

    Burmistenko, Yu.N.

    1986-01-01

    Technical, organizational and economical aspects as applied to the field of application of photonuclear methods of analysis of substance composition are considered. As for the technical aspect, the most important factors are nuclear-physical characteristics of the elements under determination and the elements composing the sample matrix. As for the organizational aspect, the governing factor in a number of cases is the availability of an irradiation device in the close vicinity of the analytical laboratory. Studying the technical and organizational aspects while choosing the proper method one can obtain the main source data to perform feasibility studies of a nuclear analytical complex with this or that activation source. Therefore, the economical aspect is governing for the choice of the method

  6. A Table Lookup Method for Exact Analytical Solutions of Nonlinear Fractional Partial Differential Equations

    Directory of Open Access Journals (Sweden)

    Ji Juan-Juan

    2017-01-01

    Full Text Available A table lookup method for solving nonlinear fractional partial differential equations (fPDEs is proposed in this paper. Looking up the corresponding tables, we can quickly obtain the exact analytical solutions of fPDEs by using this method. To illustrate the validity of the method, we apply it to construct the exact analytical solutions of four nonlinear fPDEs, namely, the time fractional simplified MCH equation, the space-time fractional combined KdV-mKdV equation, the (2+1-dimensional time fractional Zoomeron equation, and the space-time fractional ZKBBM equation. As a result, many new types of exact analytical solutions are obtained including triangular periodic solution, hyperbolic function solution, singular solution, multiple solitary wave solution, and Jacobi elliptic function solution.

  7. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1979-February 14, 1980

    Energy Technology Data Exchange (ETDEWEB)

    Rack, E.P.

    1980-02-01

    The program consists of six interrelated areas: (1) Reactions of iodine with alkenes and alkynes activated by radiative neutron capture and isomeric transition in low pressure gaseous systems employing additives and rare gas moderators, high pressure, and liquid systems. Special attention was given to the reactivity of excited complex formation and structural effects of electrophilic iodine attack on various pi-bond systems. (2) The gas-to-condensed phase transition in halogen high energy chemistry. Current interest involves the study of caging effects of an ice lattice on recombination reactions involving neutron-irradiated frozen aqueous solutions of halogenated organic and biochemical solutes in order to learn more about kinetic energy effects, halogen size, solute molecule size, steric effects and hydrogen bonding within an ice lattice cage. (3) Systematics of halogen hot atom reactions. The reactions of /sup 80m/Br, /sup 80/Br, /sup 82m/Br + /sup 82/Br, /sup 82/Br, /sup 82/Br, /sup 128/I, /sup 130/I, and /sup 130m/I + /sup 130/I activated by radiative neutron capture or isomeric transition in hydrocarbons and halo-substituted alkanes in low pressure and high pressure gaseous systems employing additives and rare gas moderators are currently being studied. (4) Mathematical and computer simulation studies of caging events within an ice lattice are being investigated. (5) At Brookhaven National Laboratory, cyclotron-produced chlorine and fluorine hot atoms substitution reactions with molecules possessing a single chiral center are under investigation to determine the role of hot atom kinetic energy, halogen atom, enantioner structure, steric effects and phase on the extent of substitution by retention of configuration or by Walden inversion. (6) The applications of high energy techniques and concepts to neutron activation analysis for trace element determinations in biological systems was continued.

  8. Effects of halogenated aromatics/aliphatics and nitrogen(N)-heterocyclic aromatics on estimating the persistence of future pharmaceutical compounds using a modified QSAR model.

    Science.gov (United States)

    Lim, Seung Joo; Fox, Peter

    2014-02-01

    The effects of halogenated aromatics/aliphatics and nitrogen(N)-heterocyclic aromatics on estimating the persistence of future pharmaceutical compounds were investigated using a modified half life equation. The potential future pharmaceutical compounds investigated were approximately 2000 pharmaceutical drugs currently undergoing the United States Food and Drug Administration (US FDA) testing. EPI Suite (BIOWIN) model estimates the fates of compounds based on the biodegradability under aerobic conditions. While BIOWIN considered the biodegradability of a compound only, the half life equation used in this study was modified by biodegradability, sorption and cometabolic oxidation. It was possible that the potential future pharmaceutical compounds were more accurately estimated using the modified half life equation. The modified half life equation considered sorption and cometabolic oxidation of halogenated aromatic/aliphatics and nitrogen(N)-heterocyclic aromatics in the sub-surface, while EPI Suite (BIOWIN) did not. Halogenated aliphatics in chemicals were more persistent than halogenated aromatics in the sub-surface. In addition, in the sub-surface environment, the fates of organic chemicals were much more affected by halogenation in chemicals than by nitrogen(N)-heterocyclic aromatics. © 2013.

  9. An analytically based numerical method for computing view factors in real urban environments

    Science.gov (United States)

    Lee, Doo-Il; Woo, Ju-Wan; Lee, Sang-Hyun

    2018-01-01

    A view factor is an important morphological parameter used in parameterizing in-canyon radiative energy exchange process as well as in characterizing local climate over urban environments. For realistic representation of the in-canyon radiative processes, a complete set of view factors at the horizontal and vertical surfaces of urban facets is required. Various analytical and numerical methods have been suggested to determine the view factors for urban environments, but most of the methods provide only sky-view factor at the ground level of a specific location or assume simplified morphology of complex urban environments. In this study, a numerical method that can determine the sky-view factors ( ψ ga and ψ wa ) and wall-view factors ( ψ gw and ψ ww ) at the horizontal and vertical surfaces is presented for application to real urban morphology, which are derived from an analytical formulation of the view factor between two blackbody surfaces of arbitrary geometry. The established numerical method is validated against the analytical sky-view factor estimation for ideal street canyon geometries, showing a consolidate confidence in accuracy with errors of less than 0.2 %. Using a three-dimensional building database, the numerical method is also demonstrated to be applicable in determining the sky-view factors at the horizontal (roofs and roads) and vertical (walls) surfaces in real urban environments. The results suggest that the analytically based numerical method can be used for the radiative process parameterization of urban numerical models as well as for the characterization of local urban climate.

  10. Numerical methods: Analytical benchmarking in transport theory

    International Nuclear Information System (INIS)

    Ganapol, B.D.

    1988-01-01

    Numerical methods applied to reactor technology have reached a high degree of maturity. Certainly one- and two-dimensional neutron transport calculations have become routine, with several programs available on personal computer and the most widely used programs adapted to workstation and minicomputer computational environments. With the introduction of massive parallelism and as experience with multitasking increases, even more improvement in the development of transport algorithms can be expected. Benchmarking an algorithm is usually not a very pleasant experience for the code developer. Proper algorithmic verification by benchmarking involves the following considerations: (1) conservation of particles, (2) confirmation of intuitive physical behavior, and (3) reproduction of analytical benchmark results. By using today's computational advantages, new basic numerical methods have been developed that allow a wider class of benchmark problems to be considered

  11. Analytical quality by design: a tool for regulatory flexibility and robust analytics.

    Science.gov (United States)

    Peraman, Ramalingam; Bhadraya, Kalva; Padmanabha Reddy, Yiragamreddy

    2015-01-01

    Very recently, Food and Drug Administration (FDA) has approved a few new drug applications (NDA) with regulatory flexibility for quality by design (QbD) based analytical approach. The concept of QbD applied to analytical method development is known now as AQbD (analytical quality by design). It allows the analytical method for movement within method operable design region (MODR). Unlike current methods, analytical method developed using analytical quality by design (AQbD) approach reduces the number of out-of-trend (OOT) results and out-of-specification (OOS) results due to the robustness of the method within the region. It is a current trend among pharmaceutical industry to implement analytical quality by design (AQbD) in method development process as a part of risk management, pharmaceutical development, and pharmaceutical quality system (ICH Q10). Owing to the lack explanatory reviews, this paper has been communicated to discuss different views of analytical scientists about implementation of AQbD in pharmaceutical quality system and also to correlate with product quality by design and pharmaceutical analytical technology (PAT).

  12. Cellular effects of halogen blue light from dental curing unit

    International Nuclear Information System (INIS)

    Trosic, I.; Pavicic, I.; Jukic, S.

    2008-01-01

    Full text: Halogen curing lights are the most frequently used polymerization source in dental offices. Light-cured bonding systems have become increasingly popular among clinicians because they offer a number of advantages over self-cured adhesives. The effort to increase polymerization quality releases the commercially available high power light density dental curing units. Emitted visible blue light belongs to the range of nonionizing radiation. Common concern in both, patients and dentist grows with regard to the unfavorable effects on the pulp tissue. The aim of study was to evaluate the time and dose dependence effect of halogen light curing unit (Elipar TriLight, ESPE Dental AG, Germany) at the disposed condition modes in vitro. A quartz-tungsten-halogen light source emits radiation of the wavelengths between 400 and 515 nm. This halogen blue light source operates in the three illumination modes, medium (M), exponential (E) and standard (S), and five illumination times. The total irradiance or the light intensity was measured by the light intensity control area on the control panel of device and mean light intensity given by manufacturer was 800 m W/cm 2 . Continuous culture of V79 cells was illuminated in triplicate. The influence of medium mode (M), exponential (E) and standard (S) illumination during 20, 40 and 80 sec on the cell viability, colony forming ability and proliferation of V79 cell culture was investigated. Trypan blue exclusion test was used to determine cell viability, both, in the treated and control cell samples. Colony forming ability was assessed for each exposure time and mode by colony count on post-exposure day 7. Cell proliferation was determined by cell counts for each time and mode of exposure during five post-exposure days. Statistical difference were determined at p<0.05 (Statistica 7.0, StatSoft Inc., USA). Viability of cells was not affected by blue light in view of exposure time and modes. Regardless to exposure or illumination

  13. Structural study of some halogen oxyfluorides

    International Nuclear Information System (INIS)

    Tantot, Georges.

    1976-12-01

    Some halogen oxyfluorides are studied from a structural point of view by vibrational spectroscopy and nuclear magnetic resonance. Force constant and molecular orbital calculations are added to the experimental data. The pyramidal shape of ClO 2 F under its three physical states is confirmed. In the gas and liquid phases an intermolecular association is observed. A similar interaction takes place in ClOF 3 . ClO 3 F has only a solid state transition above 10K. The structures of ClO 2 F and KBrO 2 F 2 are partly determined. The theoretical calculations are well correlated with the experimental data. They suggest a major influence of the ligands [fr

  14. Simplified Analytical Method for Optimized Initial Shape Analysis of Self-Anchored Suspension Bridges and Its Verification

    Directory of Open Access Journals (Sweden)

    Myung-Rag Jung

    2015-01-01

    Full Text Available A simplified analytical method providing accurate unstrained lengths of all structural elements is proposed to find the optimized initial state of self-anchored suspension bridges under dead loads. For this, equilibrium equations of the main girder and the main cable system are derived and solved by evaluating the self-weights of cable members using unstrained cable lengths and iteratively updating both the horizontal tension component and the vertical profile of the main cable. Furthermore, to demonstrate the validity of the simplified analytical method, the unstrained element length method (ULM is applied to suspension bridge models based on the unstressed lengths of both cable and frame members calculated from the analytical method. Through numerical examples, it is demonstrated that the proposed analytical method can indeed provide an optimized initial solution by showing that both the simplified method and the nonlinear FE procedure lead to practically identical initial configurations with only localized small bending moment distributions.

  15. Analytical method for estimating the thermal expansion coefficient of metals at high temperature

    International Nuclear Information System (INIS)

    Takamoto, S; Izumi, S; Nakata, T; Sakai, S; Oinuma, S; Nakatani, Y

    2015-01-01

    In this paper, we propose an analytical method for estimating the thermal expansion coefficient (TEC) of metals at high-temperature ranges. Although the conventional method based on quasiharmonic approximation (QHA) shows good results at low temperatures, anharmonic effects caused by large-amplitude thermal vibrations reduces its accuracy at high temperatures. Molecular dynamics (MD) naturally includes the anharmonic effect. However, since the computational cost of MD is relatively high, in order to make an interatomic potential capable of reproducing TEC, an analytical method is essential. In our method, analytical formulation of the radial distribution function (RDF) at finite temperature realizes the estimation of the TEC. Each peak of the RDF is approximated by the Gaussian distribution. The average and variance of the Gaussian distribution are formulated by decomposing the fluctuation of interatomic distance into independent elastic waves. We incorporated two significant anharmonic effects into the method. One is the increase in the averaged interatomic distance caused by large amplitude vibration. The second is the variation in the frequency of elastic waves. As a result, the TECs of fcc and bcc crystals estimated by our method show good agreement with those of MD. Our method enables us to make an interatomic potential that reproduces the TEC at high temperature. We developed the GEAM potential for nickel. The TEC of the fitted potential showed good agreement with experimental data from room temperature to 1000 K. As compared with the original potential, it was found that the third derivative of the wide-range curve was modified, while the zeroth, first and second derivatives were unchanged. This result supports the conventional theory of solid state physics. We believe our analytical method and developed interatomic potential will contribute to future high-temperature material development. (paper)

  16. Induction and prevention of micronuclei and chromosomal aberrations in cultured human lymphocytes exposed to the light of halogen tungsten lamps.

    Science.gov (United States)

    D'Agostini, F; Caimo, A; De Filippi, S; De Flora, S

    1999-07-01

    Previous studies have shown that the light emitted by halogen tungsten lamps contains UV radiation in the UV-A, UV-B and UV-C regions, induces mutations and irreparable DNA damage in bacteria, enhances the frequency of micronuclei in cultured human lymphocytes and is potently carcinogenic to the skin of hairless mice. The present study showed that the light emitted by an uncovered, traditional halogen lamp induces a significant, dose-related and time-related increase not only in micronuclei but also in chromosome-type aberrations, such as breaks, and even more in chromatid-type aberrations, such as isochromatid breaks, exchanges and isochromatid/chromatid interchanges, all including gaps or not, in cultured human lymphocytes. All these genotoxic effects were completely prevented by shielding the same lamp with a silica glass cover, blocking UV radiation. A new model of halogen lamp, having the quartz bulb treated in order to reduce the output of UV radiation, was considerably less genotoxic than the uncovered halogen lamp, yet induction of chromosomal alterations was observed at high illuminance levels.

  17. [Progress in sample preparation and analytical methods for trace polar small molecules in complex samples].

    Science.gov (United States)

    Zhang, Qianchun; Luo, Xialin; Li, Gongke; Xiao, Xiaohua

    2015-09-01

    Small polar molecules such as nucleosides, amines, amino acids are important analytes in biological, food, environmental, and other fields. It is necessary to develop efficient sample preparation and sensitive analytical methods for rapid analysis of these polar small molecules in complex matrices. Some typical materials in sample preparation, including silica, polymer, carbon, boric acid and so on, are introduced in this paper. Meanwhile, the applications and developments of analytical methods of polar small molecules, such as reversed-phase liquid chromatography, hydrophilic interaction chromatography, etc., are also reviewed.

  18. A GPU code for analytic continuation through a sampling method

    Directory of Open Access Journals (Sweden)

    Johan Nordström

    2016-01-01

    Full Text Available We here present a code for performing analytic continuation of fermionic Green’s functions and self-energies as well as bosonic susceptibilities on a graphics processing unit (GPU. The code is based on the sampling method introduced by Mishchenko et al. (2000, and is written for the widely used CUDA platform from NVidia. Detailed scaling tests are presented, for two different GPUs, in order to highlight the advantages of this code with respect to standard CPU computations. Finally, as an example of possible applications, we provide the analytic continuation of model Gaussian functions, as well as more realistic test cases from many-body physics.

  19. Application of an analytical method for the field calculation in superconducting magnets

    International Nuclear Information System (INIS)

    Martinelli, G.; Morini, A.

    1983-01-01

    Superconducting magnets are taking on ever-growing importance due to their increasing prospects of utilization in electrical machines, nuclear fusion, MHD conversion and high-energy physics. These magnets are generally composed of cylindrical or saddle coils, while a ferromagnetic shield is generally situated outside them. This paper uses an analytical method for calculating the magnetic field at every point in a superconducting magnet composed of cylindrical or saddle coils. The method takes into account the real lengths and finite thickness of the coils as well as their radial and axial ferromagnetic shields, if present. The values and distribution of the flux density for some superconducting magnets of high dimensions and high magnetic field, composed of cylindrical or saddle coils, are also given. The results obtained with analytical method are compared with those obtained using numerical methods

  20. Flammable gas safety program. Analytical methods development: FY 1994 progress report

    International Nuclear Information System (INIS)

    Campbell, J.A.; Clauss, S.; Grant, K.; Hoopes, V.; Lerner, B.; Lucke, R.; Mong, G.; Rau, J.; Wahl, K.; Steele, R.

    1994-09-01

    This report describes the status of developing analytical methods to account for the organic components in Hanford waste tanks, with particular focus on tanks assigned to the Flammable Gas Watch List. The methods that have been developed are illustrated by their application to samples obtained from Tank 241-SY-101 (Tank 101-SY)

  1. High power light emitting diode (LED) arrays versus halogen light polymerization of oral biomaterials: Barcol hardness, compressive strength and radiometric properties.

    Science.gov (United States)

    Mills, Robin W; Uhl, Alexander; Blackwell, Gordon B; Jandt, Klaus D

    2002-07-01

    The clinical performance of light polymerized dental composites is greatly influenced by the quality of the light curing unit (LCU) used. Commonly used halogen LCUs have some specific drawbacks such as decreasing light output with time. This may result in a low degree of monomer conversion of the composites with negative clinical implications. Previous studies have shown that blue light emitting diode (LED) LCUs have the potential to polymerize dental composites without having the drawbacks of halogen LCUs. Since these studies were carried out LED technology has advanced significantly and commercial LED LCUs are now becoming available. This study investigates the Barcol hardness as a function of depth, and the compressive strength of dental composites that had been polymerized for 40 or 20s with two high power LED LCU prototypes, a commercial LED LCU, and a commercial halogen LCU. In addition the radiometric properties of the LCUs were characterized. The two high power prototype LED LCUs and the halogen LCU showed a satisfactory and similar hardness-depth performance whereas the hardness of the materials polymerized with the commercial LED LCU rapidly decreased with sample depth and reduced polymerization time (20 s). There were statistically significant differences in the overall compressive strengths of composites polymerized with different LCUs at the 95% significance level (p = 0.0016) with the two high power LED LCU prototypes and the halogen LCU forming a statistically homogenous group. In conclusion, LED LCU polymerization technology can reach the performance level of halogen LCUs. One of the first commercial LED LCUs however lacked the power reserves of the high power LED LCU prototypes.

  2. Application of model-based and knowledge-based measuring methods as analytical redundancy

    International Nuclear Information System (INIS)

    Hampel, R.; Kaestner, W.; Chaker, N.; Vandreier, B.

    1997-01-01

    The safe operation of nuclear power plants requires the application of modern and intelligent methods of signal processing for the normal operation as well as for the management of accident conditions. Such modern and intelligent methods are model-based and knowledge-based ones being founded on analytical knowledge (mathematical models) as well as experiences (fuzzy information). In addition to the existing hardware redundancies analytical redundancies will be established with the help of these modern methods. These analytical redundancies support the operating staff during the decision-making. The design of a hybrid model-based and knowledge-based measuring method will be demonstrated by the example of a fuzzy-supported observer. Within the fuzzy-supported observer a classical linear observer is connected with a fuzzy-supported adaptation of the model matrices of the observer model. This application is realized for the estimation of the non-measurable variables as steam content and mixture level within pressure vessels with water-steam mixture during accidental depressurizations. For this example the existing non-linearities will be classified and the verification of the model will be explained. The advantages of the hybrid method in comparison to the classical model-based measuring methods will be demonstrated by the results of estimation. The consideration of the parameters which have an important influence on the non-linearities requires the inclusion of high-dimensional structures of fuzzy logic within the model-based measuring methods. Therefore methods will be presented which allow the conversion of these high-dimensional structures to two-dimensional structures of fuzzy logic. As an efficient solution of this problem a method based on cascaded fuzzy controllers will be presented. (author). 2 refs, 12 figs, 5 tabs

  3. A functional-analytic method for the study of difference equations

    Directory of Open Access Journals (Sweden)

    Siafarikas Panayiotis D

    2004-01-01

    Full Text Available We will give the generalization of a recently developed functional-analytic method for studying linear and nonlinear, ordinary and partial, difference equations in the and spaces, p∈ℕ, . The method will be illustrated by use of two examples concerning a nonlinear ordinary difference equation known as the Putnam equation, and a linear partial difference equation of three variables describing the discrete Newton law of cooling in three dimensions.

  4. Optimization of the GaAs et GaAs/Si annealing using halogen lamp flashes

    International Nuclear Information System (INIS)

    Blanck, H.

    1989-01-01

    The aim of the work is to check whether the flash annealing of GaAs and GaAs/Si, using halogen lamps, allows an improvement in the results obtained by usual methods. The electrical activation, defects behavior and results uniformity are studied. The results on the activation and diffusion of implanted impurities are shown to be equivalent to those obtained with classical annealing methods. However, residual impurities (or defects) diffusion phenomena are restrained by the flash annealing technique. The Hall effect cartographic measurements showed an improvement of the uniformity of the implanted coating surface resistance. Flash annealing is a suitable method for the Si activation in GaAs. It allows an improvement of the GaAs results obtained with standard techniques, as well as the formation, by means of ion implantation, of active zones in the GaAs/Si layers [fr

  5. An analytical method for calculating stresses and strains of ATF cladding based on thick walled theory

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Dong Hyun; Kim, Hak Sung [Hanyang University, Seoul (Korea, Republic of); Kim, Hyo Chan; Yang, Yong Sik; In, Wang kee [KAERI, Daejeon (Korea, Republic of)

    2016-05-15

    In this paper, an analytical method based on thick walled theory has been studied to calculate stress and strain of ATF cladding. In order to prescribe boundary conditions of the analytical method, two algorithms were employed which are called subroutine 'Cladf' and 'Couple' of FRACAS, respectively. To evaluate the developed method, equivalent model using finite element method was established and stress components of the method were compared with those of equivalent FE model. One of promising ATF concepts is the coated cladding, which take advantages such as high melting point, a high neutron economy, and low tritium permeation rate. To evaluate the mechanical behavior and performance of the coated cladding, we need to develop the specified model to simulate the ATF behaviors in the reactor. In particular, the model for simulation of stress and strain for the coated cladding should be developed because the previous model, which is 'FRACAS', is for one body model. The FRACAS module employs the analytical method based on thin walled theory. According to thin-walled theory, radial stress is defined as zero but this assumption is not suitable for ATF cladding because value of the radial stress is not negligible in the case of ATF cladding. Recently, a structural model for multi-layered ceramic cylinders based on thick-walled theory was developed. Also, FE-based numerical simulation such as BISON has been developed to evaluate fuel performance. An analytical method that calculates stress components of ATF cladding was developed in this study. Thick-walled theory was used to derive equations for calculating stress and strain. To solve for these equations, boundary and loading conditions were obtained by subroutine 'Cladf' and 'Couple' and applied to the analytical method. To evaluate the developed method, equivalent FE model was established and its results were compared to those of analytical model. Based on the

  6. Allergic contact dermatitis due to highly reactive halogenated compounds

    Energy Technology Data Exchange (ETDEWEB)

    Pickering, F C; Ive, F A

    1983-11-01

    Ten cases of dermatitis in a fine organic chemicals plant are reported. These cases were all due to exposure to chemical compounds with reactive bromine or chlorine atoms. This type of chemical is always extremely irritant, but evidence is put forward to suggest that these cases were the result of allergic sensitization. Chemicals with reactive halogen atoms should always be handled with extreme care and patch testing should be approached with caution.

  7. Two-dimensional semi-analytic nodal method for multigroup pin power reconstruction

    International Nuclear Information System (INIS)

    Seung Gyou, Baek; Han Gyu, Joo; Un Chul, Lee

    2007-01-01

    A pin power reconstruction method applicable to multigroup problems involving square fuel assemblies is presented. The method is based on a two-dimensional semi-analytic nodal solution which consists of eight exponential terms and 13 polynomial terms. The 13 polynomial terms represent the particular solution obtained under the condition of a 2-dimensional 13 term source expansion. In order to achieve better approximation of the source distribution, the least square fitting method is employed. The 8 exponential terms represent a part of the analytically obtained homogeneous solution and the 8 coefficients are determined by imposing constraints on the 4 surface average currents and 4 corner point fluxes. The surface average currents determined from a transverse-integrated nodal solution are used directly whereas the corner point fluxes are determined during the course of the reconstruction by employing an iterative scheme that would realize the corner point balance condition. The outgoing current based corner point flux determination scheme is newly introduced. The accuracy of the proposed method is demonstrated with the L336C5 benchmark problem. (authors)

  8. Chromatographic methods of the measurements of the chloride compounds in troposphere and stratosphere

    International Nuclear Information System (INIS)

    Lasa, J.; Rosiek, J.

    1992-01-01

    The paper contains a description of various chromatographic techniques used for the analysis of the tropospheric techniques used for the analysis of the tropospheric and stratospheric halogenated compounds. The types of the column packings used for separation of halogenated compounds are described. Model chromatograms illustrating the separation of halogenated compounds are presented. The methods of the air sampling and injection for the packed and capillary columns were described. The methods of the preparation of gas calibration mixtures are presented. Operational conditions for electron capture detector used by the authors of quoted paper are also given. (author). 66 refs, 29 figs, 13 tabs

  9. Solution of the isotopic depletion equation using decomposition method and analytical solution

    Energy Technology Data Exchange (ETDEWEB)

    Prata, Fabiano S.; Silva, Fernando C.; Martinez, Aquilino S., E-mail: fprata@con.ufrj.br, E-mail: fernando@con.ufrj.br, E-mail: aquilino@lmp.ufrj.br [Coordenacao dos Programas de Pos-Graduacao de Engenharia (PEN/COPPE/UFRJ), RJ (Brazil). Programa de Engenharia Nuclear

    2011-07-01

    In this paper an analytical calculation of the isotopic depletion equations is proposed, featuring a chain of major isotopes found in a typical PWR reactor. Part of this chain allows feedback reactions of (n,2n) type. The method is based on decoupling the equations describing feedback from the rest of the chain by using the decomposition method, with analytical solutions for the other isotopes present in the chain. The method was implemented in a PWR reactor simulation code, that makes use of the nodal expansion method (NEM) to solve the neutron diffusion equation, describing the spatial distribution of neutron flux inside the reactor core. Because isotopic depletion calculation module is the most computationally intensive process within simulation systems of nuclear reactor core, it is justified to look for a method that is both efficient and fast, with the objective of evaluating a larger number of core configurations in a short amount of time. (author)

  10. Solution of the isotopic depletion equation using decomposition method and analytical solution

    International Nuclear Information System (INIS)

    Prata, Fabiano S.; Silva, Fernando C.; Martinez, Aquilino S.

    2011-01-01

    In this paper an analytical calculation of the isotopic depletion equations is proposed, featuring a chain of major isotopes found in a typical PWR reactor. Part of this chain allows feedback reactions of (n,2n) type. The method is based on decoupling the equations describing feedback from the rest of the chain by using the decomposition method, with analytical solutions for the other isotopes present in the chain. The method was implemented in a PWR reactor simulation code, that makes use of the nodal expansion method (NEM) to solve the neutron diffusion equation, describing the spatial distribution of neutron flux inside the reactor core. Because isotopic depletion calculation module is the most computationally intensive process within simulation systems of nuclear reactor core, it is justified to look for a method that is both efficient and fast, with the objective of evaluating a larger number of core configurations in a short amount of time. (author)

  11. Chemical synthesis, characterisation, analytical method development and control to promote exposure assessments and toxicological testing. Highlights from COMPARE

    Energy Technology Data Exchange (ETDEWEB)

    Bergman, Aa.; Malmberg, T.; Weiss, J. [Stockholm Univ. (Sweden). Dept. of Environmental Chemistry

    2004-09-15

    The issue of endocrine disruptor effects in wildlife and humans grow increasingly important during the 1990s'. As part of the focus on endocrine disruptors new contaminants and their metabolites were put forward for studies with endpoints related to hormone disruption. One such large group of chemicals and/or metabolites of neutral semi-persistent or persistent compounds was the substituted phenols, particularly the halogenated phenolic compounds (HPCs). Polychlorobiphenylols (OHPCBs) were reported to be strongly retained in human blood plasma in 1995 and this article was the first study to point out the general retention of several OH-PCBs in the plasma. The metabolic formation of OH-PCBs was well known and the specific blood retention had been reported for at least one PCB congener, 3,3',4,4'-tetrachlorobiphenyl (CB-77) in some previous studies. The identification of OH-PCBs being retained in blood and their specific binding to transthyretin (TTR) has formed much of the basis for two EU R and D programs, first RENCO and now COMPARE. The present report is aimed to highlight some of the results obtained within the COMPARE program mainly dealing with the chemical synthesis, characterisation and analytical aspects of HPCs.

  12. Analytical Method Development for the Determination of Α-Endosulfan and Bifenthrin Pesticide Residues in Tea

    Directory of Open Access Journals (Sweden)

    Dyah Styarini

    2014-03-01

    Full Text Available The development of analytical method for the determination of α-endosulfan and bifenthrin residues in tea has been done. The complex matrices and also the pigment were the challenge in doing quantification of the pesticide residues in tea matrices. In order to get appropriate analysis method for the determination of pesticide residues in tea, the modification was done in the analytical method for the determination of organochlorine multiresidue in non fat matrices: seasoning and spicy that is published by Directorate General of Food Crops, Directorate of Food Plant Protection. The modification was done particularly in clean-up step to remove the interferences from the extract of tea matrices such as the pigment that usually interfere the measurement with Gas Chromatography (GC. The result showed that the MDL value for both analytes were 0.5 ng/g that were much lower than MRLs. The percent recovery obtained from the method was 78.58 and 90.19% for α-endosulfan and bifenthrin, respectively. The precision of the analysis method for both analytes were good since the % RSD values were below than the Horwitz’s value that was 19.18% at spiking level concentration of 300 ng/g.

  13. Analytical Methods for Mycotoxin Detection in Southeast Asian Nations (ASEAN).

    Science.gov (United States)

    Lim, Chee Wei; Chung, Gerald; Chan, Sheot Harn

    2017-10-03

    Aflatoxins B 1 (AFB 1 ) and B₂ (AFB₂) and G 1 and G₂ remain the top mycotoxins routinely analyzed and monitored by Association of Southeast Asian Nations (ASEAN) national laboratories primarily for food safety regulation in the major food commodities, nuts and spices. LC tandem fluorescence detection (LC–fluorescence) represents a current mainstream analytical method, with a progressive migration to a primary method by LC tandem MS (MS/MS) for the next half decade. Annual proficiency testing (PT) is conducted by ASEAN Food Reference Laboratories (AFRLs) for mycotoxin testing as part of capability building in national laboratories, with the scope of PT materials spanning from naturally mycotoxin-contaminated spices and nuts in the early 2010s to the recent contamination of corn flour in 2017 for total aflatoxin assay development. The merits of the mainstream LC–fluorescence method are witnessed by a significant improvement ( P < 0.05) in PT z -score passing rates (≤2) from 11.8 to 79.2% for AFB 1 , 23.5 to 83.3% for AFB₂, and 23.5 to 79.2% for total aflatoxins in the last 5 years. This paper discusses the journey of ASEAN national laboratories in analytical testing through AFRLs, and the progressive collective adoption of a multimycotoxin LC-MS/MS method aided by an isotopic dilution assay as a future primary method for safer food commodities.

  14. A new diffusion nodal method based on analytic basis function expansion

    International Nuclear Information System (INIS)

    Noh, J.M.; Cho, N.Z.

    1993-01-01

    The transverse integration procedure commonly used in most advanced nodal methods results in some limitations. The first is that the transverse leakage term that appears in the transverse integration procedure must be appropriately approximated. In most advanced nodal methods, this term is expanded in a quadratic polynomial. The second arises when reconstructing the pinwise flux distribution within a node. The available one-dimensional flux shapes from nodal calculation in each spatial direction cannot be used directly in the flux reconstruction. Finally, the transverse leakage defined for a hexagonal node becomes so complicated as not to be easily handled and contains nonphysical singular terms. In this paper, a new nodal method called the analytic function expansion nodal (AFEN) method is described for both the rectangular geometry and the hexagonal geometry in order to overcome these limitations. This method does not solve the transverse-integrated one-dimensional diffusion equations but instead solves directly the original multidimensional diffusion equation within a node. This is a accomplished by expanding the solution (or the intranodal homogeneous flux distribution) in terms of nonseparable analytic basis functions satisfying the diffusion equation at any point in the node

  15. Recent applications of nuclear analytical methods to the certification of elemental content in NIST standard reference materials

    International Nuclear Information System (INIS)

    Greenberg, R.R.; Zeisler, R.; Mackey, E.A.

    2006-01-01

    Well-characterized, certified reference materials (CRMs) play an essential role in assuring the quality of analytical measurements. NIST has been producing CRMs, currently called NIST Standard Reference Materials (SRMs), to validate analytical measurements for nearly one hundred years. The predominant mode of certifying inorganic constituents in complex-matrix SRMs is through the use of two critically evaluated, independent analytical techniques at NIST. These techniques should have no significant sources of error in common. The use of nuclear analytical methods in combination with one of the chemically based analytical method at NIST eliminates the possibility of any significant, common error source. The inherent characteristics of the various forms of nuclear analytical methods make them extremely valuable for SRM certification. Instrumental NAA is nondestructive, which eliminates the possibility of any dissolution problems, and often provides homogeneity information. Radiochemical NAA typically provides nearly blank-free determinations of some highly important, but difficult elements at very low levels. Prompt-gamma NAA complements INAA, and provides independent determinations of some key elements. In addition, all significant uncertainty components can be evaluated for these techniques, and we believe these methods can meet all the requirements of a primary method of measurement as defined by ISO and the CCQM. NIST has certified several SRMs using INAA and RNAA as primary methods. In addition, NIST has compared measurements by INAA and PGAA with other primary methods as part of the CCQM intercomparisons of national metrology institutes. Some significant SRMs recently certified for inorganic constituents with contributions from the nuclear analytical methods include: Toxic Substances in Urine (SRM 2670a), Lake Superior Fish Tissue (SRM 1946), Air Particulate on Filter Media (SRM 2783), Inorganics in Marine Sediment (SRM 2702), Sediment for Solid Sampling (Small

  16. En introduktion til CARM: The Conversation Analytic Role-Play Method

    DEFF Research Database (Denmark)

    Lange, Simon Bierring

    2014-01-01

    Dette working paper er en introduktion til og kort diskussion af workshopmetoden Conversation Analytic Role-Play Method (CARM), som er en metode udviklet til at afholde workshops på baggrund af resultater fra interaktionsanalyser. Artiklen er den første introduktion til CARM-metoden på dansk, og...

  17. Optimization of offshore wind turbine support structures using analytical gradient-based method

    OpenAIRE

    Chew, Kok Hon; Tai, Kang; Ng, E.Y.K.; Muskulus, Michael

    2015-01-01

    Design optimization of the offshore wind turbine support structure is an expensive task; due to the highly-constrained, non-convex and non-linear nature of the design problem. This report presents an analytical gradient-based method to solve this problem in an efficient and effective way. The design sensitivities of the objective and constraint functions are evaluated analytically while the optimization of the structure is performed, subject to sizing, eigenfrequency, extreme load an...

  18. The analytic nodal method in cylindrical geometry

    International Nuclear Information System (INIS)

    Prinsloo, Rian H.; Tomasevic, Djordje I.

    2008-01-01

    Nodal diffusion methods have been used extensively in nuclear reactor calculations, specifically for their performance advantage, but also for their superior accuracy. More specifically, the Analytic Nodal Method (ANM), utilising the transverse integration principle, has been applied to numerous reactor problems with much success. In this work, a nodal diffusion method is developed for cylindrical geometry. Application of this method to three-dimensional (3D) cylindrical geometry has never been satisfactorily addressed and we propose a solution which entails the use of conformal mapping. A set of 1D-equations with an adjusted, geometrically dependent, inhomogeneous source, is obtained. This work describes the development of the method and associated test code, as well as its application to realistic reactor problems. Numerical results are given for the PBMR-400 MW benchmark problem, as well as for a 'cylindrisized' version of the well-known 3D LWR IAEA benchmark. Results highlight the improved accuracy and performance over finite-difference core solutions and investigate the applicability of nodal methods to 3D PBMR type problems. Results indicate that cylindrical nodal methods definitely have a place within PBMR applications, yielding performance advantage factors of 10 and 20 for 2D and 3D calculations, respectively, and advantage factors of the order of 1000 in the case of the LWR problem

  19. Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes

    Czech Academy of Sciences Publication Activity Database

    Fanfrlík, Jindřich; Holub, Josef; Růžičková, Z.; Řezáč, Jan; Lane, P. D.; Wann, D. A.; Hnyk, Drahomír; Růžička, A.; Hobza, Pavel

    2016-01-01

    Roč. 17, č. 21 (2016), s. 3373-3376 ISSN 1439-4235 R&D Projects: GA ČR(CZ) GBP208/12/G016; GA ČR(CZ) GA15-05677S Institutional support: RVO:61388963 ; RVO:61388980 Keywords : bromine * carboranes * halogen bonds * sigma holes * X-ray crystal structure Subject RIV: CF - Physical ; Theoretical Chemistry; CA - Inorganic Chemistry (UACH-T) Impact factor: 3.075, year: 2016

  20. Strength and Character of Halogen Bonds in Protein-Ligand Complexes

    Czech Academy of Sciences Publication Activity Database

    Riley, Kevin Eugene; Hobza, Pavel

    2011-01-01

    Roč. 11, č. 10 (2011), s. 4272-4278 ISSN 1528-7483 R&D Projects: GA MŠk LC512 Grant - others:Research and Development for Innovations of European Social Fund(XE) CZ.1.05/2.1.00/03.0058 Institutional research plan: CEZ:AV0Z40550506 Keywords : halogen bond * protein-ligand complexes * calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.720, year: 2011

  1. Decomposition of halogenated organic chemicals in ionic liquid by ionizing radiation

    International Nuclear Information System (INIS)

    Kimura, A.; Taguchi, M.; Kojima, T.; Nagaishi, R.; Hiratsuka, H.

    2006-01-01

    Introduction: Halogenated organic chemicals such as polychlorodibenzo-p-dioxin, polychlorobiphenyls and hexachlorobenzene are widely spread in water environment. These pollutants are persistent against advanced oxidation treatments such as ozone/UV, ozone/hydrogen peroxide, ionizing radiation and photocatalysts. The ionizing radiation, however, can also produce homogeneously and quantitatively reducing species in water. On the other hand, room temperature ionic liquids (RTILs) have unique properties such as nonflammable, high polarity, low melting point, hydrophobicity and wide electrochemical window. The combined method of reduction by ionizing radiation and RTILs is investigated as a new environmental conservation technology. Experimental: Chlorophenol (CP) is selected as model chemicals having the main frame of halogenated organic chemicals. Each o - , m - and p-CP were irradiated with 60 Co γ-ray in each diethylmethyl(2-methoxy-ethyl)ammonium bis(trifluoromethylsulfonyl)imide (DEMMA- TFSI), diethylmethyl(2-methoxyethyl)-ammonium tetrafluoroborate (DEMMA-BF4), methanol and ethanol as solvent. Decomposition of CP and formation of irradiation products were studied using HPLC, LC-MS and ion chromatography. Results and discussion: Concentration of CP in each solution decreased as a function of dose. G-value was estimated from the slope at the primary stage of the decomposition curve. The G(-CP) and G(Phenol) were shown in Table 1. G(-CP) in the aliphatic alcohols was 0.21 to 0.37, which is lower than G-value of reducing species in the alcohols, e.g. G=1.0 to 1.5 for solvated electron. Since the rate constant for reaction of CP with hydrated electron is 1.3 x 10 9 mol -1 ·dm 3 ·s -1 , the reverse reaction is considered to attribute. G(-CP) in DEMMA-TFSI or DEMMA-BF4 was about 2 to 3 times higher than that in each alcohol. Lifetime of the reducing species in RTILs would be longer than that in each alcohol. G(-CP) in DEMMA-TFSI decreased by adding acetone or oxygen

  2. A method for the electrolytic coating of uranium or uranium alloy parts, and parts thus obtained

    International Nuclear Information System (INIS)

    1973-01-01

    A method, preceded by a surface treatment, for applying an electrolytic coating (e.g. of nickel) on uranium, or uranium alloy parts. This method is characterized in that the previous surface treatment comprises a chemical removal of grease in halogenated solvent bath (free from halogen ions) and an anodic scouring in a buffered aqueous solution solution of an acid free from halogen ions. The coating can be applied to fuel elements for nuclear industry, counter-weight for aeronautics and space industries and to radiation shields [fr

  3. Halogen doping of II-VI semiconductors during molecular beam epitaxy

    Energy Technology Data Exchange (ETDEWEB)

    Waag, A.; Litz, Th.; Fischer, F.; Heinke, H.; Scholl, S.; Hommel, D.; Landwehr, G. (Physikalisches Inst. der Univ. Wuerzburg (Germany)); Bilger, G. (Zentrum fuer Sonnenenergie und Wasserstoff-Forschung, Stuttgart (Germany))

    1994-04-14

    Results on the halogen doping of CdTe, (CdMn)Te as well as (CdMg)Te thin films and quantum well structures are reported. The structures were grown by molecular beam epitaxy. The samples have been investigated by Van der Pauw, photoconductivity, X-ray diffraction, XPS and SIMS measurements. ZnCl[sub 2] and ZnBr[sub 2] have been used as dopant sources. Free carrier concentrations at room temperature above 10[sup 18] cm[sup -3] can easily be achieved for CdTe for a wide range of Cd/Te flux ratios and substrate temperatures. In the ternary alloys, the free carrier concentration decreases drastically with increasing x-values, despite a constant incorporation of the dopant species. In addition, persistent photoconductivity has been observed in n-type doped ternary thin films at low temperatures. The decrease of the free carrier concentration with x-value is common to other wide-gap ternary alloys, and the reason for it is discussed in the frame of DX-like deep donor impurities in ternary II-VI compounds. In first experiments on planar halogen doping of CdTe, a doping level of 5x10[sup 18] cm[sup -3] could be reached in the doped regions, the highest value ever reported for CdTe. A clear influence of dopant incorporation on the structural quality of CdTe thin films has been seen even for dopant concentrations of as low as 10[sup 18] cm[sup -3]. The FWHM of the rocking curves decreased by a factor of 2 with increasing dopant incorporation. SIMS as well as XPS measurements demonstrate that the Cl/Zn and Br/Zn ratio in the doped films is 2/1, but no chemical shift corresponding to Zn-Cl or Zn-Br bonds could be detected. A model for the incorporation of the halogens is proposed on the basis of these results

  4. Selection criteria for oxidation method in total organic carbon measurement.

    Science.gov (United States)

    Yoon, GeunSeok; Park, Sang-Min; Yang, Heuiwon; Tsang, Daniel C W; Alessi, Daniel S; Baek, Kitae

    2018-05-01

    During the measurement of total organic carbon (TOC), dissolved organic carbon is converted into CO 2 by using high temperature combustion (HTC) or wet chemical oxidation (WCO). However, the criteria for selecting the oxidation methods are not clear. In this study, the chemical structures of organic material were considered as a key factor to select the oxidation method used. Most non-degradable organic compounds showed a similar oxidation efficiency in both methods, including natural organic compounds, dyes, and pharmaceuticals, and thus both methods are appropriate to measure TOC in waters containing these compounds. However, only a fraction of the carbon in the halogenated compounds (perfluorooctanoic acid and trifluoroacetic acid) were oxidized using WCO, resulting in measured TOC values that are considerably lower than those determined by HTC. This result is likely due to the electronegativity of halogen elements which inhibits the approach of electron-rich sulfate radicals in the WCO, and the higher bond strength of carbon-halogen pairs as compared to carbon-hydrogen bonds, which results in a lower degree of oxidation of the compounds. Our results indicate that WCO could be used to oxidize most organic compounds, but may not be appropriate to quantify TOC in organic carbon pools that contain certain halogenated compounds. Copyright © 2018 Elsevier Ltd. All rights reserved.

  5. Analytical method for the isotopic characterization of soils

    International Nuclear Information System (INIS)

    Sibello Hernandez, Rita; Cozzella, Maria Letizia; Mariani, Mario

    2014-01-01

    The aim of this work was to develop an analytical method in order to determine the isotopic composition of different elements in soil samples and to determine the existence of contamination. The method used in the digestion of the samples was the EPA 3050B, and some metal concentration were determined including uranium and thorium. For elements with even lower concentrations such as plutonium and radium a treatment after mineralization by EPA, was necessary. The measurement technique used was mass spectrometry with quadrupole and plasma induced associated (ICP-MS). Results of the analysis performed in two laboratories showed a good correspondence. This method allowed to perform the isotopic characterization of studied soils and results showed that the studied soils do not present any local pollution and that the presence of plutonium-239, is due to global failure

  6. Flue gas corrosion through halogen compounds in fuel gas

    Energy Technology Data Exchange (ETDEWEB)

    Eisenmann, R

    1987-04-01

    The halogens of chlorine and fluorine greatly influence the corrosion speed of metal materials. If small quantities of chlorinated and/or fluorinated hydrocarbons are present in fuel gas like in landfill gas, they must not result in enhanced corrosion of gas appliances. Data from literature and the initial results of tests run by the author indicate that quantities at about 10 mg/cbm (in terms of chlorine) can be assumed not to cause any noticeable acceleration of corrosion speed.

  7. Optical modulation in nematic phase of halogen substituted hydrogen bonded liquid crystals

    Science.gov (United States)

    Vijayakumar, V. N.; Madhu Mohan, M. L. N.

    2012-01-01

    A series of halogen-substituted hydrogen-bonded liquid crystalline complexes have been designed and synthesised. A successful attempt has been made to form complementary hydrogen bonding between the dodecyloxy benzoic acid (12BAO) and halogen-substituted benzoic acids and the physical properties exhibited by the individual complexes are studied. The complexes obtained are analysed by polarising optical microscope (POM), differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR) and dielectric studies. The formation of complementary hydrogen bond is confirmed through FTIR spectra. An interesting feature of this series is the observation of a field-induced transition (FiT) in nematic phase. Another interesting phenomenon is the observation of a new smectic X phase (worm-like texture) in all the synthesised complexes. Dielectric relaxation studies in the smectic C phase of these hydrogen bonded complexes along with the Arrhenius and the Cole-Cole plots are discussed. Optical tilt angle in smectic C phase and the corresponding fitted data analysis concur with the Mean field theory prediction.

  8. Hydrogenated and halogenated blue phosphorene as Dirac materials: A first principles study

    International Nuclear Information System (INIS)

    Sun, Minglei; Wang, Sake; Yu, Jin; Tang, Wencheng

    2017-01-01

    Highlights: • The fully hydrogenated and halogenated blue phosphorenes are 2D Dirac materials. • The Dirac cone in fluorinated and iodinated blue phosphorenes lies exactly at the Fermi level. • The mass density of hydrogenated and fluorinated blue phosphorenes is rather small. - Abstract: Using first-principles calculations, we systematically investigate the structures and electronic properties of fully hydrogenated and halogenated blue phosphorene (P_2X_2). All these systems possess Dirac cone at high-symmetry K point, which are mainly contributed by P s p_x p_y orbitals. The Dirac cone in P_2F_2 and P_2I_2 systems lies exactly at the Fermi level. Formation energy analysis denotes that all the systems are energetically stable except P_2I_2. The mass density for P_2H_2 and P_2F_2 systems is rather small. Our calculations proposed that these systems, especially P_2F_2 system, have great potential applications in future nanoelectronics.

  9. Negative atomic halogens incident on argon and molecular nitrogen: electron detachment studies

    International Nuclear Information System (INIS)

    Jalbert, G; Medina, A; Magalhaes, S D; Wolff, W; Barros, A L F de; Carrilho, P; Rocha, A B; Faria, N V de Castro

    2007-01-01

    During the last years we have measured total detachment cross sections of atomic and cluster anions colliding with gases in the velocity range of 0.2 to 1.8 a.u. In particular, we measured negative atomic halogens incident on argon and molecular nitrogen. These last data are for the first time analyzed using the simple semi-classical model that we have developed. For that purpose, the values of elastic plus inelastic cross sections for impact of free electrons on Ar and N 2 , the latter showing a shape resonance, convoluted with the anion's outermost electron momentum distribution yielded the overall shape of the anion cross sections. Inclusion of a velocity independent additive term, interpreted as an effective area of the collision region, led to accurate absolute cross section values. The high affinity of the halogens and the existence of a not well described resonance in the e-N 2 collision, are characteristics that may be used to delimit the scope and validity of the model

  10. Radiochemical methods. Analytical chemistry by open learning

    Energy Technology Data Exchange (ETDEWEB)

    Geary, W.J.; James, A.M. (ed.)

    1986-01-01

    This book presents the analytical uses of radioactive isotopes within the context of radiochemistry as a whole. It is designed for scientists with relatively little background knowledge of the subject. Thus the initial emphasis is on developing the basic concepts of radioactive decay, particularly as they affect the potential usage of radioisotopes. Discussion of the properties of various types of radiation, and of factors such as half-life, is related to practical considerations such as counting and preparation methods, and handling/disposal problems. Practical aspects are then considered in more detail, and the various radioanalytical methods are outlined with particular reference to their applicability. The approach is 'user friendly' and the use of self assessment questions allows the reader to test his/her understanding of individual sections easily. For those who wish to develop their knowledge further, a reading list is provided.

  11. Precision profiles and analytic reliability of radioimmunologic methods

    International Nuclear Information System (INIS)

    Yaneva, Z.; Popova, Yu.

    1991-01-01

    The aim of the present study is to investigate and compare some methods for creation of 'precision profiles' (PP) and to clarify their possibilities for determining the analytical reliability of RIA. Only methods without complicated mathematical calculations has been used. The reproducibility in serums with a concentration of the determinable hormone in the whole range of the calibration curve has been studied. The radioimmunoassay has been performed with TSH-RIA set (ex East Germany), and comparative evaluations - with commercial sets of HOECHST (Germany) and AMERSHAM (GB). Three methods for obtaining the relationship concentration (IU/l) -reproducibility (C.V.,%) are used and a comparison is made of their corresponding profiles: preliminary rough profile, Rodbard-PP and Ekins-PP. It is concluded that the creation of a precision profile is obligatory and the method of its construction does not influence the relationship's course. PP allows to determine concentration range giving stable results which improves the efficiency of the analitical work. 16 refs., 4 figs

  12. Simulation of an Electromagnetic Acoustic Transducer Array by Using Analytical Method and FDTD

    Directory of Open Access Journals (Sweden)

    Yuedong Xie

    2016-01-01

    Full Text Available Previously, we developed a method based on FEM and FDTD for the study of an Electromagnetic Acoustic Transducer Array (EMAT. This paper presents a new analytical solution to the eddy current problem for the meander coil used in an EMAT, which is adapted from the classic Deeds and Dodd solution originally intended for circular coils. The analytical solution resulting from this novel adaptation exploits the large radius extrapolation and shows several advantages over the finite element method (FEM, especially in the higher frequency regime. The calculated Lorentz force density from the analytical EM solver is then coupled to the ultrasonic simulations, which exploit the finite-difference time-domain (FDTD method to describe the propagation of ultrasound waves, in particular for Rayleigh waves. Radiation pattern obtained with Hilbert transform on time-domain waveforms is proposed to characterise the sensor in terms of its beam directivity and field distribution along the steering angle, which can produce performance parameters for an EMAT array, facilitating the optimum design of such sensors.

  13. Comparison of Three Analytical Methods for Separation of Mineral and Chelated Fraction from an Adulterated Zn-EDTA Fertilizer

    International Nuclear Information System (INIS)

    Khan, M.S.; Qazi, M.A.; Khan, N.A.; Mian, S.M.; Ahmed, N.; Ahmed, N.

    2013-01-01

    Summary: Different analytical procedures are being employed in the world to quantify the chelated portion in a Zn-EDTA fertilizer. Agriculture Department, Government of the Punjab is following Shahid's analytical method in this regard. This method is based on Ion-chromatography (IC) that separates the mineral zinc (Zn) from an adulterated Zn-EDTA fertilizer sample i.e. mixture of mineral and chelated Zn fractions. To find out its effectiveness and suitability, this comparative study was carried out by analyzing adulterated, non-adulterated Zn-EDTA standard and Zn-EDTA samples taken from market in thrice following three methods namely Shahid's (IC) analytical method, Atomic Absorption Spectrophotometric (AAS) method based on the principle of precipitating the mineral Zn fraction at high pH value by using alkali solution of suitable concentration and analysis of filtrate containing only chelated fraction and Association of Official Analytical Chemists (AOAC) method FM-841 respectively. Adulterated Zn-EDTA samples were prepared by mixing of known quantity of mineral Zn with chelated Zn-EDTA standard. The results showed that Shahid's analytical method and AAS method, both successfully estimated the chelated fraction. The AOAC FM-841 method was insensitive to put a ceiling on the mineral fraction hence did not furnish the reliable results. The Shahid's analytical method was selected being equallyeffective to produce reliable results both for solid and liquid Zn-EDTA samples. The AAS method was comparable in only liquid samples. (author)

  14. MS-Based Analytical Techniques: Advances in Spray-Based Methods and EI-LC-MS Applications

    Science.gov (United States)

    Medina, Isabel; Cappiello, Achille; Careri, Maria

    2018-01-01

    Mass spectrometry is the most powerful technique for the detection and identification of organic compounds. It can provide molecular weight information and a wealth of structural details that give a unique fingerprint for each analyte. Due to these characteristics, mass spectrometry-based analytical methods are showing an increasing interest in the scientific community, especially in food safety, environmental, and forensic investigation areas where the simultaneous detection of targeted and nontargeted compounds represents a key factor. In addition, safety risks can be identified at the early stage through online and real-time analytical methodologies. In this context, several efforts have been made to achieve analytical instrumentation able to perform real-time analysis in the native environment of samples and to generate highly informative spectra. This review article provides a survey of some instrumental innovations and their applications with particular attention to spray-based MS methods and food analysis issues. The survey will attempt to cover the state of the art from 2012 up to 2017.

  15. Analytical chemistry in semiconductor manufacturing: Techniques, role of nuclear methods and need for quality control

    International Nuclear Information System (INIS)

    1989-06-01

    This report is the result of a consultants meeting held in Gaithersburg, USA, 2-3 October 1987. The meeting was hosted by the National Bureau of Standards and Technology, and it was attended by 18 participants from Denmark, Finland, India, Japan, Norway, People's Republic of China and the USA. The purpose of the meeting was to assess the present status of analytical chemistry in semiconductor manufacturing, the role of nuclear analytical methods and the need for internationally organized quality control of the chemical analysis. The report contains the three presentations in full and a summary report of the discussions. Thus, it gives an overview of the need of analytical chemistry in manufacturing of silicon based devices, the use of nuclear analytical methods, and discusses the need for quality control. Refs, figs and tabs

  16. Detection of food irradiation - two analytical methods

    International Nuclear Information System (INIS)

    1994-01-01

    This publication summarizes the activities of Nordic countries in the field of detection of irradiated food. The National Food Agency of Denmark has coordinated the project. The two analytical methods investigated were: the gas-chromatographic determination of the hydrocarbon/lipid ratio in irradiated chicken meat, and a bioassay based on microelectrophoresis of DNA from single cells. Also a method for determination of o-tyrosine in the irradiated and non-irradiated chicken meat has been tested. The first method based on radiolytical changes in fatty acids, contained in chicken meat, has been tested and compared in the four Nordic countries. Four major hydrocarbons (C16:2, C16:3, C17:1 and C17:2) have been determined and reasonable agreement was observed between the dose level and hydrocarbons concentration. Results of a bioassay, where strand breaks of DNA are demonstrated by microelectrophoresis of single cells, prove a correlation between the dose levels and the pattern of DNA fragments migration. The hydrocarbon method can be applied to detect other irradiated, fat-containing foods, while the DNA method can be used for some animal and some vegetable foods as well.Both methods allow to determine the fact of food irradiation beyond any doubt, thus making them suitable for food control analysis. The detailed determination protocols are given. (EG)

  17. The Methodical Instrumentarium for Analytical Monitoring of Markets for High-Tech Products

    Directory of Open Access Journals (Sweden)

    Mikaelian Suren G.

    2017-10-01

    Full Text Available The article is aimed at clarifying the essential characteristics of high-tech products and specifying the features of analytical monitoring of markets for high-tech products. The conceptual approaches to interpretation of the essence of high-tech products as a basic concept in the categorical apparatus for researching the systemic and complex processes of technological development have been clarified. The most efficient instruments for assessing innovation processes in the high-tech sphere have been systematized. The methodical instrumentarium for analytical monitoring of the markets for high-tech products has been clarified. The terminology of a high-tech product has been clarified in order to formulate the methodical instrumentarium for analytical monitoring of market for high-tech products. It has been determined that «high-tech products» are the original basic concept in the categorical apparatus for researching the systemic and complex processes of the high-tech market that needs to be concretized. Conceptual approaches to the essence of high-tech products have been systematized.

  18. Rational Selection, Criticality Assessment, and Tiering of Quality Attributes and Test Methods for Analytical Similarity Evaluation of Biosimilars.

    Science.gov (United States)

    Vandekerckhove, Kristof; Seidl, Andreas; Gutka, Hiten; Kumar, Manish; Gratzl, Gyöngyi; Keire, David; Coffey, Todd; Kuehne, Henriette

    2018-05-10

    Leading regulatory agencies recommend biosimilar assessment to proceed in a stepwise fashion, starting with a detailed analytical comparison of the structural and functional properties of the proposed biosimilar and reference product. The degree of analytical similarity determines the degree of residual uncertainty that must be addressed through downstream in vivo studies. Substantive evidence of similarity from comprehensive analytical testing may justify a targeted clinical development plan, and thus enable a shorter path to licensing. The importance of a careful design of the analytical similarity study program therefore should not be underestimated. Designing a state-of-the-art analytical similarity study meeting current regulatory requirements in regions such as the USA and EU requires a methodical approach, consisting of specific steps that far precede the work on the actual analytical study protocol. This white paper discusses scientific and methodological considerations on the process of attribute and test method selection, criticality assessment, and subsequent assignment of analytical measures to US FDA's three tiers of analytical similarity assessment. Case examples of selection of critical quality attributes and analytical methods for similarity exercises are provided to illustrate the practical implementation of the principles discussed.

  19. Phosphorylated lignin as a halogen-free flame retardant additive for epoxy composites

    Science.gov (United States)

    Gamini P. Mendis; Sydney G. Weiss; Matthew Korey; Charles R. Boardman; Mark Dietenberger; Jeffrey P. Youngblood; John A. Howarter

    2016-01-01

    Sustainable, non-halogenated flame retardants are desired for a variety of industry applications. Lignin, as an industrially processed wood derivative, has been examined as a potential sustainable flame retardant additive to polymer systems. Here, the lignin is phosphorylated using a pyridine-catalysed esterification reaction with diphenyl phosphoryl chloride to...

  20. Methods for the calculation of uncertainty in analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Suh, M. Y.; Sohn, S. C.; Park, Y. J.; Park, K. K.; Jee, K. Y.; Joe, K. S.; Kim, W. H

    2000-07-01

    This report describes the statistical rules for evaluating and expressing uncertainty in analytical chemistry. The procedures for the evaluation of uncertainty in chemical analysis are illustrated by worked examples. This report, in particular, gives guidance on how uncertainty can be estimated from various chemical analyses. This report can be also used for planning the experiments which will provide the information required to obtain an estimate of uncertainty for the method.

  1. TEGDMA and UDMA monomers released from composite dental material polymerized with diode and halogen lamps.

    Science.gov (United States)

    Wacławczyk, Agnieszka; Postek-Stefańska, Lidia; Pietraszewska, Daria; Birkner, Ewa; Zalejska-Fiolka, Jolanta; Wysoczańska-Jankowicz, Iwona

    2018-03-20

    More than 35 substances released from composite fillings have been identified. Among these, basic monomers and the so-called co-monomers are most often reported. The substances released from polymer-based materials demonstrate allergenic, cytotoxic, genotoxic, mutagenic, embryotoxic, teratogenic, and estrogenic properties. The aim of this study was to measure the amounts of triethylene glycol dimethacrylate (TEGDMA) and urethane dimethacrylate (UDMA) monomers released from composite dental fillings to citrate-phosphate buffer with the pH of 4, 6, 8 after 24 h and 6 months from the polymerization. Ten samples for each polymerization method had been made from the composite material (Filtek Supreme XT, 3M ESPE, St. Paul, USA), which underwent polymerization using the following lamps: halogen lamp (Translux CL, Heraeus Kulzer, Hanau, Germany) (sample H) and diode lamp (Elipar Freelight 2, 3M ESPE), with soft start function (group DS) and without that function (group DWS). It has been demonstrated that the type of light-curing units has a significant impact on the amount of TEGDMA and UDMA released. The amount of UDMA and TEGDMA monomers released from composite fillings differed significantly depending on the source of polymerization applied, as well as the pH of the solution and sample storage time. Elution of the monomers from composite material polymerized using halogen lamp was significantly greater as compared to curing with diode lamps.

  2. Diversity of band gap and photoluminescence properties of lead halide perovskite: A halogen-dependent spectroscopic study

    Science.gov (United States)

    Yu, Wenlei; Jiang, Yunfeng; Zhu, Xiuwei; Luo, Chunhua; Jiang, Kai; Chen, Liangliang; Zhang, Juan

    2018-05-01

    The effects of halogen substitution on microstructure, optical absorption, and phonon modes for perovskite CH3NH3PbX3 (MAPbX3, X = I/Br/Cl) films grown on FTO substrates have been investigated. The X-ray diffraction analysis exhibited good crystallization, and the strong diffraction peak assigned to (1 0 0) c for X = Br/Cl shifted toward a higher angle compared to (1 1 0) t of MAPbI3. Band-gap tuning from 1.63 to 2.37 to 3.11 eV in the I-Br-Cl series can be found due to the halogen effects. These energy values closely match the positions of peak determined from photoluminescence experiments. The remarkable absorption dip and emission peak appear for the MAPbBr3, suggesting higher crystallinity under the same preparation conditions. The wavenumbers of main IR-vibrations slightly decrease with ionic radius of the halogen increasing (in the order of Cl-Br-I), which related to the increasing polarizability. These results provide important progress towards the understanding of the halide role in the realization of high performance MAPbX3-based solar cells.

  3. Downstream processing and chromatography based analytical methods for production of vaccines, gene therapy vectors, and bacteriophages

    Science.gov (United States)

    Kramberger, Petra; Urbas, Lidija; Štrancar, Aleš

    2015-01-01

    Downstream processing of nanoplexes (viruses, virus-like particles, bacteriophages) is characterized by complexity of the starting material, number of purification methods to choose from, regulations that are setting the frame for the final product and analytical methods for upstream and downstream monitoring. This review gives an overview on the nanoplex downstream challenges and chromatography based analytical methods for efficient monitoring of the nanoplex production. PMID:25751122

  4. Natural elimination of volatile halogenated hydrocarbons from the environment

    Energy Technology Data Exchange (ETDEWEB)

    Harress, H.M.; Grathwohl, P.; Torunski, H.

    1987-01-01

    Recently carried out field investigations of groundwater contaminations with volatile halogenated hydrocarbons have shown evidence of natural elimination of these hazardous substances. This elimination effects is rare and observed in connection with special geological conditions. With regard to some contaminated sites, the following mechanisms for this behaviour are discussed: 1. Stripping by naturally ascending gases. 2. Sorption on soil organic matter. 3. Biodegradation. The so far compiled knowledge allowed to develop further research programmes, which are pursued in various projects.

  5. Tumour radiosensitization with the halogenated pyrimidines 5'-bromo-and 5'-iododeoxyuridine

    Energy Technology Data Exchange (ETDEWEB)

    Epstein, A.H.; Cook, J.A.; Goffman, T. (National Cancer Inst., Bethesda, MD (United States)); Glatstein, E. (Texas Univ., Dallas, TX (United States). Southwestern Medical Center)

    1993-02-01

    The authors review studies of the use of iododeoxyuridine (IdUrd) and bromodeoxyuridine as radiosensitizers and attempt to correlate the clinical outcome for patients treated with radiation and IdUrd with the extent of halogenated pyrimidine cellular uptake and incorporation. (U.K.).

  6. No Impact of the Analytical Method Used for Determining Cystatin C on Estimating Glomerular Filtration Rate in Children.

    Science.gov (United States)

    Alberer, Martin; Hoefele, Julia; Benz, Marcus R; Bökenkamp, Arend; Weber, Lutz T

    2017-01-01

    Measurement of inulin clearance is considered to be the gold standard for determining kidney function in children, but this method is time consuming and expensive. The glomerular filtration rate (GFR) is on the other hand easier to calculate by using various creatinine- and/or cystatin C (Cys C)-based formulas. However, for the determination of serum creatinine (Scr) and Cys C, different and non-interchangeable analytical methods exist. Given the fact that different analytical methods for the determination of creatinine and Cys C were used in order to validate existing GFR formulas, clinicians should be aware of the type used in their local laboratory. In this study, we compared GFR results calculated on the basis of different GFR formulas and either used Scr and Cys C values as determined by the analytical method originally employed for validation or values obtained by an alternative analytical method to evaluate any possible effects on the performance. Cys C values determined by means of an immunoturbidimetric assay were used for calculating the GFR using equations in which this analytical method had originally been used for validation. Additionally, these same values were then used in other GFR formulas that had originally been validated using a nephelometric immunoassay for determining Cys C. The effect of using either the compatible or the possibly incompatible analytical method for determining Cys C in the calculation of GFR was assessed in comparison with the GFR measured by creatinine clearance (CrCl). Unexpectedly, using GFR equations that employed Cys C values derived from a possibly incompatible analytical method did not result in a significant difference concerning the classification of patients as having normal or reduced GFR compared to the classification obtained on the basis of CrCl. Sensitivity and specificity were adequate. On the other hand, formulas using Cys C values derived from a compatible analytical method partly showed insufficient

  7. Molecular recognition of halogen-tagged aromatic VOCs at the air-silicon interface.

    Science.gov (United States)

    Condorelli, Guglielmo G; Motta, Alessandro; Favazza, Maria; Gurrieri, Ettore; Betti, Paolo; Dalcanale, Enrico

    2010-01-14

    Selective and reversible complexation of halogen-tagged aromatic VOCs by a quinoxaline cavitand-decorated Si surface is demonstrated. The specific host-guest interactions of the Si-bonded receptors are proved to be responsible of the surface recognition properties, while extracavity non specific adsorptions are totally suppressed compared to the bulk material.

  8. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1979-February 14, 1980

    International Nuclear Information System (INIS)

    Rack, E.P.

    1980-02-01

    The program consists of six interrelated areas: (1) Reactions of iodine with alkenes and alkynes activated by radiative neutron capture and isomeric transition in low pressure gaseous systems employing additives and rare gas moderators, high pressure, and liquid systems. Special attention was given to the reactivity of excited complex formation and structural effects of electrophilic iodine attack on various pi-bond systems. (2) The gas-to-condensed phase transition in halogen high energy chemistry. Current interest involves the study of caging effects of an ice lattice on recombination reactions involving neutron-irradiated frozen aqueous solutions of halogenated organic and biochemical solutes in order to learn more about kinetic energy effects, halogen size, solute molecule size, steric effects and hydrogen bonding within an ice lattice cage. (3) Systematics of halogen hot atom reactions. The reactions of /sup 80m/Br, 80 Br, /sup 82m/Br + 82 Br, 82 Br, 82 Br, 128 I, 130 I, and /sup 130m/I + 130 I activated by radiative neutron capture or isomeric transition in hydrocarbons and halo-substituted alkanes in low pressure and high pressure gaseous systems employing additives and rare gas moderators are currently being studied. (4) Mathematical and computer simulation studies of caging events within an ice lattice are being investigated. (5) At Brookhaven National Laboratory, cyclotron-produced chlorine and fluorine hot atoms substitution reactions with molecules possessing a single chiral center are under investigation. (6) The applications of high energy techniques and concepts to neutron activation analysis for trace elements and trace molecule determinations in biological systems was continued

  9. Weak Activity of Haloalkane Dehalogenase LinB with 1,2,3-Trichloropropane Revealed by X-Ray Crystallography and Microcalorimetry▿

    OpenAIRE

    Monincová, Marta; Prokop, Zbyněk; Vévodová, Jitka; Nagata, Yuji; Damborský, Jiří

    2007-01-01

    1,2,3-Trichloropropane (TCP) is a highly toxic and recalcitrant compound. Haloalkane dehalogenases are bacterial enzymes that catalyze the cleavage of a carbon-halogen bond in a wide range of organic halogenated compounds. Haloalkane dehalogenase LinB from Sphingobium japonicum UT26 has, for a long time, been considered inactive with TCP, since the reaction cannot be easily detected by conventional analytical methods. Here we demonstrate detection of the weak activity (kcat = 0.005 s−1) of Li...

  10. Fault feature analysis of cracked gear based on LOD and analytical-FE method

    Science.gov (United States)

    Wu, Jiateng; Yang, Yu; Yang, Xingkai; Cheng, Junsheng

    2018-01-01

    At present, there are two main ideas for gear fault diagnosis. One is the model-based gear dynamic analysis; the other is signal-based gear vibration diagnosis. In this paper, a method for fault feature analysis of gear crack is presented, which combines the advantages of dynamic modeling and signal processing. Firstly, a new time-frequency analysis method called local oscillatory-characteristic decomposition (LOD) is proposed, which has the attractive feature of extracting fault characteristic efficiently and accurately. Secondly, an analytical-finite element (analytical-FE) method which is called assist-stress intensity factor (assist-SIF) gear contact model, is put forward to calculate the time-varying mesh stiffness (TVMS) under different crack states. Based on the dynamic model of the gear system with 6 degrees of freedom, the dynamic simulation response was obtained for different tooth crack depths. For the dynamic model, the corresponding relation between the characteristic parameters and the degree of the tooth crack is established under a specific condition. On the basis of the methods mentioned above, a novel gear tooth root crack diagnosis method which combines the LOD with the analytical-FE is proposed. Furthermore, empirical mode decomposition (EMD) and ensemble empirical mode decomposition (EEMD) are contrasted with the LOD by gear crack fault vibration signals. The analysis results indicate that the proposed method performs effectively and feasibility for the tooth crack stiffness calculation and the gear tooth crack fault diagnosis.

  11. Solution and solid-phase halogen and C-H hydrogen bonding to perrhenate.

    Science.gov (United States)

    Massena, Casey J; Riel, Asia Marie S; Neuhaus, George F; Decato, Daniel A; Berryman, Orion B

    2015-01-28

    (1)H NMR spectroscopic and X-ray crystallographic investigations of a 1,3-bis(4-ethynyl-3-iodopyridinium)benzene scaffold with perrhenate reveal strong halogen bonding in solution, and bidentate association in the solid state. A nearly isostructural host molecule demonstrates significant C-H hydrogen bonding to perrhenate in the same phases.

  12. Degradation of halogenated aliphatic compounds by the ammonia- oxidizing bacterium Nitrosomonas europaea.

    OpenAIRE

    Vannelli, T; Logan, M; Arciero, D M; Hooper, A B

    1990-01-01

    Suspensions of Nitrosomonas europaea catalyzed the ammonia-stimulated aerobic transformation of the halogenated aliphatic compounds dichloromethane, dibromomethane, trichloromethane (chloroform), bromoethane, 1,2-dibromoethane (ethylene dibromide), 1,1,2-trichloroethane, 1,1,1-trichloroethane, monochloroethylene (vinyl chloride), gem-dichloroethylene, cis- and trans-dichloroethylene, cis-dibromoethylene, trichloroethylene, and 1,2,3-trichloropropane, Tetrachloromethane (carbon tetrachloride),...

  13. Perspectives on halogen bonding and other sigma-hole interactions: Lex parsimoniae (Occam's Razor)

    Czech Academy of Sciences Publication Activity Database

    Politzer, P.; Riley, Kevin Eugene; Bulat, F. A.; Murray, J. S.

    2012-01-01

    Roč. 998, SI (2012), s. 2-8 ISSN 2210-271X Institutional research plan: CEZ:AV0Z40550506 Keywords : halogen bonding * alpha-Hole bonding * hydrogen bonding * electrostatics /polarization * dispersion * electrostatic potentials Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.139, year: 2012

  14. An Analytical Method for the Abel Inversion of Asymmetrical Gaussian Profiles

    International Nuclear Information System (INIS)

    Xu Guosheng; Wan Baonian

    2007-01-01

    An analytical algorithm for fast calculation of the Abel inversion for density profile measurement in tokamak is developed. Based upon the assumptions that the particle source is negligibly small in the plasma core region, density profiles can be approximated by an asymmetrical Gaussian distribution controlled only by one parameter V 0 /D and V 0 /D is constant along the radial direction, the analytical algorithm is presented and examined against a testing profile. The validity is confirmed by benchmark with the standard Abel inversion method and the theoretical profile. The scope of application as well as the error analysis is also discussed in detail

  15. PATTERN RECOGNITION STUDIES OF HALOGENATED ORGANIC COMPOUNDS USING CONDUCTING POLYMER SENSOR ARRAYS. (R825323)

    Science.gov (United States)

    Direct measurement of volatile and semivolatile halogenated organic compounds of environmental interest was carried out using arrays of conducting polymer sensors. Mathematical expressions of the sensor arrays using microscopic polymer network model is described. A classical, non...

  16. Analytical methods used at IPR (Instituto de Pesquisas Radioativas - Minas Gerais, Brazil)

    International Nuclear Information System (INIS)

    Murta, C.C.

    The analytical methods available at IPR (MG-Brazil) for the routine determination of uranium are described. These methods are: gravimetric analysis; fluorescence spectroscopy, voltametry, polarography, absorption spectroscopy, beta-and gamma-radiometric analysis, gamma spectroscopy, activation analysis, X-rays fluorescence analysis and delayed neutron analysis. Some additional methods for the study of mineral ores, such as X-rays diffractometry, emmission spectroscopy, thermal analysis, etc, are also discussed [pt

  17. Separation of halogens from uranium compounds by means of pyrohydrolysis and their determination by ion chromatography

    International Nuclear Information System (INIS)

    Pires, M.A.F.; Brandao Filho, D.; Abrao, A.

    1987-07-01

    This paper describs the determination of fluorine in nuclear grade uranium compounds by means of phyrohydrolysis. A stream of wet oxygem at a temperature of 900 to 1000 0 C is passed through a quartz tube where the powdered samples is put. The halogens are volatilized as their respective acids that are absorbed in a buffer solution or water. The measurements are made with ion-seletive eletrodes or by ion chromatography. The sensitivity is of 1μg F - /g and 5μg Cl - /g. The separation of fluorine from uranium compounds by diferent methods is discussed. (Author) [pt

  18. 3D analytical method for the external dynamics of ship collisions and investigation of the coefficient of restitution

    Directory of Open Access Journals (Sweden)

    LIU Junfeng

    2017-03-01

    Full Text Available The analytical method for predicting the dynamic responses of a ship in a collision scenario features speed and accuracy,and the external dynamics constitute an important part. A 3D simplified analytical method is implemented by MATLAB and used to calculate the energy dissipation of ship-ship collisions. The results obtained by the proposed method are then compared with those of a 2D simplified analytical method. The total dissipated energy can be obtained through the proposed analytical method, and the influence of the collision heights,angles and locations on the dissipated energy is discussed on that basis. Furthermore,the effects of restitution on the conservative coefficients and the effects of conservative coefficients on energy dissipation are discussed. It is concluded that the proposed 3D analysis yields a lesser energy dissipation than that of the 2D analysis,and the collision height has a significant influence on the dissipated energy. In using the proposed simplified method,it is not safe to simplify the conservative coefficient as zero when the collision angle is greater than 90 degrees. In the future research, to get more accurate energy dissipation, it is a good way to adopt the 3D simplified analytical method instead of the 2D method.

  19. The chemical speciation and analysis of trace elements in sediment with Neutron Activation Analytical method(NAA) and atomic mass spectrometry

    International Nuclear Information System (INIS)

    Nam, Sang-Ho; Kim, Jae-Jin; Chung, Yong-Sam; Kim, Sun-Ha

    2003-01-01

    In this research, first of all, the analytical methods for the determination of major elements in sediment have been developed with ICP-MS (Inductively Coupled Plasma Mass Spectrometry). The analytical results of major elements (Al, Ca, K, Fe, Mg) with Cool ICP-MS were much better than those with normal ICP-MS. The analytical results were compared with those of NAA (Neutron Activation Analysis). NAA were a little superior to ICP-MS for the determination of major elements in sediment as a non-destructive trace analytical trace analytical method. The analytical methods for the determination of minor elements (Cr, Ce, U, Co, Pb, As, Se) have been also developed with ICP-MS. The analytical results by standard calibration curve with ICP-MS were not accurate due to the matrix interferences. Thus, the internal standard method was applied, then the analytical results for minor elements with ICP-MS were greatly improved. The analytical results obtained by ICP-MS were compared with those obtained by NAA. It showed that the two analytical methods have great capabilities for the determination of minor elements in sediments. Accordingly, the NAA will plan an important role in analysis of environment sample with complex matrix. ICP-MS also will play an important role because it has a great capability for the determination of Pb that could not be determined by NAA

  20. Contextual and Analytic Qualities of Research Methods Exemplified in Research on Teaching

    Science.gov (United States)

    Svensson, Lennart; Doumas, Kyriaki

    2013-01-01

    The aim of the present article is to discuss contextual and analytic qualities of research methods. The arguments are specified in relation to research on teaching. A specific investigation is used as an example to illustrate the general methodological approach. It is argued that research methods should be carefully grounded in an understanding of…

  1. Application of the invariant embedding method to analytically solvable transport problems

    Energy Technology Data Exchange (ETDEWEB)

    Wahlberg, Malin

    2005-05-01

    The applicability and performance of the invariant embedding method for calculating various transport quantities is investigated in this thesis. The invariant embedding method is a technique to calculate the reflected or transmitted fluxes in homogeneous half-spaces and slabs, without the need for solving for the flux inside the medium. In return, the embedding equations become non-linear, and in practical cases they need to be solved by numerical methods. There are, however, fast and effective iterative methods available for this purpose. The objective of this thesis is to investigate the performance of these iterative methods in model problems, in which also an exact analytical solution can be obtained. Some of these analytical solutions are also new, hence their derivation constitutes a part of the thesis work. The cases investigated in the thesis all concern the calculation of reflected fluxes from half-spaces. The first problem treated was the calculation of the energy spectrum of reflected (sputtered) particles from a multiplying medium, where the multiplication arises from recoil production (i.e. like binary fission), when bombarded by o flux of monoenergetic particles of the same type. Both constant cross sections and energy dependent cross sections with a power law dependence were used in the calculations. The second class of problems concerned the calculation of the path length distribution of reflected particles from a medium without multiplication. It is an interesting new observation that the distribution of the path length travelled in the medium before reflection can be calculated with invariant embedding methods, which actually do not solve the flux distribution in the medium. We have tested the accuracy and the convergence properties of the embedding method also for this case. Finally, very recently a theory of connecting the infinite and half-space medium solutions by embedding-like integral equations was developed and reported in the literature

  2. Application of the invariant embedding method to analytically solvable transport problems

    International Nuclear Information System (INIS)

    Wahlberg, Malin

    2005-05-01

    The applicability and performance of the invariant embedding method for calculating various transport quantities is investigated in this thesis. The invariant embedding method is a technique to calculate the reflected or transmitted fluxes in homogeneous half-spaces and slabs, without the need for solving for the flux inside the medium. In return, the embedding equations become non-linear, and in practical cases they need to be solved by numerical methods. There are, however, fast and effective iterative methods available for this purpose. The objective of this thesis is to investigate the performance of these iterative methods in model problems, in which also an exact analytical solution can be obtained. Some of these analytical solutions are also new, hence their derivation constitutes a part of the thesis work. The cases investigated in the thesis all concern the calculation of reflected fluxes from half-spaces. The first problem treated was the calculation of the energy spectrum of reflected (sputtered) particles from a multiplying medium, where the multiplication arises from recoil production (i.e. like binary fission), when bombarded by o flux of monoenergetic particles of the same type. Both constant cross sections and energy dependent cross sections with a power law dependence were used in the calculations. The second class of problems concerned the calculation of the path length distribution of reflected particles from a medium without multiplication. It is an interesting new observation that the distribution of the path length travelled in the medium before reflection can be calculated with invariant embedding methods, which actually do not solve the flux distribution in the medium. We have tested the accuracy and the convergence properties of the embedding method also for this case. Finally, very recently a theory of connecting the infinite and half-space medium solutions by embedding-like integral equations was developed and reported in the literature

  3. Effects of fluoride and other halogen ions on the external stress corrosion cracking of Type 304 austenitic stainless steel

    International Nuclear Information System (INIS)

    Whorlow, K.M.; Hutto, F.B. Jr.

    1997-07-01

    The drip procedure from the Standard Test Method for Evaluating the Influence of Thermal Insulation on External Stress Corrosion Cracking Tendency of Austenitic Stainless Steel (ASTM C 692-95a) was used to research the effect of halogens and inhibitors on the External Stress Corrosion Cracking (ESCC) of Type 304 stainless steel as it applies to Nuclear Regulatory Commission Regulatory Guide 1.36, Nonmetallic Thermal Insulation for Austenitic Stainless Steel. The solutions used in this research were prepared using pure chemical reagents to simulate the halogens and inhibitors found in insulation extraction solutions. The results indicated that sodium silicate compounds that were higher in sodium were more effective for preventing chloride-induced ESCC in Type 304 austenitic stainless steel. Potassium silicate (all-silicate inhibitor) was not as effective as sodium silicate. Limited testing with sodium hydroxide (all-sodium inhibitor) indicated that it may be effective as an inhibitor. Fluoride, bromide, and iodide caused minimal ESCC which could be effectively inhibited by sodium silicate. The addition of fluoride to the chloride/sodium silicate systems at the threshold of ESCC appeared to have no synergistic effect on ESCC. The mass ratio of sodium + silicate (mg/kg) to chloride (mg/kg) at the lower end of the NRC RG 1.36 Acceptability Curve was not sufficient to prevent ESCC using the methods of this research

  4. Comparison of three analytical methods for the determination of trace elements in whole blood

    International Nuclear Information System (INIS)

    Ward, N.I.; Stephens, R.; Ryan, D.E.

    1979-01-01

    Three different analytical techniques were compared in a study of the role of trace elements in multiple sclerosis. Data for eight elements (Cd, Co, Cr, Cu, Mg, Mn, Pb, Zn) from neutron activation, flame atomic absorption and electrothermal atomic absorption methods were compared and evaluated statistically. No difference (probability less than 0.001) was observed in the elemental values obtained. Comparison of data between suitably different analytical methods gives increased confidence in the results obtained and is of particular value when standard reference materials are not available. (Auth.)

  5. GenoSets: visual analytic methods for comparative genomics.

    Directory of Open Access Journals (Sweden)

    Aurora A Cain

    Full Text Available Many important questions in biology are, fundamentally, comparative, and this extends to our analysis of a growing number of sequenced genomes. Existing genomic analysis tools are often organized around literal views of genomes as linear strings. Even when information is highly condensed, these views grow cumbersome as larger numbers of genomes are added. Data aggregation and summarization methods from the field of visual analytics can provide abstracted comparative views, suitable for sifting large multi-genome datasets to identify critical similarities and differences. We introduce a software system for visual analysis of comparative genomics data. The system automates the process of data integration, and provides the analysis platform to identify and explore features of interest within these large datasets. GenoSets borrows techniques from business intelligence and visual analytics to provide a rich interface of interactive visualizations supported by a multi-dimensional data warehouse. In GenoSets, visual analytic approaches are used to enable querying based on orthology, functional assignment, and taxonomic or user-defined groupings of genomes. GenoSets links this information together with coordinated, interactive visualizations for both detailed and high-level categorical analysis of summarized data. GenoSets has been designed to simplify the exploration of multiple genome datasets and to facilitate reasoning about genomic comparisons. Case examples are included showing the use of this system in the analysis of 12 Brucella genomes. GenoSets software and the case study dataset are freely available at http://genosets.uncc.edu. We demonstrate that the integration of genomic data using a coordinated multiple view approach can simplify the exploration of large comparative genomic data sets, and facilitate reasoning about comparisons and features of interest.

  6. Net Analyte Signal Standard Additions Method for Simultaneous Determination of Sulfamethoxazole and Trimethoprim in Pharmaceutical Formulations and Biological Fluids

    OpenAIRE

    Givianrad, M. H.; Mohagheghian, M.

    2012-01-01

    The applicability of a novel net analyte signal standard addition method (NASSAM) to the resolving of overlapping spectra corresponding to the sulfamethoxazole and trimethoprim was verified by UV-visible spectrophotometry. The results confirmed that the net analyte signal standard additions method with simultaneous addition of both analytes is suitable for the simultaneous determination of sulfamethoxazole and trimethoprim in aqueous media. Moreover, applying the net analyte signal standard a...

  7. Low molecular weight halogenated hydrocarbons (LMHHs) in Mediterranean sea water: Preliminary observations

    International Nuclear Information System (INIS)

    Elder, D.L.; Villeneuve, J.P.; Harvey, G.R.

    1976-01-01

    Halogenated organic compounds containing 1-3 carbon atoms are among the most extensively produced synthetic chemicals. Within this group of compounds are solvents such as chloroform, carbon tetrachloride, trichloroethane and the chlorofluoro carbons or freons which are used as refrigerants and aerosol sprays. Once produced many of these compounds are eventually released to the environment

  8. Application of nuclear analytical methods to heavy metal pollution studies of estuaries

    International Nuclear Information System (INIS)

    Anders, B.; Junge, W.; Knoth, J.; Michaelis, W.; Pepelnik, R.; Schwenke, H.

    1984-01-01

    Important objectives of heavy metal pollution studies of estuaries are the understanding of the transport phenomena in these complex ecosystems and the discovery of the pollution history and the geochemical background. Such studies require high precision and accuracy of the analytical methods. Moreover, pronounced spatial heterogeneities and temporal variabilities that are typical for estuaries necessitate the analysis of a great number of samples if relevant results are to be obtained. Both requirements can economically be fulfilled by a proper combination of analytical methods. Applications of energy-dispersive X-ray fluorescence analysis with total reflection of the exciting beam at the sample support and of neutron activation analysis with both thermal and fast neutrons are reported in the light of pollution studies performed in the Lower Elbe River. (orig.)

  9. Rearrangements in the halogenation of tetraalkylethylenes with N-halosuccinimides and tert-butyl hypochlorite

    NARCIS (Netherlands)

    Meijer, E.W.; Kellogg, R.M.; Wynberg, H.

    1982-01-01

    The reaction of N-halosuccinimides and Me3COCl with tetraalkylethylenes involves halo-cation addn. to the double bond in a fast reaction, followed by abstraction of an allylic proton, resulting in a double bond shift. Homoallylic halogenation occurs in tetraalkylethylenes which can not undergo a

  10. Evaluation and selection of in-situ leaching mining method using analytic hierarchy process

    International Nuclear Information System (INIS)

    Zhao Heyong; Tan Kaixuan; Liu Huizhen

    2007-01-01

    According to the complicated conditions and main influence factors of in-situ leaching min- ing, a model and processes of analytic hierarchy are established for evaluation and selection of in-situ leaching mining methods based on analytic hierarchy process. Taking a uranium mine in Xinjiang of China for example, the application of this model is presented. The results of analyses and calculation indicate that the acid leaching is the optimum project. (authors)

  11. SRC-I demonstration plant analytical laboratory methods manual. Final technical report

    Energy Technology Data Exchange (ETDEWEB)

    Klusaritz, M.L.; Tewari, K.C.; Tiedge, W.F.; Skinner, R.W.; Znaimer, S.

    1983-03-01

    This manual is a compilation of analytical procedures required for operation of a Solvent-Refined Coal (SRC-I) demonstration or commercial plant. Each method reproduced in full includes a detailed procedure, a list of equipment and reagents, safety precautions, and, where possible, a precision statement. Procedures for the laboratory's environmental and industrial hygiene modules are not included. Required American Society for Testing and Materials (ASTM) methods are cited, and ICRC's suggested modifications to these methods for handling coal-derived products are provided.

  12. Hydrogenated and halogenated blue phosphorene as Dirac materials: A first principles study

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Minglei [School of Mechanical Engineering, Southeast University, Nanjing, Jiangsu 211189 (China); Wang, Sake [Department of Physics, Southeast University, Nanjing, Jiangsu 210096 (China); Yu, Jin [School of Materials Science and Engineering, Southeast University, Nanjing, Jiangsu 211189 (China); Tang, Wencheng, E-mail: 101000185@seu.edu.cn [School of Mechanical Engineering, Southeast University, Nanjing, Jiangsu 211189 (China)

    2017-01-15

    Highlights: • The fully hydrogenated and halogenated blue phosphorenes are 2D Dirac materials. • The Dirac cone in fluorinated and iodinated blue phosphorenes lies exactly at the Fermi level. • The mass density of hydrogenated and fluorinated blue phosphorenes is rather small. - Abstract: Using first-principles calculations, we systematically investigate the structures and electronic properties of fully hydrogenated and halogenated blue phosphorene (P{sub 2}X{sub 2}). All these systems possess Dirac cone at high-symmetry K point, which are mainly contributed by P s p{sub x} p{sub y} orbitals. The Dirac cone in P{sub 2}F{sub 2} and P{sub 2}I{sub 2} systems lies exactly at the Fermi level. Formation energy analysis denotes that all the systems are energetically stable except P{sub 2}I{sub 2}. The mass density for P{sub 2}H{sub 2} and P{sub 2}F{sub 2} systems is rather small. Our calculations proposed that these systems, especially P{sub 2}F{sub 2} system, have great potential applications in future nanoelectronics.

  13. Experimental design and multiple response optimization. Using the desirability function in analytical methods development.

    Science.gov (United States)

    Candioti, Luciana Vera; De Zan, María M; Cámara, María S; Goicoechea, Héctor C

    2014-06-01

    A review about the application of response surface methodology (RSM) when several responses have to be simultaneously optimized in the field of analytical methods development is presented. Several critical issues like response transformation, multiple response optimization and modeling with least squares and artificial neural networks are discussed. Most recent analytical applications are presented in the context of analytLaboratorio de Control de Calidad de Medicamentos (LCCM), Facultad de Bioquímica y Ciencias Biológicas, Universidad Nacional del Litoral, C.C. 242, S3000ZAA Santa Fe, ArgentinaLaboratorio de Control de Calidad de Medicamentos (LCCM), Facultad de Bioquímica y Ciencias Biológicas, Universidad Nacional del Litoral, C.C. 242, S3000ZAA Santa Fe, Argentinaical methods development, especially in multiple response optimization procedures using the desirability function. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. Method of analytic continuation by duality in QCD: Beyond QCD sum rules

    International Nuclear Information System (INIS)

    Kremer, M.; Nasrallah, N.F.; Papadopoulos, N.A.; Schilcher, K.

    1986-01-01

    We present the method of analytic continuation by duality which allows the approximate continuation of QCD amplitudes to small values of the momentum variables where direct perturbative calculations are not possible. This allows a substantial extension of the domain of applications of hadronic QCD phenomenology. The method is illustrated by a simple example which shows its essential features

  15. Analytical method of spectra calculations in the Bargmann representation

    International Nuclear Information System (INIS)

    Maciejewski, Andrzej J.; Przybylska, Maria; Stachowiak, Tomasz

    2014-01-01

    We formulate a universal method for solving an arbitrary quantum system which, in the Bargmann representation, is described by a system of linear equations with one independent variable, such as one- and multi-photon Rabi models, or N level systems interacting with a single mode of the electromagnetic field and their various generalizations. We explain three types of conditions that determine the spectrum and show their usage for two deformations of the Rabi model. We prove that the spectra of both models are just zeros of transcendental functions, which in one case are given explicitly in terms of confluent Heun functions. - Highlights: • Analytical method of spectrum determination in Bargmann representation is proposed. • Three types of conditions determining spectrum are identified. • Method to two generalizations of the Rabi system is applied

  16. Control of aliphatic halogenated DBP precursors with multiple drinking water treatment processes: Formation potential and integrated toxicity.

    Science.gov (United States)

    Zhang, Yimeng; Chu, Wenhai; Yao, Dechang; Yin, Daqiang

    2017-08-01

    The comprehensive control efficiency for the formation potentials (FPs) of a range of regulated and unregulated halogenated disinfection by-products (DBPs) (including carbonaceous DBPs (C-DBPs), nitrogenous DBPs (N-DBPs), and iodinated DBPs (I-DBPs)) with the multiple drinking water treatment processes, including pre-ozonation, conventional treatment (coagulation-sedimentation, pre-sand filtration), ozone-biological activated carbon (O 3 -BAC) advanced treatment, and post-sand filtration, was investigated. The potential toxic risks of DBPs by combing their FPs and toxicity values were also evaluated. The results showed that the multiple drinking water treatment processes had superior performance in removing organic/inorganic precursors and reducing the formation of a range of halogenated DBPs. Therein, ozonation significantly removed bromide and iodide, and thus reduced the formation of brominated and iodinated DBPs. The removal of organic carbon and nitrogen precursors by the conventional treatment processes was substantially improved by O 3 -BAC advanced treatment, and thus prevented the formation of chlorinated C-DBPs and N-DBPs. However, BAC filtration leads to the increased formation of brominated C-DBPs and N-DBPs due to the increase of bromide/DOC and bromide/DON. After the whole multiple treatment processes, the rank order for integrated toxic risk values caused by these halogenated DBPs was haloacetonitriles (HANs)≫haloacetamides (HAMs)>haloacetic acids (HAAs)>trihalomethanes (THMs)>halonitromethanes (HNMs)≫I-DBPs (I-HAMs and I-THMs). I-DBPs failed to cause high integrated toxic risk because of their very low FPs. The significant higher integrated toxic risk value caused by HANs than other halogenated DBPs cannot be ignored. Copyright © 2017. Published by Elsevier B.V.

  17. High temperature liquid chromatography hyphenated with ESI-MS and ICP-MS detection for the structural characterization and quantification of halogen containing drug metabolites

    International Nuclear Information System (INIS)

    Vlieger, Jon S.B. de; Giezen, Mark J.N.; Falck, David; Tump, Cornelis; Heuveln, Fred van; Giera, Martin; Kool, Jeroen; Lingeman, Henk; Wieling, Jaap; Honing, Maarten; Irth, Hubertus; Niessen, Wilfried M.A.

    2011-01-01

    Highlights: → Hyphenation of high temperature liquid chromatography to ICP-MS and ESI-MS. → Structural characterization of kinase inhibitor metabolites with high resolution MS n experiments. → Quantification of drug metabolites with ICP-MS based on Iodine detection. → Significant changes in ESI-MS response after small structural changes. - Abstract: In this paper we describe the hyphenation of high temperature liquid chromatography with ICP-MS and ESI-MS for the characterization of halogen containing drug metabolites. The use of temperature gradients up to 200 deg. C enabled the separation of metabolites with low organic modifier content. This specific property allowed the use of detection methods that suffer from (significant) changes in analyte response factors as a function of the organic modifier content such as ICP-MS. Metabolites of two kinase inhibitors (SB-203580-Iodo and MAPK inhibitor VIII) produced by bacterial cytochrome P450 BM3 mutants and human liver microsomes were identified based on high resolution MS n data. Quantification was done using their normalized and elemental specific response in the ICP-MS. The importance of these kinds of quantification strategies is stressed by the observation that the difference of the position of one oxygen atom in a structure can greatly affect its response in ESI-MS and UV detection.

  18. A new analytical method to solve the heat equation for a multi-dimensional composite slab

    International Nuclear Information System (INIS)

    Lu, X; Tervola, P; Viljanen, M

    2005-01-01

    A novel analytical approach has been developed for heat conduction in a multi-dimensional composite slab subject to time-dependent boundary changes of the first kind. Boundary temperatures are represented as Fourier series. Taking advantage of the periodic properties of boundary changes, the analytical solution is obtained and expressed explicitly. Nearly all the published works necessitate searching for associated eigenvalues in solving such a problem even for a one-dimensional composite slab. In this paper, the proposed method involves no iterative computation such as numerically searching for eigenvalues and no residue evaluation. The adopted method is simple which represents an extension of the novel analytical approach derived for the one-dimensional composite slab. Moreover, the method of 'separation of variables' employed in this paper is new. The mathematical formula for solutions is concise and straightforward. The physical parameters are clearly shown in the formula. Further comparison with numerical calculations is presented

  19. Impacts of halogen additions on mercury oxidation, in a slipstream selective catalyst reduction (SCR), reactor when burning sub-bituminous coal.

    Science.gov (United States)

    Cao, Yan; Gao, Zhengyang; Zhu, Jiashun; Wang, Quanhai; Huang, Yaji; Chiu, Chengchung; Parker, Bruce; Chu, Paul; Pant, Wei-Ping

    2008-01-01

    This paper presents a comparison of impacts of halogen species on the elemental mercury (Hg(0)) oxidation in a real coal-derived flue gas atmosphere. It is reported there is a higher percentage of Hg(0) in the flue gas when burning sub-bituminous coal (herein Powder River Basin (PRB) coal) and lignite, even with the use of selective catalytic reduction (SCR). The higher Hg(0)concentration in the flue gas makes it difficult to use the wet-FGD process for the mercury emission control in coal-fired utility boilers. Investigation of enhanced Hg(0) oxidation by addition of hydrogen halogens (HF, HCl, HBr, and HI) was conducted in a slipstream reactor with and without SCR catalysts when burning PRB coal. Two commercial SCR catalysts were evaluated. SCR catalyst no. 1 showed higher efficiencies of both NO reduction and Hg(0) oxidation than those of SCR catalyst no. 2. NH3 addition seemed to inhibit the Hg(0) oxidation, which indicated competitive processes between NH3 reduction and Hg(0) oxidation on the surface of SCR catalysts. The hydrogen halogens, in the order of impact on Hg(0) oxidation, were HBr, HI, and HCl or HF. Addition of HBr at approximately 3 ppm could achieve 80% Hg(0) oxidation. Addition of HI at approximately 5 ppm could achieve 40% Hg(0) oxidation. In comparison to the empty reactor, 40% Hg(0) oxidation could be achieved when HCl addition was up to 300 ppm. The enhanced Hg(0) oxidation by addition of HBr and HI seemed not to be correlated to the catalytic effects by both evaluated SCR catalysts. The effectiveness of conversion of hydrogen halogens to halogen molecules or interhalogens seemed to be attributed to their impacts on Hg(0) oxidation.

  20. Study on the Analytical Method for Determination of P-32 in Human Hair

    International Nuclear Information System (INIS)

    Syarbaini; Lubis, E.; Sarwani

    1996-01-01

    Neutron doses due to accident criticality can be estimated by measuring of radionuclide of neutron activation products in human hair. In this work, the analytical method for the determination of P-32 in neutron irradiated hair sample by G.A Siwabessy reactor has been studied. This analytical method consists of dissolving of human hair sample by 10 M HNO3, separation dan purification of P-32 by precipitation as ammonium molibdophosphate finally, the precipitate was measured by low backgroundα/βcounter. The minimum detectable activity of P-32 was 0,05 Bq at a background of 4,6 cpm and with a counting efficiency of 55 % for a 30 minute counting time