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Sample records for ir-vuv-pfi-pe spectra observed

  1. Two-color photoionization and photoelectron studies by combining infrared and vacuum ultraviolet

    International Nuclear Information System (INIS)

    Ng, C.Y.

    2005-01-01

    Recent developments of two-color infrared (IR)-vacuum ultraviolet (VUV) and VUV-IR photoionization and photoelectron detection schemes for spectroscopic studies are described. By preparing molecules in selected rovibrational states by IR excitation prior to VUV-photoionization, state-selected and state-to-state photoionization cross sections can be obtained by IR-VUV-photoionization efficiency (IR-VUV-PIE) and IR-VUV-pulsed field ionization-photoelectron (IR-VUV-PFI-PE) measurements, respectively. Rotationally resolved autoionizing Rydberg states converging to excited ionic states, which cannot be observed by single-photon VUV-PIE measurements, can be examined by the IR-VUV-PIE scheme. By monitoring the photoion and the PFI-PE intensities at a fixed VUV energy as a function of IR frequency, the respective IR photoion and IR absorption spectra of the corresponding neutral molecule can be measured. Two-color VUV-IR photo-induced Rydberg ionization (PIRI) experiment, in which high-n Rydberg states are prepared by VUV-photoexcitation followed by IR-induced autoionization, has also been demonstrated. Since the IR-VUV-PIE, IR-VUV-PFI-PE, and VUV-IR-PIRI methods do not require the existence of a bound intermediate electronic state in the UV and are generally applicable to all molecules, the development of these two-color photoionization and photoelectron schemes is expected to significantly enhance the scope of VUV spectroscopy and chemistry

  2. Temperature-dependent absorption cross-section measurements of 1-butene (1-C4H8) in VUV and IR

    KAUST Repository

    Es-sebbar, Et-touhami

    2013-01-01

    Vacuum ultraviolet (VUV) and infrared (IR) absorption cross-section measurements of 1-butene (1-C4H8; CH2=CHCH2CH3; Butylene) are reported over the temperature range of 296-529K. The VUV measurements are performed between 115 and 205nm using synchrotron radiation as a tunable VUV light source. Fourier Transform Infrared (FTIR) spectroscopy is employed to measure absorption cross-section and band strengths in the IR region between 1.54 and 25μm (~6500-400cm-1). The measured room-temperature VUV and IR absorption cross-sections are compared with available literature data and are found to be in good agreement. The oscillator strength for the electronic transition (A1A\\'→X1A\\') around 150-205nm is determined to be 0.32±0.01.The gas temperature has a strong effect on both VUV and IR spectra. Measurements made in the VUV region show that the peak value of the band cross-section decreases and the background continuum increases with increasing gas temperature. This behavior is due to a change in the rotational and vibrational population distribution of 1-butene molecule. Similar changes in rotational population are observed in the IR spectra. Moreover, variation of the IR spectra with temperature is used to measure the enthalpy difference between syn and skew conformations of 1-butene and is found to be 0.24±0.03. kcal/mol, which is in excellent agreement with values reported in the literature. The measurements reported in this work will provide the much-needed spectroscopic information for the development of high-temperature quantitative diagnostics in combustion applications and validation of atmospheric chemistry models of extra-solar planets. © 2012 Elsevier Ltd.

  3. Weak carbonyl-methyl intermolecular interactions in acetone clusters explored by IR plus VUV spectroscopy

    International Nuclear Information System (INIS)

    Guan, Jiwen; Hu, Yongjun; Xie, Min; Bernstein, Elliot R.

    2012-01-01

    Highlights: ► The carbonyl overtone of acetone clusters is observed by IR-VUV spectroscopy. ► Acetone molecules in the dimer are stacked with an antiparallel way. ► The structure of the acetone trimer and the tetramer are the cyclic structures. ► The carbonyl groups would interact with the methyl groups in acetone clusters. ► These weak interactions are further confirmed by H/D substitution experiment. -- Abstract: Size-selected IR–VUV spectroscopy is employed to detect vibrational characteristics in the region 2850 ∼ 3550 cm −1 of neutral acetone and its clusters (CH 3 COCH 3 ) n (n = 1–4). Features around 3440 cm −1 in the spectra of acetone monomer and its clusters are assigned to the carbonyl stretch (CO) overtone. These features red-shift from 3455 to 3433 cm −1 as the size of the clusters increases from the monomer to the tetramer. Based on calculations, the experimental IR spectra in the C=O overtone region suggest that the dominant structures for the acetone trimer and tetramer should be cyclic in the supersonic expansion sample. This study also suggests that the carbonyl groups interact with the methyl groups in the acetone clusters. These weak interactions are further confirmed by the use of deuterium substitution.

  4. Atomic and molecular effects in the VUV spectra of solids

    International Nuclear Information System (INIS)

    Sonntag, B.

    1977-10-01

    The VUV spectra of solids are often dominated by atomic or molecular effects, which clearly manifest themselves in the gross features of the spectra and the fine structure at inner shell excitation thresholds. Evidence for the influence of atomic and molecular matrix elements, multiplet-splitting and correlation is presented. Special emphasis is given to the direct experimental verification based on the comparison of atomic and solid state spectra. (orig.) [de

  5. Temperature-dependent absorption cross-section measurements of 1-butene (1-C4H8) in VUV and IR

    KAUST Repository

    Es-sebbar, Et-touhami; Bé nilan, Yves; Farooq, Aamir

    2013-01-01

    synchrotron radiation as a tunable VUV light source. Fourier Transform Infrared (FTIR) spectroscopy is employed to measure absorption cross-section and band strengths in the IR region between 1.54 and 25μm (~6500-400cm-1). The measured room-temperature VUV

  6. Relaxation and excitation electronic processes in dielectrics irradiated by ultrafast IR and VUV pulses

    International Nuclear Information System (INIS)

    Gaudin, J.

    2005-11-01

    We studied excitation and relaxation of electrons involved during interaction of visible and VUV femtosecond pulses with dielectrics. The generated population of hot electrons, having energy of few eV to few tens of eV above the bottom of the conduction band, is responsible of phenomena ranging to defect creation to optical breakdown. Owing to two techniques: photoemission and transient photoconductivity we improve the understanding of the The first photoemission experiments deal with dielectrics irradiated by 30 fs IR pulses. The photoemission spectra measured show a large population of electrons which energy rise up to 40 eV. We interpret this result in terms of a new absorption process: direct multi-photons inter-branch transitions. The 2. type of photoemission experiments are time resolved 'pump/probe' investigation. We study the relaxation of electrons excited by a VUV pulses. We used the high order harmonics (HOH) as light sources. We found surprisingly long decay time in the range of ps timescale. Last type of experiments is photoconductivity studies of diamond samples. Using HOH as light source we measure the displacement current induced by excited electrons in the conduction band. Those electrons relax mainly by impact ionisation creating secondary electrons. Hence by probing the number of electrons we were able to measure the efficiency of these relaxation processes. We observe a diminution of this efficiency when the energy of exciting photons is above 20 eV. Owing to Monte-Carlo simulation we interpret this result in terms of band structure effect. (author)

  7. Architecture design study and technology road map for the Planet Formation Imager (PFI)

    Science.gov (United States)

    Monnier, John D.; Ireland, Michael J.; Kraus, Stefan; Baron, Fabien; Creech-Eakman, Michelle; Dong, Ruobing; Isella, Andrea; Merand, Antoine; Michael, Ernest; Minardi, Stefano; Mozurkewich, David; Petrov, Romain; Rinehart, Stephen; ten Brummelaar, Theo; Vasisht, Gautam; Wishnow, Ed; Young, John; Zhu, Zhaohuan

    2016-08-01

    The Planet Formation Imager (PFI) Project has formed a Technical Working Group (TWG) to explore possible facility architectures to meet the primary PFI science goal of imaging planet formation in situ in nearby starforming regions. The goals of being sensitive to dust emission on solar system scales and resolving the Hill-sphere around forming giant planets can best be accomplished through sub-milliarcsecond imaging in the thermal infrared. Exploiting the 8-13 micron atmospheric window, a ground-based long-baseline interferometer with approximately 20 apertures including 10km baselines will have the necessary resolution to image structure down 0.1 milliarcseconds (0.014 AU) for T Tauri disks in Taurus. Even with large telescopes, this array will not have the sensitivity to directly track fringes in the mid-infrared for our prime targets and a fringe tracking system will be necessary in the near-infrared. While a heterodyne architecture using modern mid-IR laser comb technology remains a competitive option (especially for the intriguing 24 and 40μm atmospheric windows), the prioritization of 3-5μm observations of CO/H2O vibrotational levels by the PFI-Science Working Group (SWG) pushes the TWG to require vacuum pipe beam transport with potentially cooled optics. We present here a preliminary study of simulated L- and N-band PFI observations of a realistic 4-planet disk simulation, finding 21x2.5m PFI can easily detect the accreting protoplanets in both L and N-band but can see non-accreting planets only in L band. We also find that even an ambitious PFI will lack sufficient surface brightness sensitivity to image details of the fainter emission from dust structures beyond 5 AU, unless directly illuminated or heated by local energy sources. That said, the utility of PFI at N-band is highly dependent on the stage of planet formation in the disk and we require additional systematic studies in conjunction with the PFI-SWG to better understand the science capabilities

  8. Vacuum ultraviolet (VUV) absorption spectra of chromatin and its components

    International Nuclear Information System (INIS)

    Dodonova, N.Y.; Kiseleva, M.N.; Petrov, M.Y.; Tsyganenko, N.M.; Bubyakina, V.V.; Chikhirzhina, G.I.

    1984-01-01

    The electron absorption spectra of thin films of chromatin and chromatin components in the ultraviolet region (140-280 nm) were investigated. The absorption coefficients μ(lambda) of chromatin, nucleosomes with and without histone H1, total histones (TH), and DNA were compared. The spectra of nucleosomes differ from the sum-spectrum of DNA plus TH. The chromatin and nucleosome spectra are not similar in the spectral region of 190-160 nm. The lack of additivity of absorption coefficients at different wavelengths may be explained by different conformational changes of DNA, TH in nucleosomes and chromatin during the process of drying aqueous solutions for the preparation of thin films. The μ(lambda) values are useful for an estimate of the DNA and TH absorption in chromatin and nucleosomes in discussing UV and VUV irradiation damages. (Auth.)

  9. Near IR spectra of symbiotic stars

    International Nuclear Information System (INIS)

    Andrillat, Y.

    1982-01-01

    The author reports on recent observations from the near IR spectra of symbiotic stars. The helium and oxygen lines useful for the construction of theoretical models are identified. Observations for cool stars and novae (nebular phase) are outlined and the spectra of specific symbiotic stars between lambdalambda 8000-11000 are presented and discussed. (Auth./C.F.)

  10. An analytic approach to 2D electronic PE spectra of molecular systems

    International Nuclear Information System (INIS)

    Szoecs, V.

    2011-01-01

    Graphical abstract: The three-pulse photon echo (3P-PE) spectra of finite molecular systems using direct calculation from electronic Hamiltonians allows peak classification from 3P-PE spectra dynamics. Display Omitted Highlights: → RWA approach to electronic photon echo. → A straightforward calculation of 2D electronic spectrograms in finite molecular systems. → Importance of population time dynamics in relation to inter-site coherent coupling. - Abstract: The three-pulse photon echo (3P-PE) spectra of finite molecular systems and simplified line broadening models is presented. The Fourier picture of a heterodyne detected three-pulse rephasing PE signal in the δ-pulse limit of the external field is derived in analytic form. The method includes contributions of one and two-excitonic states and allows direct calculation of Fourier PE spectrogram from corresponding Hamiltonian. As an illustration, the proposed treatment is applied to simple systems, e.g. 2-site two-level system (TLS) and n-site TLS model of photosynthetic unit. The importance of relation between Fourier picture of 3P-PE dynamics (corresponding to nonzero population time, T) and coherent inter-state coupling is emphasized.

  11. The influence of the PFI on waste management pricing

    International Nuclear Information System (INIS)

    2000-01-01

    This report analyses the pricing mechanisms generated within the waste management sector under the Private Finance Initiative (PFI) and compares them with the cost-plus pricing mechanisms. The background to the research is traced, and the influence of the PFI on service procurement, the incentives to use PFI, the procurement process, and the allocation of contractual risk are discussed. The PFI pricing mechanisms are described, and a case study of a hypothetical local authority involved in the tender for integrated waste management services is created to illustrate the pricing mechanisms under the PFI, comparisons with traditional pricing, and a quantitative analysis. A non-PFI model, a PFI 20 year model, and PFI 25 year model are presented in the appendix

  12. The influence of the PFI on waste management pricing

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2000-07-01

    This report analyses the pricing mechanisms generated within the waste management sector under the Private Finance Initiative (PFI) and compares them with the cost-plus pricing mechanisms. The background to the research is traced, and the influence of the PFI on service procurement, the incentives to use PFI, the procurement process, and the allocation of contractual risk are discussed. The PFI pricing mechanisms are described, and a case study of a hypothetical local authority involved in the tender for integrated waste management services is created to illustrate the pricing mechanisms under the PFI, comparisons with traditional pricing, and a quantitative analysis. A non-PFI model, a PFI 20 year model, and PFI 25 year model are presented in the appendix.

  13. The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues

    International Nuclear Information System (INIS)

    Groessle, Robin

    2015-01-01

    The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

  14. IR + VUV double resonance spectroscopy and extended density functional theory studies of ketone solvation by alcohol: 2-butanone·(methanol)n, n = 1-4 clusters.

    Science.gov (United States)

    Shin, Joong-Won; Bernstein, Elliot R

    2017-09-28

    Infrared plus vacuum ultraviolet (IR + VUV) photoionization vibrational spectroscopy of 2-butanone/methanol clusters [MEK·(MeOH) n , n = 1-4] is performed to explore structures associated with hydrogen bonding of MeOH molecules to the carbonyl functional group of the ketone. IR spectra and X3LYP/6-31++G(d,p) calculations show that multiple isomers of MEK·(MeOH) n are generated in the molecular beam as a result of several hydrogen bonding sites available to the clusters throughout the size range investigated. Isomer interconversion involving solvating MeOH rearrangement should probably occur for n = 1 and 2. The mode energy for a hydrogen bonded OH stretching transition gradually redshifts as the cluster size increases. Calculations suggest that the n = 3 cluster isomers adopt structures in which the MEK molecule is inserted into the cyclic MeOH hydrogen bond network. In larger structures, the cyclic network may be preserved.

  15. Relaxation and excitation electronic processes in dielectrics irradiated by ultrafast IR and VUV pulses; Processus electroniques d'excitation et de relaxation dans les solides dielectriques excites par des impulsions IR et XUV ultracourtes

    Energy Technology Data Exchange (ETDEWEB)

    Gaudin, J

    2005-11-15

    We studied excitation and relaxation of electrons involved during interaction of visible and VUV femtosecond pulses with dielectrics. The generated population of hot electrons, having energy of few eV to few tens of eV above the bottom of the conduction band, is responsible of phenomena ranging to defect creation to optical breakdown. Owing to two techniques: photoemission and transient photoconductivity we improve the understanding of the The first photoemission experiments deal with dielectrics irradiated by 30 fs IR pulses. The photoemission spectra measured show a large population of electrons which energy rise up to 40 eV. We interpret this result in terms of a new absorption process: direct multi-photons inter-branch transitions. The 2. type of photoemission experiments are time resolved 'pump/probe' investigation. We study the relaxation of electrons excited by a VUV pulses. We used the high order harmonics (HOH) as light sources. We found surprisingly long decay time in the range of ps timescale. Last type of experiments is photoconductivity studies of diamond samples. Using HOH as light source we measure the displacement current induced by excited electrons in the conduction band. Those electrons relax mainly by impact ionisation creating secondary electrons. Hence by probing the number of electrons we were able to measure the efficiency of these relaxation processes. We observe a diminution of this efficiency when the energy of exciting photons is above 20 eV. Owing to Monte-Carlo simulation we interpret this result in terms of band structure effect. (author)

  16. The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues; Das TApIR Experiment IR-Absorptionsspektren fluessiger Wasserstoffisotopologe

    Energy Technology Data Exchange (ETDEWEB)

    Groessle, Robin

    2015-11-27

    The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

  17. BRICS Investment Policies from PFI Perspective

    Directory of Open Access Journals (Sweden)

    Andrei Sakharov 

    2017-12-01

    Full Text Available The Organisation for Economic Co-operation and Development (OECD Policy Framework for Investment (PFI contains recommendations and best practices in 12 investment-related policy areas, and is widely regarded as the world’s most comprehensive and authoritative instrument on international investment regulation. The topicality of PFI recommendations for OECD members and other countries, including Russia, is dictated by competition in international investment markets. The instrument’s implementation can significantly boost a national jurisdiction’s attractiveness to investors and thus increase its economic competitiveness. The experience of the BRICS countries as large developing economies involved in collaboration with the OECD could be of great value from the standpoint of PFI implementation in Russia. This article examines investment policies of Brazil, India, China and South Africa from the perspective of PFI recommendations. The analysis is organized around four major themes: the general characteristics of investment regimes and investment stimuli, national investment regulation regimes, trade policies and overcoming structural limitations. The analysis forms the basis for recommendations to improve the investment policy regime in Russia

  18. Polarised IR-microscope spectra of guanidinium hydrogensulphate single crystal.

    Science.gov (United States)

    Drozd, M; Baran, J

    2006-07-01

    Polarised IR-microscope spectra of C(NH(2))(3)*HSO(4) small single crystal samples were measured at room temperature. The spectra are discussed on the basis of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the Ocdots, three dots, centeredO distance of 2.603A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polariser angle are described. Detailed assignments for bands derived from stretching and bending modes of sulphate anions and guanidinium cations were performed. The observed intensities of these bands in polarised infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.

  19. Polarized IR-microscope spectra of guanidinium hydrogenselenate single crystal.

    Science.gov (United States)

    Drozd, M; Baran, J

    2005-10-01

    The polarized IR-microscope spectra of C(NH2)3.HSeO4 small single crystal samples were measured at room temperature. The spectra are discussed with the framework of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the O...O distance of 2.616 A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polarizer angle are described. Detailed assignment for bands derived from stretching and bending modes of selenate anions and guanidinium cations were performed. The observed intensities of these bands in polarized infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.

  20. Planet Formation Imager (PFI): science vision and key requirements

    Science.gov (United States)

    Kraus, Stefan; Monnier, John D.; Ireland, Michael J.; Duchêne, Gaspard; Espaillat, Catherine; Hönig, Sebastian; Juhasz, Attila; Mordasini, Chris; Olofsson, Johan; Paladini, Claudia; Stassun, Keivan; Turner, Neal; Vasisht, Gautam; Harries, Tim J.; Bate, Matthew R.; Gonzalez, Jean-François; Matter, Alexis; Zhu, Zhaohuan; Panic, Olja; Regaly, Zsolt; Morbidelli, Alessandro; Meru, Farzana; Wolf, Sebastian; Ilee, John; Berger, Jean-Philippe; Zhao, Ming; Kral, Quentin; Morlok, Andreas; Bonsor, Amy; Ciardi, David; Kane, Stephen R.; Kratter, Kaitlin; Laughlin, Greg; Pepper, Joshua; Raymond, Sean; Labadie, Lucas; Nelson, Richard P.; Weigelt, Gerd; ten Brummelaar, Theo; Pierens, Arnaud; Oudmaijer, Rene; Kley, Wilhelm; Pope, Benjamin; Jensen, Eric L. N.; Bayo, Amelia; Smith, Michael; Boyajian, Tabetha; Quiroga-Nuñez, Luis Henry; Millan-Gabet, Rafael; Chiavassa, Andrea; Gallenne, Alexandre; Reynolds, Mark; de Wit, Willem-Jan; Wittkowski, Markus; Millour, Florentin; Gandhi, Poshak; Ramos Almeida, Cristina; Alonso Herrero, Almudena; Packham, Chris; Kishimoto, Makoto; Tristram, Konrad R. W.; Pott, Jörg-Uwe; Surdej, Jean; Buscher, David; Haniff, Chris; Lacour, Sylvestre; Petrov, Romain; Ridgway, Steve; Tuthill, Peter; van Belle, Gerard; Armitage, Phil; Baruteau, Clement; Benisty, Myriam; Bitsch, Bertram; Paardekooper, Sijme-Jan; Pinte, Christophe; Masset, Frederic; Rosotti, Giovanni

    2016-08-01

    The Planet Formation Imager (PFI) project aims to provide a strong scientific vision for ground-based optical astronomy beyond the upcoming generation of Extremely Large Telescopes. We make the case that a breakthrough in angular resolution imaging capabilities is required in order to unravel the processes involved in planet formation. PFI will be optimised to provide a complete census of the protoplanet population at all stellocentric radii and over the age range from 0.1 to 100 Myr. Within this age period, planetary systems undergo dramatic changes and the final architecture of planetary systems is determined. Our goal is to study the planetary birth on the natural spatial scale where the material is assembled, which is the "Hill Sphere" of the forming planet, and to characterise the protoplanetary cores by measuring their masses and physical properties. Our science working group has investigated the observational characteristics of these young protoplanets as well as the migration mechanisms that might alter the system architecture. We simulated the imprints that the planets leave in the disk and study how PFI could revolutionise areas ranging from exoplanet to extragalactic science. In this contribution we outline the key science drivers of PFI and discuss the requirements that will guide the technology choices, the site selection, and potential science/technology tradeoffs.

  1. Rotationally resolved pulsed-field ionization photoelectron bands for O{sub 2}{sup +}(A {sup 2}{pi}{sub u},v{sup +}=0-12) in the energy range of 17.0-18.2 eV

    Energy Technology Data Exchange (ETDEWEB)

    Song, Y. [Ames Laboratory, U.S. Department of Energy and Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States); Evans, M. [Ames Laboratory, U.S. Department of Energy and Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States); Ng, C. Y. [Ames Laboratory, U.S. Department of Energy and Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States); Hsu, C.-W. [Chemical Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Jarvis, G. K. [Chemical Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2000-01-15

    We have obtained rotationally resolved pulsed-field ionization photoelectron (PFI-PE) spectra for O{sub 2} in the energy range of 17.05-18.13 eV, covering the ionization transitions O{sub 2}{sup +}(A {sup 2}{pi}{sub u},v{sup +}=0-12,N{sup +})(<-)O{sub 2}(X {sup 3}{sigma}{sub g}{sup -},v{sup ''}=0,N{sup ''}). Although these O{sub 2}{sup +}(A {sup 2}{pi}{sub u},v{sup +}) PFI-PE bands have significant overlaps with vibrational bands for O{sub 2}{sup +}(a {sup 4}{pi}{sub u}) and O{sub 2}{sup +}(X {sup 2}{pi}{sub g}), we have identified all the O{sub 2}{sup +}(A {sup 2}{pi}{sub u},v{sup +}=0-12) bands by simulation of spectra obtained using supersonically cooled O{sub 2} samples with rotational temperatures {approx_equal}20 and 220 K. While these v{sup +}=0-12 PFI-PE bands represent the first rotationally resolved photoelectron data for O{sub 2}{sup +}(A {sup 2}{pi}{sub u}), the PFI-PE bands for O{sub 2}{sup +}(A {sup 2}{pi}{sub u},v{sup +}=9 and 10) are the first rotationally resolved spectroscopic data for these levels. The simulation also allows the determination of accurate ionization energies, vibrational constants, and rotational constants for O{sub 2}{sup +}(A {sup 2}{pi}{sub u},v{sup +}=0-12). The analysis of the PFI-PE spectra supports the conclusion of the previous emission study that the O{sub 2}{sup +}(A {sup 2}{pi}{sub u},v{sup +}=9 and 10) states are strongly perturbed by a nearby electronic state. (c) 2000 American Institute of Physics.

  2. Interpretation of the Near-IR Spectra of the Kuiper Belt Object

    Science.gov (United States)

    Eluszkiewicz, Janusz; Cady-Pereira, Karen; Brown, Michael E.; Stansberry, John A.

    2007-01-01

    Visible and near-IR observations of the Kuiper Belt Object (136472) 2005 FY(9) have indicated the presence of unusually long (1 cm or more) optical path lengths in a layer of methane ice. Using microphysical and radiative transfer modeling, we show that even at the frigid temperatures in the outer reaches of the solar system, a slab of low porosity methane ice can indeed form by pressureless sintering of micron-sized grains, and it can qualitatively reproduce the salient features of the measured spectra. A good semiquantitative match with the near-IR spectra can be obtained with a realistic slab model, provided the spectra are scaled to a visible albedo of 0.6, at the low end of the values currently estimated from Spitzer thermal measurements. Consistent with previous modeling studies, matching spectra scaled to higher albedos requires the incorporation of strong backscattering effects. The albedo may become better constrained through an iterative application of the slab model to the analysis of the thermal measurements from Spitzer and the visible/near-IR reflectance spectra. The slab interpretation offers two falsifiable predictions (1) Absence of an opposition surge, which is commonly attributed to the fluffiness of the optical surface. This prediction is best testable with a spacecraft, as Earth-based observations at true opposition will not be possible until early next century. (2) Unlikelihood of the simultaneous occurrence of very long spectroscopic path lengths in both methane and nitrogen ice on the surface of any Kuiper Belt Object, as the more volatile nitrogen would hinder densification in methane ice.

  3. Real-time monitoring of trace-level VOCs by an ultrasensitive compact lamp-based VUV photoionization mass spectrometer

    Science.gov (United States)

    Sun, W. Q.; Shu, J. N.; Zhang, P.; Li, Z.; Li, N. N.; Liang, M.; Yang, B.

    2015-06-01

    In this study, we report on the development of a compact lamp-based vacuum ultraviolet (VUV) photoionization mass spectrometer (PIMS; hereafter referred to as VUV-PIMS) in our laboratory; it is composed of a radio frequency-powered VUV lamp, a VUV photoionizer, an ion-immigration region, and a reflection time-of-flight mass spectrometer. By utilizing the novel photoionizer consisting of a photoionization cavity and a VUV light baffle, extremely low background noise was obtained. An ultrasensitive detection limit (2σ) of 3 pptv was achieved for benzene after an acquisition time of 10 s. To examine its potential for application in real-time sample monitoring, the developed VUV-PIMS was employed for the continuous measurement of urban air for six days in Beijing, China. Strong signals of trace-level volatile organic compounds such as benzene and its alkylated derivatives were observed in the mass spectra. These initial experimental results reveal that the instrument can be used for the online monitoring of trace-level species in the atmosphere.

  4. Rovibronically selected and resolved two-color laser photoionization and photoelectron study of cobalt carbide cation.

    Science.gov (United States)

    Huang, Huang; Chang, Yih Chung; Luo, Zhihong; Shi, Xiaoyu; Lam, Chow-Shing; Lau, Kai-Chung; Ng, C Y

    2013-03-07

    We have conducted a two-color visible-ultraviolet (VIS-UV) resonance-enhanced laser photoionization efficiency and pulsed field ionization-photoelectron (PFI-PE) study of gaseous cobalt carbide (CoC) near its ionization onset in the total energy range of 61,200-64,510 cm(-1). The cold gaseous CoC sample was prepared by a laser ablation supersonically cooled beam source. By exciting CoC molecules thus generated to single N' rotational levels of the intermediate CoC∗((2)Σ(+); v') state using a VIS dye laser prior to UV laser photoionization, we have obtained N(+) rotationally resolved PFI-PE spectra for the CoC(+)(X(1)Σ(+); v(+) = 0 and 1) ion vibrational bands free from interference by impurity species except Co atoms produced in the ablation source. The rotationally selected and resolved PFI-PE spectra have made possible unambiguous rotational assignments, yielding accurate values for the adiabatic ionization energy of CoC(X(2)Σ(+)), IE(CoC) = 62,384.3 ± 0.6 cm(-1) (7.73467 ± 0.00007 eV), the vibrational frequency ωe (+) = 985.6 ± 0.6 cm(-1), the anharmonicity constant ωe (+)χe (+) = 6.3 ± 0.6 cm(-1), the rotational constants (Be (+) = 0.7196 ± 0.0005 cm(-1), αe (+) = 0.0056 ± 0.0008 cm(-1)), and the equilibrium bond length re (+) = 1.534 Å for CoC(+)(X(1)Σ(+)). The observation of the N(+) = 0 level in the PFI-PE measurement indicates that the CoC(+) ground state is of (1)Σ(+) symmetry. Large ΔN(+) = N(+) - N' changes up to 6 are observed for the photoionization transitions CoC(+)(X(1)Σ(+); v(+) = 0-2; N(+)) ← CoC∗((2)Σ(+); v'; N' = 6, 7, 8, and 9). The highly precise energetic and spectroscopic data obtained in the present study have served as a benchmark for testing theoretical predictions based on state-of-the-art ab initio quantum calculations at the CCSDTQ∕CBS level of theory as presented in the companion article.

  5. Mid-IR spectra of different conformers of phenylalanine in the gas phase

    NARCIS (Netherlands)

    von Helden, G.; Compagnon, I.; Blom, M. N.; Frankowski, M.; Erlekam, U.; Oomens, J.; Brauer, B.; Gerber, R. B.; Meijer, G.

    2008-01-01

    The experimental mid- and far-IR spectra of six conformers of phenylalanine in the gas phase are presented. The experimental spectra are compared to spectra calculated at the B3LYP and at the MP2 level. The differences between B3LYP and MP2 IR spectra are found to be small. The agreement between

  6. The Missing Point Of Knowledge Management in PFI Projects

    Directory of Open Access Journals (Sweden)

    Kipli Kumalasari

    2016-01-01

    Full Text Available The Private Finance Initiative (PFI procurement model is a complex system which includes long-term commitment; customers’ satisfaction and through-life collaborative working. The projects based on this type of procurement has start from the year 1992 in the UK and year 2006 in Malaysia. Along the process, the PFI projects face few problems despite its advantages. These problem has effected the projects performance such as delay and cost overruns. It seems that the problems occurred are repeatable despite many types of research delved into solving the issues. This paper seeks, to find out the most common problems occur in PFI projects and highlights the best solution to tackle the problems. It also looks at whether similar problems occur in Malaysian construction industry. This research has summarised and critically review the literature on the repeated issues and problem in PFI projects which effect the performance of the projects in term of time, quality and money. It was found that similar problems occur and that similar suggestions were proposed. This shows that the proposed solutions have weaknesses somewhat and hence need to enhance further. This research highlighted the potential of incorporating knowledge management concept through its elements to address the problems. Finally, the paper proposes recommendations to improve the performance of PFI projects with the enhancement of knowledge management especially at the initial and planning stage up to bidding stage where the problem reviewed in the literature always occurred

  7. Rydberg states of chloroform studied by VUV photoabsorption spectroscopy

    International Nuclear Information System (INIS)

    Singh, Param Jeet; Shastri, Aparna; D’Souza, R.; Jagatap, B.N.

    2013-01-01

    The VUV photoabsorption spectra of CHCl 3 and CDCl 3 in the energy region 6.2–11.8 eV (50,000–95,000 cm −1 ) have been investigated using synchrotron radiation from the Indus-1 source. Rydberg series converging to the first four ionization limits at 11.48, 11.91, 12.01 and 12.85 eV corresponding to excitation from the 1a 2 , 4a 1 , 4e, 3e, orbitals of CHCl 3 respectively are identified and analyzed. Quantum defect values are observed to be consistent with excitation from the chlorine lone pair orbitals. Vibrational progressions observed in the region of 72,500–76,500 cm −1 have been reassigned to ν 3 and combination modes of ν 3 +ν 6 belonging to the 1a 2 →4p transition in contrast to earlier studies where they were assigned to a ν 3 progression superimposed on the 3e→4p Rydberg transition. The assignments are further confirmed based on isotopic substitution studies on CDCl 3 whose VUV photoabsorption spectrum is reported here for the first time. The frequencies of the ν 3 and ν 6 modes in the 4p Rydberg state of CHCl 3 (CDCl 3 ) are proposed to be ∼454 (409) cm −1 and∼130 (129) cm −1 respectively based on the vibronic analysis. DFT calculations of neutral and ionic ground state vibrational frequencies support the vibronic analysis. Experimental spectrum is found to be in good agreement with that predicted by TDDFT calculations. This work presents a consolidated analysis of the VUV photoabsorption spectrum of chloroform. -- Highlights: •VUV photoabsorption spectra of CHCl 3 and CDCl 3 studied using synchrotron radiation. •Quantum defect analysis of Rydberg series converging to first four ionization limits. •Vibronic bands in 72,500–76,500 cm −1 region assigned to 1a 2 →4p Rydberg transition. •Vibrational progressions assigned to ν 3 and ν 3 +ν 6 using ab initio calculations. •Excellent agreement of TDDFT vertical excited energies with experimental spectrum

  8. Is the jury still out on PFI contracts?

    Science.gov (United States)

    Baillie, Jonathan

    2012-02-01

    Last September Andrew Lansley claimed that some NHS Trusts occupying PFI healthcare facilities had been 'landed with deals they could not afford', seemingly attributing much of the blame for a scenario where the Department of Health said 22 Trusts in England alone could be at significant financial risk to Labour, which, in the 1990s, greatly expanded a public/private funding partnership originally introduced by the Tories a decade earlier. Two key factors critics claim have put such Trusts 'at risk' are the 'inflexibility' of some PFI contracts, which makes varying terms difficult mid-contract, and the fact that many of the earlier deals were inexpertly negotiated by the 'public sector side'. HEJ editor Jonathan Baillie sought the views of Malcolm Austwick, a partner at top commercial law firm, DAC Beachcroft (see panel below), with extensive experience in the legal complexities of PFI, on whether or not the initiative's 'pros' do indeed outweigh the 'cons'.

  9. BOOTES-IR: near IR follow-up GRB observations by a robotic system

    International Nuclear Information System (INIS)

    Castro-Tirado, A.J.; Postrigo, A. de Ugarte; Jelinek, M.

    2005-01-01

    BOOTES-IR is the extension of the BOOTES experiment, which operates in Southern Spain since 1998, to the near IR (NIR). The goal is to follow up the early stage of the gamma ray burst (GRB) afterglow emission in the NIR, alike BOOTES does already at optical wavelengths. The scientific case that drives the BOOTES-IR performance is the study of GRBs with the support of spacecraft like INTEGRAL, SWIFT and GLAST. Given that the afterglow emission in both, the NIR and the optical, in the instances immediately following a GRB, is extremely bright (reached V = 8.9 in one case), it should be possible to detect this prompt emission at NIR wavelengths too. The combined observations by BOOTES-IR and BOOTES-1 and BOOTES-2 will allow for real time identification of trustworthy candidates to have a high redshift (z > 5). It is expected that, few minutes after a GRB, the IR magnitudes be H ∼ 7-10, hence very high quality spectra can be obtained for objects as far as z = 10 by larger instruments

  10. VUV action spectroscopy of protonated leucine-enkephalin peptide in the 6-14 eV range

    Energy Technology Data Exchange (ETDEWEB)

    Ranković, M. Lj. [Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade (Serbia); Canon, F. [INRA, UMR1324 Centre des Sciences du Goût et de l’Alimentation, F-21000 Dijon (France); Nahon, L. [SOLEIL, l’Orme des Merisiers, St Aubin, BP48, 91192 Gif sur Yvette Cedex (France); Giuliani, A. [SOLEIL, l’Orme des Merisiers, St Aubin, BP48, 91192 Gif sur Yvette Cedex (France); INRA, UAR1008, CEPIA, Rue de la Géraudière, BP 71627, 44316 Nantes (France); Milosavljević, A. R., E-mail: vraz@ipb.ac.rs [Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade (Serbia); Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556 (United States)

    2015-12-28

    We have studied the Vacuum Ultraviolet (VUV) photodissociation of gas-phase protonated leucine-enkephalin peptide ion in the 5.7 to 14 eV photon energy range by coupling a linear quadrupole ion trap with a synchrotron radiation source. We report VUV activation tandem mass spectra at 6.7, 8.4, and 12.8 eV photon energies and photodissociation yields for a number of selected fragments. The obtained results provide insight into both near VUV radiation damage and electronic properties of a model peptide. We could distinguish several absorption bands and assign them to particular electronic transitions, according to previous theoretical studies. The photodissociation yields appear to be very different for the various observed fragmentation channels, depending on both the types of fragments and their position along the peptide backbone. The present results are discussed in light of recent gas-phase spectroscopic data on peptides.

  11. Rotationally resolved state-to-state photoionization and photoelectron study of titanium carbide and its cation (TiC/TiC⁺).

    Science.gov (United States)

    Luo, Zhihong; Huang, Huang; Chang, Yih-Chung; Zhang, Zheng; Yin, Qing-Zhu; Ng, C Y

    2014-10-14

    Titanium carbide and its cation (TiC/TiC(+)) have been investigated by the two-color visible (VIS)-ultraviolet (UV) resonance-enhanced photoionization and pulsed field ionization-photoelectron (PFI-PE) methods. Two visible excitation bands for neutral TiC are observed at 16,446 and 16,930 cm(-1). Based on rotational analyses, these bands are assigned as the respective TiC((3)Π1) ← TiC(X(3)Σ(+)) and TiC((3)Σ(+)) ← TiC(X(3)Σ(+)) transition bands. This assignment supports that the electronic configuration and term symmetry for the neutral TiC ground state are …7σ(2)8σ(1)9σ(1)3π(4) (X(3)Σ(+)). The rotational constant and the corresponding bond distance of TiC(X(3)Σ(+); v″ = 0) are determined to be B0″ = 0.6112(10) cm(-1) and r0″ = 1.695(2) Å, respectively. The rotational analyses of the VIS-UV-PFI-PE spectra for the TiC(+)(X; v(+) = 0 and 1) vibrational bands show that the electronic configuration and term symmetry for the ionic TiC(+) ground state are …7σ(2)8σ(1)3π(4) (X(2)Σ(+)) with the v(+) = 0 → 1 vibrational spacing of 870.0(8) cm(-1) and the rotational constants of B(e)(+) = 0.6322(28) cm(-1), and α(e)(+) = 0.0085(28) cm(-1). The latter rotational constants yield the equilibrium bond distance of r(e)(+) = 1.667(4) Å for TiC(+)(X(2)Σ(+)). The cleanly rotationally resolved VIS-UV-PFI-PE spectra have also provided a highly precise value of 53 200.2(8) cm(-1) [6.5960(1) eV] for the adiabatic ionization energy (IE) of TiC. This IE(TiC) value along with the known IE(Ti) has made possible the determination of the difference between the 0 K bond dissociation energy (D0) of TiC(+)(X(2)Σ(+)) and that of TiC(X(3)Σ(+)) to be D0(Ti(+)-C) - D0(Ti-C) = 0.2322(2) eV. Similar to previous experimental observations, the present state-to-state PFI-PE study of the photoionization transitions, TiC(+)(X(2)Σ(+); v(+) = 0 and 1, N(+)) ← TiC((3)Π1; v', J'), reveals a strong decreasing trend for the photoionization cross section as |ΔN(+)| = |N

  12. Experimental and theoretical studies of the VUV emission and absorption spectra of H2, HD and D2 molecules

    International Nuclear Information System (INIS)

    Roudjane, M.

    2007-12-01

    The aim of this thesis is to carry out an experimental study of the absorption and emission spectra of the D 2 and HD isotopes, with high resolution, in the VUV domain and to supplement it by a theoretical study of the excited electronic states involved in the observed transitions. The emission spectra of HD and D 2 are produced by Penning discharge source operating under low pressure and are recorded in the spectral range 78 - 170 nm. The recorded spectra contains more than 20.000 lines. The analysis of the spectrum consists in identifying and assigning the lines to the electronic transitions between energy levels of the molecule. The present analysis is based on our theoretical calculations of the ro-vibrational energy levels of the excited electronic states and the transition probabilities from these states towards the energy levels of the fundamental state. The theoretical results are obtained by resolving the coupled equations between the excited electronic states B 1 Σ u 1 , B' 1 Σ u 1 , C 1 Π u 1 and D 1 Π u 1 , taking into account the nonadiabatic couplings between these states, and they are obtained in the adiabatic approximation for the excited electronic states B''B-bar 1 Σ u + , D' 1 Π u 1 and D'' 1 Π u 1 . The equations are resolved using a modern method based on the discretization variables representation method. In addition, we have carried out a study of the absorption spectra of the HD and D 2 molecules

  13. Chemical evolution of Titan’s aerosol analogues under VUV irradiation

    Science.gov (United States)

    Carrasco, Nathalie; Gavilan, Lisseth; Tigrine, Sarah; Vettier, Ludovic; Nahon, Laurent; Pernot, Pascal

    2017-10-01

    Since the Cassini-CAPS measurements, organic aerosols are known to be present and formed at high altitudes in the diluted and partially ionized medium that is Titan’s ionosphere [1].After production in the ionosphere, Titan’s aerosols evolve through microphysics during their sedimentation down to Titan’s surface [2]. Starting with a few nanomers size in the upper atmosphere, they reach a fractal structure of a few hundreds nanometers close to the surface [3]. During sedimentation, aerosols are also submitted to solar irradiation. As laboratory analogs of Titan’s atmospheric aerosols (tholins) show a strong UV absorption [4], we suspect that VUV irradiation could also induce a chemical evolution of Titan’s aerosols during their descent in Titan’s atmosphere.The aim of this work ist to simulate the irradiation process occuring on the aerosols in Titan’s atmosphere and to address whether this irradiation impacts the chemical composition of the organic solids. First aerosol analogues were produced in a N2-CH4 plasma discharge as thin organic films of a few hundreds of nanometers thick [5]. Then those were irradiated at Lyman-α wavelength, the strongest VUV line in the solar spectrum, with a high photon flux on a synchrotron VUV beamline. We will present and discuss the significant chemical evolutions observed on the analogues after VUV irradiation by mid-IR absorption spectroscopy.[1] Waite et al. (2009) Science , 316, p. 870[2] Lavvas et al. (2011) Astrophysical Journal, 728:80[3] Tomasko et al. (2008) Planetary and Space Science, 56, p. 669[4] Mahjoub et al. (2012) Icarus 221, P. 670[5] Carrasco et al. (2016) Planetary and Space Science, 128, p. 52

  14. Proton and electron impact on molecular and atomic oxygen: I. High resolution fluorescence spectra in the visible and VUV spectral range and emission cross-sections for dissociative ionisation and excitation of O2

    International Nuclear Information System (INIS)

    Wilhelmi, O.; Schartner, K.H.

    2000-01-01

    For pt.II see ibid., vol.11, p.45-58, 2000. Molecular oxygen O 2 was dissociated in collisions with protons and electrons in the intermediate velocity range (p + -energies: 17-800 keV, e - -energies: 0.2-2 keV). Fluorescence from excited atomic and singly ionised fragments and from singly ionised molecules was detected in the VUV and in the visible and near UV spectral range. Highly resolved spectra are presented for the VUV (46-131 nm) and the near UV/visible (340-605 nm) spectral range. Absolute emission cross-sections have been determined for dissociative ionisation and excitation leading to fluorescence in the VUV. Results are compared with published data. (orig.)

  15. Low-k films modification under EUV and VUV radiation

    International Nuclear Information System (INIS)

    Rakhimova, T V; Rakhimov, A T; Mankelevich, Yu A; Lopaev, D V; Kovalev, A S; Vasil'eva, A N; Zyryanov, S M; Kurchikov, K; Proshina, O V; Voloshin, D G; Novikova, N N; Krishtab, M B; Baklanov, M R

    2014-01-01

    Modification of ultra-low-k films by extreme ultraviolet (EUV) and vacuum ultraviolet (VUV) emission with 13.5, 58.4, 106, 147 and 193 nm wavelengths and fluences up to 6 × 10 18  photons cm −2 is studied experimentally and theoretically to reveal the damage mechanism and the most ‘damaging’ spectral region. Organosilicate glass (OSG) and organic low-k films with k-values of 1.8–2.5 and porosity of 24–51% are used in these experiments. The Si–CH 3 bonds depletion is used as a criterion of VUV damage of OSG low-k films. It is shown that the low-k damage is described by two fundamental parameters: photoabsorption (PA) cross-section σ PA and effective quantum yield φ of Si–CH 3 photodissociation. The obtained σ PA and φ values demonstrate that the effect of wavelength is defined by light absorption spectra, which in OSG materials is similar to fused silica. This is the reason why VUV light in the range of ∼58–106 nm having the highest PA cross-sections causes strong Si–CH 3 depletion only in the top part of the films (∼50–100 nm). The deepest damage is observed after exposure to 147 nm VUV light since this emission is located at the edge of Si–O absorption, has the smallest PA cross-section and provides extensive Si–CH 3 depletion over the whole film thickness. The effective quantum yield slowly increases with the increasing porosity but starts to grow quickly when the porosity exceeds the critical threshold located close to a porosity of ∼50%. The high degree of pore interconnectivity of these films allows easy movement of the detached methyl radicals. The obtained results have a fundamental character and can be used for prediction of ULK material damage under VUV light with different wavelengths. (paper)

  16. Physiological frailty index (PFI): quantitative in-life estimate of individual biological age in mice.

    Science.gov (United States)

    Antoch, Marina P; Wrobel, Michelle; Kuropatwinski, Karen K; Gitlin, Ilya; Leonova, Katerina I; Toshkov, Ilia; Gleiberman, Anatoli S; Hutson, Alan D; Chernova, Olga B; Gudkov, Andrei V

    2017-03-19

    The development of healthspan-extending pharmaceuticals requires quantitative estimation of age-related progressive physiological decline. In humans, individual health status can be quantitatively assessed by means of a frailty index (FI), a parameter which reflects the scale of accumulation of age-related deficits. However, adaptation of this methodology to animal models is a challenging task since it includes multiple subjective parameters. Here we report a development of a quantitative non-invasive procedure to estimate biological age of an individual animal by creating physiological frailty index (PFI). We demonstrated the dynamics of PFI increase during chronological aging of male and female NIH Swiss mice. We also demonstrated acceleration of growth of PFI in animals placed on a high fat diet, reflecting aging acceleration by obesity and provide a tool for its quantitative assessment. Additionally, we showed that PFI could reveal anti-aging effect of mTOR inhibitor rapatar (bioavailable formulation of rapamycin) prior to registration of its effects on longevity. PFI revealed substantial sex-related differences in normal chronological aging and in the efficacy of detrimental (high fat diet) or beneficial (rapatar) aging modulatory factors. Together, these data introduce PFI as a reliable, non-invasive, quantitative tool suitable for testing potential anti-aging pharmaceuticals in pre-clinical studies.

  17. Rydberg states of chloroform studied by VUV photoabsorption spectroscopy

    Science.gov (United States)

    Singh, Param Jeet; Shastri, Aparna; D'Souza, R.; Jagatap, B. N.

    2013-11-01

    The VUV photoabsorption spectra of CHCl3 and CDCl3 in the energy region 6.2-11.8 eV (50,000-95,000 cm-1) have been investigated using synchrotron radiation from the Indus-1 source. Rydberg series converging to the first four ionization limits at 11.48, 11.91, 12.01 and 12.85 eV corresponding to excitation from the 1a2, 4a1, 4e, 3e, orbitals of CHCl3 respectively are identified and analyzed. Quantum defect values are observed to be consistent with excitation from the chlorine lone pair orbitals. Vibrational progressions observed in the region of 72,500-76,500 cm-1 have been reassigned to ν3 and combination modes of ν3+ν6 belonging to the 1a2→4p transition in contrast to earlier studies where they were assigned to a ν3 progression superimposed on the 3e→4p Rydberg transition. The assignments are further confirmed based on isotopic substitution studies on CDCl3 whose VUV photoabsorption spectrum is reported here for the first time. The frequencies of the ν3 and ν6 modes in the 4p Rydberg state of CHCl3 (CDCl3) are proposed to be ~454 (409) cm-1 and~130 (129) cm-1 respectively based on the vibronic analysis. DFT calculations of neutral and ionic ground state vibrational frequencies support the vibronic analysis. Experimental spectrum is found to be in good agreement with that predicted by TDDFT calculations. This work presents a consolidated analysis of the VUV photoabsorption spectrum of chloroform.

  18. Rotationally resolved state-to-state photoionization and photoelectron study of titanium carbide and its cation (TiC/TiC+)

    International Nuclear Information System (INIS)

    Luo, Zhihong; Huang, Huang; Chang, Yih-Chung; Zhang, Zheng; Ng, C. Y.; Yin, Qing-Zhu

    2014-01-01

    Titanium carbide and its cation (TiC/TiC + ) have been investigated by the two-color visible (VIS)-ultraviolet (UV) resonance-enhanced photoionization and pulsed field ionization-photoelectron (PFI-PE) methods. Two visible excitation bands for neutral TiC are observed at 16 446 and 16 930 cm −1 . Based on rotational analyses, these bands are assigned as the respective TiC( 3 Π 1 ) ← TiC(X 3 Σ + ) and TiC( 3 Σ + ) ← TiC(X 3 Σ + ) transition bands. This assignment supports that the electronic configuration and term symmetry for the neutral TiC ground state are …7σ 2 8σ 1 9σ 1 3π 4 (X 3 Σ + ). The rotational constant and the corresponding bond distance of TiC(X 3 Σ + ; v″ = 0) are determined to be B 0 ″ = 0.6112(10) cm −1 and r 0 ″ = 1.695(2) Å, respectively. The rotational analyses of the VIS-UV-PFI-PE spectra for the TiC + (X; v + = 0 and 1) vibrational bands show that the electronic configuration and term symmetry for the ionic TiC + ground state are …7σ 2 8σ 1 3π 4 (X 2 Σ + ) with the v + = 0 → 1 vibrational spacing of 870.0(8) cm −1 and the rotational constants of B e + = 0.6322(28) cm −1 , and α e + = 0.0085(28) cm −1 . The latter rotational constants yield the equilibrium bond distance of r e + = 1.667(4) Å for TiC + (X 2 Σ + ). The cleanly rotationally resolved VIS-UV-PFI-PE spectra have also provided a highly precise value of 53 200.2(8) cm −1 [6.5960(1) eV] for the adiabatic ionization energy (IE) of TiC. This IE(TiC) value along with the known IE(Ti) has made possible the determination of the difference between the 0 K bond dissociation energy (D 0 ) of TiC + (X 2 Σ + ) and that of TiC(X 3 Σ + ) to be D 0 (Ti + −C) − D 0 (Ti−C) = 0.2322(2) eV. Similar to previous experimental observations, the present state-to-state PFI-PE study of the photoionization transitions, TiC + (X 2 Σ + ; v + = 0 and 1, N + ) ← TiC( 3 Π 1 ; v′, J′), reveals a strong decreasing trend for the photoionization cross

  19. 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.

  20. Financing Preference Behaviour for Private Finance Initiative (PFI Projects

    Directory of Open Access Journals (Sweden)

    Yati Md Lasa

    2016-01-01

    Full Text Available Project Financing Initiative (PFI projects require the private sector to invest an enormous amount of capital for the development of public projects. The private sector has to seek cost-effective financing sources for their survival in the long-term concession. Conventional financing uses widely; however, Islamic financing promises better financing through profit and loss sharing. This paper reviews financing preferences for PFI projects and the factors influencing the choice of funding. The results show that religious perspective, quality of services, financing facilities and reputation are the factors that are expected will influence the financing preference behaviour, either Islamic or conventional finance.

  1. High-resolution VUV spectra of carbon, neon and argon in a wavelength range of 250 to 2300 A for plasma diagnostics observed with a 3 m normal incidence spectrometer in LHD

    International Nuclear Information System (INIS)

    Katai, Ryuji; Morita, Shigeru; Goto, Motoshi

    2007-01-01

    Intrinsic impurities have been much reduced in toroidal fusion devices through the development of several wall-conditioning techniques as well as by the use of carbon materials in the first wall and divertor plates. Impurity elements useful for passive plasma spectroscopy have been then extremely limited. At present, only carbon is a subject for spectroscopic diagnostics in most discharges except for fuel atoms. The use of rare gas as a brighter light source is a method to overcome the present difficulty in passive spectroscopy. Recently, rare gases have also been used for edge cooling to reduce the divertor heat flux. Therefore, high-resolution spectra (Δλ - 0.2 A) from neon and argon in a 250 to 2300 A wavelength range have been measured using a 3 m normal incidence spectrometer in Large Helical Device (LHD) and the measured spectra were precisely analyzed. The VUV spectra of carbon, neon and argon are presented for spectroscopic use and their wavelengths are tabulated with their relative intensities. The spectral profiles of almost all the spectral lines measured here are formed by the Doppler broadening and self-absorption processes. The Doppler broadening of neon and argon spectra are plotted against the ionization energies and Doppler spectra from carbon lines are presented. The self-absorption spectra of the hydrogen Lyman-α line, which are found in the LHD high-density discharge, are also presented and the neutral density is analytically estimated. (author)

  2. Photostability studies of prebiotic molecules at the VUV region

    International Nuclear Information System (INIS)

    Tanaka, H; Medina, A; Mendes, L A V; Prudente, F V; Marinho, R R T; Homem, M G P

    2014-01-01

    In this work we report absolute cross section studies of prebiotic molecules measured in the VUV range using the double ion chamber technique and synchrotron radiation. Absorption, ionization and neutral decay cross sections will be presented, together with the absolute ionization quantum yield. Additionally, partial ion yield spectra were measured by a TOF mass spectrometer.

  3. Investigation of IR absorption spectra of oral cavity bacteria

    Science.gov (United States)

    Belikov, Andrei V.; Altshuler, Gregory B.; Moroz, Boris T.; Pavlovskaya, Irina V.

    1996-12-01

    The results of comparative investigation for IR and visual absorption spectra of oral cavity bacteria are represented by this paper. There are also shown the main differences in absorption spectra of such pure bacteria cultures as : E- coli, Candida, Staph, Epidermidis, and absorption spectra of bacteria colonies cultured in tooth root canals suspected to harbour several endodontical problems. The results of experimental research targeted to investigate an effect of such combined YAG:Nd and YAG:Cr; Tm; Ho laser parameters like: wavelength, energy density, average power and etc., to oral cavity bacteria deactivation are given finally.

  4. Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate

    Science.gov (United States)

    Borba, Ana; Gómez-Zavaglia, Andrea; Simões, Pedro N. N. L.; Fausto, Rui

    2005-05-01

    The preferred conformations of dimethyl sulfate and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). Conformer GG (of C 2 symmetry and exhibiting O sbnd S sbnd O sbnd C dihedral angles of 74.3°) was found to be the most stable conformer in both the gaseous phase and isolated in argon. Upon annealing of the matrix, the less stable observed conformer (GT; with C 1 symmetry) quickly converts to the GG conformer, with the resulting species being embedded in a matrix-cage which corresponds to the most stable matrix-site for GG form. The highest energy TT conformer, which was assumed to be the most stable conformer in previous studies, is predicted by the calculations to have a relative energy of ca. 10 kJ mol -1 and was not observed in the spectra of the matrix-isolated compound.

  5. A VUV photoionization organic aerosol mass spectrometric study with synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Fang Wenzheng; Lei Gong; Shan Xiaobin; Liu Fuyi [School of Nuclear Science and Technology, National Synchrotron Radiation Laboratory, University of Science and Technology of China, Anhui, Hefei 230029 (China); Wang Zhenya [Laboratory of Environmental Spectroscopy, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031 (China); Sheng Liusi, E-mail: lssheng@ustc.edu.cn [School of Nuclear Science and Technology, National Synchrotron Radiation Laboratory, University of Science and Technology of China, Anhui, Hefei 230029 (China)

    2011-04-15

    Research highlights: {yields} A photoionization aerosol time-of-flight mass spectrometer (ATOFMS) has been developed for on-line analysis of organic compounds in aerosol particles using tunable vacuum ultraviolet (VUV) synchrotron radiation. {yields} The degree of fragmentation of molecule can be controlled either by the heater temperature or by the photon energy. {yields} The direct determination of the IEs of benzopheneone (9.07 eV), salicylic acid (8.72 eV), and urea (9.85 eV) are measured from the photoionization efficiency spectra. {yields} The species can be identified by their molecular and fragment ions weights as well as by the comparisions between their theoretical and experimental ionization energies. - Abstract: A photoionization aerosol time-of-flight mass spectrometer (ATOFMS) has been developed for on-line analysis of organic compounds in aerosol particles using tunable vacuum ultraviolet (VUV) synchrotron radiation. Aerosol particles can be sampled directly from atmospheric pressure and are focused through an aerodynamic lens assembly into the mass spectrometer. The particles are vaporized when they impact on a heater, and then the nascent vapor is softly photoionized by synchrotron radiation. The degree of fragmentation of molecule can be controlled either by the heater temperature or by the photon energy. Thus, fragment-free tunable VUV mass spectra are obtained by tuning the photon energy close to the ionization energies (IEs) of the sample molecules. The direct determination of the IEs of benzophenone (9.07 eV), salicylic acid (8.72 eV), and urea (9.85 eV) are measured from the photoionization efficiency spectra with uncertainties of {+-}50 meV. Ab initio calculations have been employed to predict the theoretical ionization energy.

  6. A Cherenkov radiator for FEL-synchronized VUV-pulses at a linac-based FEL

    NARCIS (Netherlands)

    Goloviznin, V. V.; Oepts, D.; van der Wiel, M. J.

    1997-01-01

    A possible way to carry out two-color IR+VUV pump-probe experiments at linac-based FELs is proposed. The idea is to supply an FEL facility with a gas cell filled with helium or hydrogen, so that the electron beam, upon passage through the undulator, could be used to generate ultraviolet Cherenkov

  7. A Cherenkov radiator for FEL-synchronized VUV-pulses at a linac-based FEL

    NARCIS (Netherlands)

    Goloviznin, V.V.; Oepts, W.; Wiel, van der M.J.

    1997-01-01

    A possible way to carry out two-color IR + VUV pump-probe experiments at linac-based FELs is proposed. The idea is to supply an FEL facility with a gas cell filled with helium or hydrogen, so that the electron beam, upon passage through the undulator, could be used to generate ultraviolet Cherenkov

  8. Model and measurements of linear mixing in thermal IR ground leaving radiance spectra

    Science.gov (United States)

    Balick, Lee; Clodius, William; Jeffery, Christopher; Theiler, James; McCabe, Matthew; Gillespie, Alan; Mushkin, Amit; Danilina, Iryna

    2007-10-01

    Hyperspectral thermal IR remote sensing is an effective tool for the detection and identification of gas plumes and solid materials. Virtually all remotely sensed thermal IR pixels are mixtures of different materials and temperatures. As sensors improve and hyperspectral thermal IR remote sensing becomes more quantitative, the concept of homogeneous pixels becomes inadequate. The contributions of the constituents to the pixel spectral ground leaving radiance are weighted by their spectral emissivities and their temperature, or more correctly, temperature distributions, because real pixels are rarely thermally homogeneous. Planck's Law defines a relationship between temperature and radiance that is strongly wavelength dependent, even for blackbodies. Spectral ground leaving radiance (GLR) from mixed pixels is temperature and wavelength dependent and the relationship between observed radiance spectra from mixed pixels and library emissivity spectra of mixtures of 'pure' materials is indirect. A simple model of linear mixing of subpixel radiance as a function of material type, the temperature distribution of each material and the abundance of the material within a pixel is presented. The model indicates that, qualitatively and given normal environmental temperature variability, spectral features remain observable in mixtures as long as the material occupies more than roughly 10% of the pixel. Field measurements of known targets made on the ground and by an airborne sensor are presented here and serve as a reality check on the model. Target spectral GLR from mixtures as a function of temperature distribution and abundance within the pixel at day and night are presented and compare well qualitatively with model output.

  9. Analysis of energy efficiency of methane and hydrogen-methane blends in a PFI/DI SI research engine

    International Nuclear Information System (INIS)

    Catapano, F.; Di Iorio, S.; Sementa, P.; Vaglieco, B.M.

    2016-01-01

    In the last years, even more attention was paid to the alternative fuels that allow both reducing the fossil fuel consumption and the pollutant emissions. Gaseous fuels like methane and hydrogen are the most interesting in terms of engine application. This paper reports a comparison between methane and different methane/hydrogen mixtures in a single-cylinder Port Fuel/Direct Injection spark ignition (PFI/DI SI) engine operating under steady state conditions. It is representative of the gasoline engine for automotive application. Engine performance and exhaust emissions were evaluated. Moreover, 2D-digital cycle resolved imaging was performed with high spatial and temporal resolution in the combustion chamber. In particular, it allows characterizing the combustion by means of the flame propagation in terms of mean radius and velocity. Moreover, the interaction of turbulence with the local flame was evaluated. For both the engine configurations, it was observed that the addition of hydrogen results in a more efficient combustion, even though the engine configuration plays an important role. In PFI mode, the lower density of hydrogen causes a lower energy input. In DI mode, instead, the larger hydrogen diffusivity counteracts the charge stratification especially for larger hydrogen content. - Highlights: • The effect of hydrogen on methane combustion was investigated in an optical PFI/DI SI engine. • The effect of hydrogen addition for PFI and DI configurations was evaluated on the same engine. • The flame front propagation was characterized by means of 2-D digital imaging.

  10. Gas-filled cell as a narrow bandwidth bandpass filter in the VUV wavelength range

    Energy Technology Data Exchange (ETDEWEB)

    Geloni, Gianluca [European XFEL GmbH, Hamburg (Germany); Kocharyan, Vitali; Saldin, Evgeni [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2011-04-15

    We propose a method for spectrally filtering radiation in the VUV wavelength range by means of a monochromator constituted by a cell filled with a resonantly absorbing rare gas. Around particular wavelengths, the gas exhibits narrow-bandwidth absorbing resonances following the Fano profile. In particular, within the photon energy range 60 eV-65 eV, the correlation index of the Fano profiles for the photoionization spectra in Helium is equal to unity, meaning that the minimum of the cross-section is exactly zero. For sufficiently large column density in the gas cell, the spectrum of the incoming radiation will be attenuated by the background cross-section of many orders of magnitude, except for those wavelengths close to the point where the cross-section is zero. Remarkable advantages of a gas monochromator based on this principle are simplicity, efficiency and narrow-bandwidth. A gas monochromator installed in the experimental hall of a VUV SASE FEL facility would enable the delivery of a single-mode VUV laser beam. The design is identical to that of already existing gas attenuator systems for VUV or X-ray FELs. We present feasibility study and exemplifications for the FLASH facility in the VUV regime. (orig.)

  11. OD bands in the IR spectra of a deuterated soda-lime-silica glass

    Energy Technology Data Exchange (ETDEWEB)

    Peuker, C.; Brzezinka, K.W.; Gaber, M.; Kohl, A.; Geissler, H. [Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin (Germany)

    2001-07-01

    IR spectra of a deuterated glass of the composition (in mol%) 16 Na{sub 2}O . 10 CaO . 74 SiO{sub 2} complete earlier spectroscopic studies on water-poor soda-lime-silica glasses. The approved IR spectroscopic method of the deuterium exchange allows a reliable assignment of the hydroxyl bands also in the case of glasses. By spectra comparison the assignment of the IR bands at 3500 and 2800 cm{sup -1} to hydroxyl groups with different hydrogen bonding is verified. The IR band at about 4500 cm{sup -1} is interpreted as both a combination of the stretching vibrations {nu}O-H and {nu}Si-OH and a combination of the stretching vibration {nu}O-H and the deformation vibration {delta}SiOH. The bands at 1763 and 1602 cm{sup -1} are attributed to combination vibrations of the glass network. (orig.)

  12. Effects of 108 Days Tritium Exposure on UHMW-PE, PTFE, and Vespel(R)

    International Nuclear Information System (INIS)

    Clark, E.A.

    2003-01-01

    Samples of three polymers, Ultra-High Molecular Weight Polyethylene (UHMW-PE), polytetrafluoroethylene (PTFE), also known as Teflon(R), and Vespel(R) polyimide were exposed to 1 atmosphere of tritium gas at ambient temperature for 108 days. Sample mass and size measurements to calculate density, spectra-colorimetry, dynamic mechanical analysis (DMA), and Fourier-transform infrared spectroscopy (FT-IR) were employed to characterize the effects of this exposure on these samples. This technical report is the first report from this research program

  13. Signal-to-noise ratio of FT-IR CO gas spectra

    DEFF Research Database (Denmark)

    Bak, J.; Clausen, Sønnik

    1999-01-01

    in emission and transmission spectrometry, an investigation of the SNR in CO gas spectra as a function of spectral resolution has been carried out. We present a method to (1) determine experimentally the SNR at constant throughput, (2) determine the SNR on the basis of measured noise levels and Hitran......The minimum amount of a gaseous compound which can be detected and quantified with Fourier transform infrared (FT-IR) spectrometers depends on the signal-to-noise ratio (SNR) of the measured gas spectra. In order to use low-resolution FT-IR spectrometers to measure combustion gases like CO and CO2...... simulated signals, and (3) determine the SNR of CO from high to low spectral resolutions related to the molecular linewidth and vibrational-rotational lines spacing. In addition, SNR values representing different spectral resolutions but scaled to equal measurement times were compared. It was found...

  14. IR spectra and structure of uranyl pivaloyltrifluoroacetylacetonate isolated in argon matrix

    International Nuclear Information System (INIS)

    Belyaeva, A.A.; Dushin, R.B.; Sidorenko, G.V.; Suglobov, D.N.

    1985-01-01

    When studying IR absorption spectra of a number of isotopomers of uranyl pivaloyl trifluoroacetonate (UPTFA), isolated in the matrix of argon and dissolved in benzene, and comparing them with the spectra of uranyl hexafluoroacetylacetonate (UHFA) vapours, it has been ascertained, that UPTFA vapours consist of monomers and dimers, and UPTFA solution in benzene - of dimers.It is shown, that the dimers have T-shaped structure, at that, the bond inside the dimer is realized by yl-atom of oxygen of an uranyl ion, included in the equatorial coordination sphere of another uranyl ion. Proofs of the dimer T-like structure distortion in gaseous or matrix-isolated state, as a result of which the difference of the angles between uranyl axes from 90 deg is observed, are given. In the framework of approximated model of isolated uranyl-ion the force constants for all the compounds investigated are calaculted

  15. High power all solid state VUV lasers

    International Nuclear Information System (INIS)

    Zhang, Shen-jin; Cui, Da-fu; Zhang, Feng-feng; Xu, Zhi; Wang, Zhi-min; Yang, Feng; Zong, Nan; Tu, Wei; Chen, Ying; Xu, Hong-yan; Xu, Feng-liang; Peng, Qin-jun; Wang, Xiao-yang; Chen, Chuang-tian; Xu, Zu-yan

    2014-01-01

    Highlights: • Polarization and pulse repetition rate adjustable ps 177.3 nm laser was developed. • Wavelength tunable ns, ps and fs VUV lasers were developed. • High power ns 177.3 nm laser with narrow linewidth was investigated. - Abstract: We report the investigation on the high power all solid state vacuum ultra-violet (VUV) lasers by means of nonlinear frequency conversion with KBe 2 BO 3 F 2 (KBBF) nonlinear crystal. Several all solid state VUV lasers have developed in our group, including polarization and pulse repetition rate adjustable picosecond 177.3 nm VUV laser, wavelength tunable nanosecond, picosecond and femtosecond VUV lasers, high power ns 177.3 nm laser with narrow linewidth. The VUV lasers have impact, accurate and precise advantage

  16. FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone

    Science.gov (United States)

    Subramanian, N.; Sundaraganesan, N.; Dereli, Ö.; Türkkan, E.

    2011-12-01

    The purpose of finding conformer among six different possible conformers of 2,5-di-tert-butyl-hydroquinone (DTBHQ), its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-31G(d,p) method. The infrared and Raman spectra of DTBHQ were recorded in the region 400-4000 cm -1 and 50-3500 cm -1, respectively. In addition, the IR spectra in CCl 4 at various concentrations of DTBHQ are also recorded. The computed vibrational wavenumbers were compared with the IR and Raman experimental data. Computational calculations at B3LYP level with two different basis sets 6-31G(d,p) and 6-311++G(d,p) are also employed in the study of the possible conformer of DTBHQ. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA 4 program. The general agreement between the observed and calculated frequencies was established.

  17. FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

    Science.gov (United States)

    Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

    2013-08-01

    Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by 1H and 13C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

  18. Investigations of interhydrogen bond dynamical coupling effects in the polarized IR spectra of acetanilide crystals.

    Science.gov (United States)

    Flakus, Henryk T; Michta, Anna

    2010-02-04

    This Article presents the investigation results of the polarized IR spectra of the hydrogen bond in acetanilide (ACN) crystals measured in the frequency range of the proton and deuteron stretching vibration bands, nu(N-H) and nu(N-D). The basic spectral properties of the crystals were interpreted quantitatively in terms of the "strong-coupling" theory. The model of the centrosymmetric dimer of hydrogen bonds postulated by us facilitated the explanation of the well-developed, two-branch structure of the nu(N-H) and nu(N-D) bands as well as the isotopic dilution effects in the spectra. On the basis of the linear dichroic and temperature effects in the polarized IR spectra of ACN crystals, the H/D isotopic "self-organization" effects were revealed. A nonrandom distribution of hydrogen isotope atoms (H or D) in the lattice was deduced from the spectra of isotopically diluted ACN crystals. It was also determined that identical hydrogen isotope atoms occupy both hydrogen bonds in the dimeric systems, where each hydrogen bond belongs to a different chain. A more complex fine structure pattern of nu(N-H) and nu(N-D) bands in ACN spectra in comparison with the spectra of other secondary amides (e.g., N-methylacetamide) can be explained in terms of the "relaxation" theory of the IR spectra of hydrogen-bonded systems.

  19. New Solid-Phase IR Spectra of Solar-System Molecules: Methanol, Ethanol, and Methanethiol

    Science.gov (United States)

    Hudson, Reggie L.; Gerakines, Perry A.; Ferrante, Robert F.

    2017-10-01

    The presence and abundances of organic molecules in extraterrestrial environments, such as on TNOs, can be determined with infrared (IR) spectroscopy, but significant challenges exist. Reference IR spectra for organics under relevant conditions are vital for such work, yet for many compounds such data either are lacking or fragmentary. In this presentation we describe new laboratory results for methanol (CH3OH), the simplest alcohol, which has been reported to exist in planetary and interstellar ices. Our new results include near- and mid-IR spectra, band strengths, and optical constants at various ice temperatures. Moreover, the influence of H2O-ice is examined. In addition to CH3OH, we also have new results for the related cometary molecules CH3SH and CH3CH2OH. Although IR spectra of such molecules have been reported by many groups over the past 60 years, our work appears to be the first to cover densities, refractive indices, band strengths and optical constants of both the amorphous and crystalline phases. Our results are compared to earlier work, the influence of literature assumptions is explored, and possible revisions to the literature are described. Support from the following is acknowledged: (a) NASA-SSERVI's DREAM2 program, (b) the NASA Astrobiology Institute's Goddard Center for Astrobiology, and (c) a NASA-APRA award.

  20. Planet Formation Imager (PFI) : science vision and key requirements

    NARCIS (Netherlands)

    Kraus, S.; Monnier, J.D.; Ireland, M.J.; Duchene, G.; Espaillat, C.; Honig, S.; Juhasz, A.; Mordasini, C.; Olofsson, J.; Paladini, C.; Stassun, K.; Turner, N.; Vasisht, G.; Harries, T.J.; Bate, M.R.; Gonzalez, J-F.; Matter, A.; Zhu, Z.; Panic, O.; Regaly, Z.; Morbidelli, A.; Meru, F.; Wolf, S.; Ilee, J.; Berger, J-P.; Zhao, M.; Kral, Q.; Morlok, A.; Bonsor, A.; Ciardi, D.; Kane, S.R.; Kratter, K.; Laughlin, G.; Pepper, J.; Raymond, S.; Labadie, L.; Nelson, R.P.; Weigelt, G.; Brummelaar, ten T.; Pierens, A.; Oudmaijer, R.; Kley, W.; Pope, B.; Jensen, E.L.N.; Bayo, A.; Smith, M.; Boyajian, T.; Quiroga-Nunez, L.H.; Millan-Gabet, R.; Chiavassa, A.; Gallenne, A.; Reynolds, M.; Wit, de W-J.; Wittkowski, M.; Millour, F.; Gandhi, P.; Ramos, A. C.; Alonso, H. A.; Packham, C.; Kishimoto, M.; Tristram, K.R.W.; Pott, J.-U.; Surdej, J.; Buscher, D.; Haniff, C.; Lacour, S.; Petrov, R.; Ridgway, S.; Tuthill, P.; Belle, van G.; Armitage, P.; Baruteau, C.; Benisty, M.; Bitsch, B.; Paardekooper, S-J.; Pinte, C.; Masset, F.; Rosotti, G.P.

    2016-01-01

    The Planet Formation Imager (PFI) project aims to provide a strong scientific vision for ground-based optical astronomy beyond the upcoming generation of Extremely Large Telescopes. We make the case that a breakthrough in angular resolution imaging capabilities is required in order to unravel the

  1. Comparisons of the nanoparticle emission characteristics between GDI and PFI vehicles

    Science.gov (United States)

    Jang, Jihwan; Lee, Jongtae; Kim, Jeongsoo; Park, Sungwook

    2015-12-01

    To compare the particle emissions of gasoline direct injection (GDI) and port fuel injection (PFI) vehicles in this study, the particulate matter of exhaust emissions was sampled from a constant volume sampler tunnel and tailpipe using a chassis dynamometer. Using the gravimetric method and a condensation particle counter, the particulate matter mass (PM) and particle number (PN) of the particle size according to the current regulations were measured. Nanometer-sized particle emissions, which are smaller than regulated particle emissions, were measured by an engine exhaust particle sizer. Four test vehicles, which included two GDI vehicles and two PFI vehicles, were tested in various driving modes. The test results show that the particle emissions from the GDI vehicles were higher than the particle emissions from the PFI vehicles. In addition, the test vehicles had the highest emissions in cold start conditions. In the GDI vehicles, the PM and PN satisfied the current regulations but PN did not satisfy the EURO 6c regulations that will be implemented in 2017. In all driving modes, the particle size distribution show that the most common particle size was approximately 50 nm, and the results according to the driving patterns of each mode were confirmed.

  2. Comparisons of the nanoparticle emission characteristics between GDI and PFI vehicles

    International Nuclear Information System (INIS)

    Jang, Jihwan; Lee, Jongtae; Kim, Jeongsoo; Park, Sungwook

    2015-01-01

    To compare the particle emissions of gasoline direct injection (GDI) and port fuel injection (PFI) vehicles in this study, the particulate matter of exhaust emissions was sampled from a constant volume sampler tunnel and tailpipe using a chassis dynamometer. Using the gravimetric method and a condensation particle counter, the particulate matter mass (PM) and particle number (PN) of the particle size according to the current regulations were measured. Nanometer-sized particle emissions, which are smaller than regulated particle emissions, were measured by an engine exhaust particle sizer. Four test vehicles, which included two GDI vehicles and two PFI vehicles, were tested in various driving modes. The test results show that the particle emissions from the GDI vehicles were higher than the particle emissions from the PFI vehicles. In addition, the test vehicles had the highest emissions in cold start conditions. In the GDI vehicles, the PM and PN satisfied the current regulations but PN did not satisfy the EURO 6c regulations that will be implemented in 2017. In all driving modes, the particle size distribution show that the most common particle size was approximately 50 nm, and the results according to the driving patterns of each mode were confirmed

  3. Comparisons of the nanoparticle emission characteristics between GDI and PFI vehicles

    Energy Technology Data Exchange (ETDEWEB)

    Jang, Jihwan [Graduate School of Hanyang University (Korea, Republic of); Lee, Jongtae; Kim, Jeongsoo [National Institute of Environmental Research (Korea, Republic of); Park, Sungwook, E-mail: parks@hanyang.ac.kr [Hanyang University, School of Mechanical Engineering (Korea, Republic of)

    2015-12-15

    To compare the particle emissions of gasoline direct injection (GDI) and port fuel injection (PFI) vehicles in this study, the particulate matter of exhaust emissions was sampled from a constant volume sampler tunnel and tailpipe using a chassis dynamometer. Using the gravimetric method and a condensation particle counter, the particulate matter mass (PM) and particle number (PN) of the particle size according to the current regulations were measured. Nanometer-sized particle emissions, which are smaller than regulated particle emissions, were measured by an engine exhaust particle sizer. Four test vehicles, which included two GDI vehicles and two PFI vehicles, were tested in various driving modes. The test results show that the particle emissions from the GDI vehicles were higher than the particle emissions from the PFI vehicles. In addition, the test vehicles had the highest emissions in cold start conditions. In the GDI vehicles, the PM and PN satisfied the current regulations but PN did not satisfy the EURO 6c regulations that will be implemented in 2017. In all driving modes, the particle size distribution show that the most common particle size was approximately 50 nm, and the results according to the driving patterns of each mode were confirmed.

  4. Vibration-rotation band intensities in the IR spectra of polyatomic molecules

    International Nuclear Information System (INIS)

    El'kin, M.D.; Kosterina, E.K.; Berezin

    1995-01-01

    Using the curvilinear vibrational coordinates for a nuclear subsystem, expressions for the effective dipole-moment operators are derived in order to analyze the vibrational-rotational transitions in the IR spectra of polyatomic rigid molecules. The explicit expressions obtained for the intensities of hot bands allow one to estimate the influence of the vibration-rotation interaction within the framework of the adopted molecular-vibration model. The suggested method is shown to be suitable for Raman spectra analysis. 12 refs

  5. Novel techniques in VUV high-resolution spectroscopy

    NARCIS (Netherlands)

    Ubachs, W.M.G.; Salumbides, E.J.; Eikema, K.S.E.; de Oliveira, N.; Nahon, L.

    2014-01-01

    Novel VUV sources and techniques for VUV spectroscopy are reviewed. Laser-based VUV sources have been developed via non-linear upconversion of laser pulses in the nanosecond (ns), the picosecond (ps), and femtosecond (fs) domain, and are applied in high-resolution gas phase spectroscopic studies.

  6. Resonant inelastic X-ray scattering spectra at the Ir L-edge in Na{sub 2}IrO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Igarashi, Jun-ichi, E-mail: junichi.igarashi.kiryu@vc.ibaraki.ac.jp [Faculty of Science, Ibaraki University, Mito, Ibaraki 310-8512 (Japan); Nagao, Tatsuya, E-mail: nagao@gunma-u.ac.jp [Faculty of Engineering, Gunma University, Kiryu, Gunma 376-8515 (Japan)

    2016-10-15

    Highlights: • A theoretical framework of resonant inelastic X-ray scattering (RIXS) on the basis of the itinerant electron scheme has been developed. • The RIXS theory is applied to iridate Na{sub 2}IrO{sub 3}. • The origins of the multi-peak structure of the excitation spectra found in the RIXS experiment have been assigned to the magnetic and excitonic excitations. - Abstract: We analyze resonant X-ray scattering (RIXS) spectra in Na{sub 2}IrO{sub 3} on the basis of the itinerant electron picture. Employing a multi-orbital tight-binding model on a honeycomb lattice, we find that the zigzag magnetic order is the most stable with sizable energy gap in the one-electron band within the Hartree–Fock approximation. We derive the RIXS spectra, which are connected to the generalized density–density correlation function. We calculate the spectra as a function of excitation energy ω, within the random phase approximation. The spectra consist of the peaks with ω < 20 meV, and of the peaks with 0.4 < ω < 0.8 eV. The former peaks are composed of four bound states in the density–density correlation function, and may be identified as the magnetic excitations, while the latter peaks are composed of 16 bound states below the energy continuum of individual electron–hole pair excitations, and may be identified as the excitonic excitations. The calculated spectra agree qualitatively with the recent RIXS experiment.

  7. Validation of ATR FT-IR to identify polymers of plastic marine debris, including those ingested by marine organisms

    Science.gov (United States)

    Jung, Melissa R.; Horgen, F. David; Orski, Sara V.; Rodriguez, Viviana; Beers, Kathryn L.; Balazs, George H.; Jones, T. Todd; Work, Thierry M.; Brignac, Kayla C.; Royer, Sarah-Jeanne; Hyrenbach, David K.; Jensen, Brenda A.; Lynch, Jennifer M.

    2018-01-01

    Polymer identification of plastic marine debris can help identify its sources, degradation, and fate. We optimized and validated a fast, simple, and accessible technique, attenuated total reflectance Fourier transform infrared spectroscopy (ATR FT-IR), to identify polymers contained in plastic ingested by sea turtles. Spectra of consumer good items with known resin identification codes #1–6 and several #7 plastics were compared to standard and raw manufactured polymers. High temperature size exclusion chromatography measurements confirmed ATR FT-IR could differentiate these polymers. High-density (HDPE) and low-density polyethylene (LDPE) discrimination is challenging but a clear step-by-step guide is provided that identified 78% of ingested PE samples. The optimal cleaning methods consisted of wiping ingested pieces with water or cutting. Of 828 ingested plastics pieces from 50 Pacific sea turtles, 96% were identified by ATR FT-IR as HDPE, LDPE, unknown PE, polypropylene (PP), PE and PP mixtures, polystyrene, polyvinyl chloride, and nylon.

  8. VizieR Online Data Catalog: IRS spectra with features of crystalline silicates (Chen+, 2016)

    Science.gov (United States)

    Chen, R.; Luo, A.; Liu, J.; Jiang, B.

    2018-04-01

    Spectra taken by the IRS (Houck et al. 2004ApJS..154...18H) on the Spitzer space telescope (Werner et al. 2004ApJS..154....1W) are now publicly available. These spectra are produced using the bksub.tbl products from SL and LL modules of final SSC pipeline, version 18.18. From the IRS data archive, we found a collection of 16986 low-resolution spectra. The spectra are merged by four slits: SL2 (5.21-7.56 μm), SL1 (7.57-14.28 μm), LL2 (14.29-20.66 μm), and LL1 (20.67-38.00 μm). As crystalline silicates have no features in the SL2 band, we choose the spectra that include all the other three bands: SL1, LL2, and LL1 so that the object has a continuous spectrum from about 7.5-38 μm. In this way, five of the seven infrared complexes of crystalline silicates are covered, i.e., the 10, 18, 23, 28, and 33 μm complexes. (5 data files).

  9. VUV spectroscopy of pure LiCaAlF6 crystals

    International Nuclear Information System (INIS)

    Kirm, M.; True, M.; Vielhauer, S.; Zimmerer, G.; Shiran, N.V.; Shpinkov, I.; Spassky, D.; Shimamura, K.; Ichinose, N.

    2005-01-01

    Reflection, excitation and luminescence spectra of as-grown and X-ray irradiated high-purity LiCaAlF 6 crystals were studied in the temperature range of 10-300 K using synchrotron radiation in VUV. The intrinsic luminescence of samples at 10 K consists of a non-elementary broad band with maximum at 4.4 eV under excitation at 11.45 eV. It is ascribed to the radiative decay of self-trapped excitons. The energy gap is estimated to be 12.65 eV in LiCaAlF 6 . Under interband excitation a red shift of luminescence was observed. The electron-hole recombination leads to the emission peaking at 3.7 eV. The excitation processes and origin of overlapping emissions of LiCaAlF 6 are discussed

  10. A quantum-rovibrational-state-selected study of the proton-transfer reaction H2+(X2Σ: v+ = 1-3; N+ = 0-3) + Ne → NeH+ + H using the pulsed field ionization-photoion method: observation of the rotational effect near the reaction threshold.

    Science.gov (United States)

    Xiong, Bo; Chang, Yih-Chung; Ng, Cheuk-Yiu

    2017-07-19

    Using the sequential electric field pulsing scheme for vacuum ultraviolet (VUV) laser pulsed field ionization-photoion (PFI-PI) detection, we have successfully prepared H 2 + (X 2 Σ: v + = 1-3; N + = 0-5) ions in the form of an ion beam in single quantum-rovibrational-states with high purity, high intensity, and narrow laboratory kinetic energy spread (ΔE lab ≈ 0.05 eV). This VUV-PFI-PI ion source, when coupled with the double-quadrupole double-octupole ion-molecule reaction apparatus, has made possible a systematic examination of the vibrational- as well as rotational-state effects on the proton transfer reaction of H 2 + (X 2 Σ: v + ; N + ) + Ne. Here, we present the integral cross sections [σ(v + ; N + )'s] for the H 2 + (v + = 1-3; N + = 0-3) + Ne → NeH + + H reaction observed in the center-of-mass kinetic energy (E cm ) range of 0.05-2.00 eV. The σ(v + = 1, N + = 1) exhibits a distinct E cm onset, which is found to agree with the endothermicity of 0.27 eV for the proton transfer process after taking into account of experimental uncertainties. Strong v + -vibrational enhancements are observed for σ(v + = 1-3, N + ) in the E cm range of 0.05-2.00 eV. While rotational excitations appear to have little effect on σ(v + = 3, N + ), a careful search leads to the observation of moderate N + -rotational enhancements at v + = 2: σ(v + = 2; N + = 0) quantum dynamics predictions. We hope that these new experimental results would further motivate more rigorous theoretical calculations on the dynamics of this prototypical ion-molecule reaction.

  11. VUV spectroscopy in impurity injection experiments at KSTAR using prototype ITER VUV spectrometer

    Science.gov (United States)

    Seon, C. R.; Hong, J. H.; Song, I.; Jang, J.; Lee, H. Y.; An, Y. H.; Kim, B. S.; Jeon, T. M.; Park, J. S.; Choe, W.; Lee, H. G.; Pak, S.; Cheon, M. S.; Choi, J. H.; Kim, H. S.; Biel, W.; Bernascolle, P.; Barnsley, R.

    2017-08-01

    The ITER vacuum ultra-violet (VUV) core survey spectrometer has been designed as a 5-channel spectral system so that the high spectral resolving power of 200-500 could be achieved in the wavelength range of 2.4-160 nm. To verify the design of the ITER VUV core survey spectrometer, a two-channel prototype spectrometer was developed. As a subsequent step of the prototype test, the prototype VUV spectrometer has been operated at KSTAR since the 2012 experimental campaign. From impurity injection experiments in the years 2015 and 2016, strong emission lines, such as Kr xxv 15.8 nm, Kr xxvi 17.9 nm, Ne vii 46.5 nm, Ne vi 40.2 nm, and an array of largely unresolved tungsten lines (14-32 nm) could be measured successfully, showing the typical photon number of 1013-1015 photons/cm2 s.

  12. Characterization of Vacuum Ultraviolet (VUV) Radiation for the Development of a Fluorescent Lamp

    International Nuclear Information System (INIS)

    Khatun, Hasina; Sharma, A. K.; Barhai, P. K.

    2011-01-01

    A negative unipolar pulsed voltage is applied to study internal electrical parameters of the xenon filled dielectric barrier discharge (DBD) sources. The VUV radiation emitted from these sources is characterized by means of the photoluminescence intensity of the red phosphor pellet. The red phosphor converts the VUV radiation into visible radiation and the emission spectra include a peak at 619.56 nm. The emission characteristics of the red phosphor are analyzed in terms of the pressure-distance (pd), rise time and frequency of the pulsed voltage waveform. The emission intensity measured at different operational conditions confirms that the formation and decay of the xenon excimer, Xe 2 *, increase with the increase in reduced electric field, E/N. After exceeding certain limits of E/N, the intensity of Xe 2 * decreases rapidly. (plasma technology)

  13. Synoptic Mid-IR Spectra ToO Novae

    Science.gov (United States)

    Helton, L. Andrew; Woodward, Chick; Evans, Nye; Geballe, Tom; Spitzer Nova Team

    2007-02-01

    Stars are the engines of energy production and chemical evolution in our Universe, depositing radiative and mechanical energy into their environments and enriching the ambient ISM with elements synthesized in their interiors and dust grains condensed in their atmospheres. Classical novae (CN) contribute to this cycle of chemical enrichment through explosive nucleosynthesis and the violent ejection of material dredged from the white dwarf progenitor and mixed with the accreted surface layers. We propose to obtain mid-IR spectra of a new galactic CN in outburst to investigate aspects of the CN phenomenon including the in situ formation and mineralogy of nova dust and the elemental abundances resulting from thermonuclear runaway. Synoptic, high S/N Michelle spectra permit: 1) determination of the grain size distribution and mineral composition of nova dust; 2) estimation of chemical abundances of nova ejecta from coronal and other emission line spectroscopy; and 3) measurement of the density and masses of the ejecta. This Gemini `Target of Opportunity' initiative (trigger K=5- 8 mag, assuming adequate PWFS guide stars exist) complements our extensive Spitzer, Chandra, Swift, XMM-Newton CN DDT/ToO programs.

  14. Temperature-dependent mid-IR absorption spectra of gaseous hydrocarbons

    International Nuclear Information System (INIS)

    Klingbeil, Adam E.; Jeffries, Jay B.; Hanson, Ronald K.

    2007-01-01

    Quantitative mid-IR absorption spectra (2500-3400 cm -1 ) for 12 pure hydrocarbon compounds are measured at temperatures ranging from 25 to 500 deg. C using an FTIR spectrometer. The hydrocarbons studied are n-pentane, n-heptane, n-dodecane, 2,2,4-trimethyl-pentane (iso-octane), 2-methyl-butane, 2-methyl-pentane, 2,4,4-trimethyl-1-pentene, 2-methyl-2-butene, propene, toluene, m-xylene, and ethylbenzene. Room-temperature measurements of neat hydrocarbon vapor were made with an instrument resolution of both 0.1 and 1 cm -1 (FWHM) to confirm that the high-resolution setting was required only to resolve the propene absorption spectrum while the spectra of the other hydrocarbons could be resolved with 1 cm -1 resolution. High-resolution (0.1 cm -1 ), room-temperature measurements of neat hydrocarbons were made at low pressure (∼1 Torr, 133 Pa) and compared to measurements of hydrocarbon/N 2 mixtures at atmospheric pressure to verify that no pressure broadening could be observed over this pressure range. The temperature was varied between 25 and 500 o C for atmospheric-pressure measurements of hydrocarbon/N 2 mixtures (X hydrocarbon ∼0.06-1.5%) and it was found that the absorption cross section shows simple temperature-dependent behavior for a fixed wavelength over this temperature range. Comparisons with previous FTIR data over a limited temperature range and with high-resolution laser absorption data over a wide temperature range show good agreement

  15. Effects of port fuel injection (PFI) of n-butanol and EGR on combustion and emissions of a direct injection diesel engine

    International Nuclear Information System (INIS)

    Chen, Zheng; Liu, Jingping; Wu, Zhenkuo; Lee, Chiafon

    2013-01-01

    Highlights: • A DI diesel engine with PFI of n-butanol in combination with EGR is investigated. • Butanol concentration and EGR have a coupled impact on combustion process. • A combination of butanol PFI and EGR can break through tradeoff between NOx and soot. • DI diesel with butanol PFI has lower ITE than DI of diesel–butanol blends. - Abstract: An experimental investigation was conducted on a direct injection (DI) diesel engine with exhaust gas recirculation (EGR), coupled with port fuel injection (PFI) of n-butanol. Effects of butanol concentration and EGR rate on combustion, efficiency, and emissions of the tested engine were evaluated, and also compared to a DI mode of diesel–butanol blended fuel. The results show butanol concentration and EGR rate have a coupled impact on combustion process. Under low EGR rate condition, both the peak cylinder pressure and the peak heat release rate increase with increased butanol concentration, but no visible influence was found on the ignition delay. Under high EGR rate condition, however, the peak cylinder pressure and the peak heat release rate both decrease with increased butanol concentration, accompanied by longer ignition delay and longer combustion duration. As regard to the regulated emissions, HC and CO emissions increase with increased butanol concentration, causing higher indicated specific fuel consumption (ISFC) and lower indicated thermal efficiency (ITE). It is also noted that butanol PFI in combination with EGR can change the trade-off relationship between NOx and soot, and simultaneously reduce both into a very low level. Compared with the DI mode of diesel–butanol blended fuel, however, the DI diesel engine with butanol PFI has higher HC and CO emissions and lower ITE. Therefore, future research should be focused on overcoming the identified shortcomings by an improved injection strategy of butanol PFI

  16. UV and VUV photolysis vs. UV/H2O2 and VUV/H2O2, treatment for removal of clofibric acid from aqueous solution.

    Science.gov (United States)

    Li, Wenzhen; Lu, Shuguang; Qiu, Zhaofu; Lin, Kuangfei

    2011-07-01

    Clofibric acid (CA), a metabolite of lipid regulators, was investigated in ultra-pure water and sewage treatment plant (STP) effluent at 10 degrees C under UV, vacuum UV (VUV), UV/H2O2 and VUV/H2O2 processes. The influences of NO3-, HCO3- and humic acid (HA) on CA photolysis in all processes were examined. The results showed that all the experimental data well fitted the pseudo-first-order kinetic model, and the apparent rate constant (k(ap)) and half-life time (t(1/2)) were calculated accordingly. Direct photolysis of CA through UV irradiation was the main process, compared with the indirect oxidation of CA due to the slight generation of hydroxyl radicals dissociated from water molecules under UV irradiation below 200 nm monochromatic wavelength emission. In contrast, indirect oxidation was the main CA degradation mechanism in UV/H2O2 and VUV/H2O2, and VUV/H2O2 was the most effective process for CA degradation. The addition of 20 mg L(-1) HA could significantly inhibit CA degradation, whereas, except for UV irradiation, the inhibitive effects of NO3- and HCO3- (1.0 x 10(-3) and 0.1 mol L(-1), respectively) on CA degradation were observed in all processes, and their adverse effects were more significant in UV/H2O2 and VUV/H2O2 processes, particularly at the high NO3- and HCO3- concentrations. The degradation rate decreased 1.8-4.9-fold when these processes were applied to a real STP effluent owing to the presence of complex constituents. Of the four processes, VUV/H2O2 was the most effective, and the CA removal efficiency reached over 99% after 40 min in contrast to 80 min in both the UV/H2O2 and VUV processes and 240 min in the UV process.

  17. Private Finance Initiative (PFI for Road Projects in UK: Current Practice with a Case Study

    Directory of Open Access Journals (Sweden)

    Rifat Akbiyikli

    2011-05-01

    Full Text Available The long-term sustainable provision of new and high quality maintained road stock is vitally important, especially in times of economic constraint such as Europe is currently experiencing. The Private Finance Initiative (PFI is one method of financing such large-scale, capital intensive projects. An important aspect of this form of financing projects is that the risks are borne not only by the sponsors but are shared by different types of investors such as equity holders, debt providers, and quasi-equity investors. Consequently, a comprehensive and heuristic risk management process is essential for the success of the project. The proposition made within this paper is that the PFI mechanism provides a Value-for-Money and effective mechanism to achieve this. The structure of this PFI finance and investment on a particular road project therefore enables all project stakeholders to take a long-term perspective. This long-term perspective is reflected in the mechanism of a case study of UK – Class A trunk roads which are examined in detail. This paper presents a novel solution to a modern dilemma.

  18. Observational and theoretical spectra of supernovae

    Science.gov (United States)

    Wheeler, J. Craig; Swartz, Douglas A.; Harkness, Robert P.

    1993-05-01

    Progress in nuclear astrophysics by means of quantitative supernova spectroscopy is discussed with special concentration on type Ia, Ib and Ic and on SN 1987A. Spectral calculations continue to support an exploding C/O white dwarf as the best model of a SN Ia. Deflagration model W7 produces good maximum light spectra of SN Ia and seems to have a better composition distribution compared to delayed detonation models, but proper treatment of opacity remains a problem and the physical basis of SN Ia explosions is still not completely understood. All models for SN Ia predict large quantities of 56Co in the ejecta, but it is not clear that observations confirm this. Although the evolutionary origin of SN Ia remains uncertain, there is recent evidence that transfer of hydrogen in a binary system may be involved, as long suspected. There has been progress in comparing dynamical models with the optical/IR spectra of SN 1987A. The evolution of the [OI] λλ6300, 6364 feature and the presence of strong persistent HeI λ10 830 indicate that both the envelope and core material contribute substantially to the formation of emission lines in the nebular phase and that neither the core nor the envelope can be neglected. Blending with nearby hydrogen lines may affect both of these spectral features, thereby complicating the analysis of the lines. The effects of continuum transfer and photoionization have been included and are under study. The discrepancies between theoretical and observed spectra are due primarily to the one-dimensional hydrodynamic models. The spectral data are not consistent with the high density ``spike'' (in radial coordinate) of the core material that is predicted by all such models. Analysis of the light curves of SN Ib and SN Ic supernovae implies that there are significant differences in their physical properties. Some SN Ib have considerably more ejecta mass than SN Ic events. SN Ib require He-rich atmospheres to produce the observed strong optical lines of

  19. FT-IR reflection spectra of single crystals: resolving phonons of different symmetry without using polarised radiation

    Directory of Open Access Journals (Sweden)

    METODIJA NAJDOSKI

    2000-07-01

    Full Text Available Fourier-transform infrared (FT-IR reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO42.12H2O (alum, cubic, K2CuCl2·2H2O (Mitscherlichite, tetragonal, CaCO3 (calcite, hexagonal, KHSO4 (mercallite, orthorhombic, CaSO4·2H2O (gypsum, monoclinic and CuSO4·5H2O (chalcantite, triclinic. The acquired IR reflection spectra were further transformed into absorption spectra, employing the Kramers-Kronig transformation. Except for the cubic alums, the spectra strongly depend on the crystal face from which they were recorded; this is a consequence of anisotropy. Phonons of a given symmetry (E-species, in tetragonal/hexagonal and B-species, in monoclinic crystals may be resolved without using a polariser. The spectrum may be simplified in the case of an orthorhombic crystal, as well. The longitudinal-optical (LO and transversal-optical (TO mode frequencies were calculated in the case of optically isotropic and the simplified spectra of optically uniaxial crystals.

  20. SPITZER IRS SPECTRA OF DEBRIS DISKS IN THE SCORPIUS–CENTAURUS OB ASSOCIATION

    Energy Technology Data Exchange (ETDEWEB)

    Jang-Condell, Hannah [Department of Physics and Astronomy, University of Wyoming, Laramie, WY 82071 (United States); Chen, Christine H.; Mittal, Tushar; Lisse, Carey M. [Space Telescope Science Institute, 3700 San Martin Dr., Baltimore, MD 21218 (United States); Manoj, P. [Department of Astronomy and Astrophysics, Tata Institute of Fundamental Research, Homi Bhabha Rd., Mumbai 400005 (India); Watson, Dan [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); Nesvold, Erika; Kuchner, Marc [NASA Goddard Space Flight Center, Greenbelt, MD (United States)

    2015-08-01

    We analyze spectra obtained with the Spitzer Infrared Spectrograph (IRS) of 110 B-, A-, F-, and G-type stars with optically thin infrared excess in the Scorpius–Centaurus OB association. The ages of these stars range from 11 to 17 Myr. We fit the infrared excesses observed in these sources by Spitzer IRS and the Multiband Imaging Photometer for Spitzer (MIPS) to simple dust models according to Mie theory. We find that nearly all of the objects in our study can be fit by one or two belts of dust. Dust around lower mass stars appears to be closer in than around higher mass stars, particularly for the warm dust component in the two-belt systems, suggesting a mass-dependent evolution of debris disks around young stars. For those objects with stellar companions, all dust distances are consistent with truncation of the debris disk by the binary companion. The gaps between several of the two-belt systems can place limits on the planets that might lie between the belts, potentially constraining the mass and locations of planets that may be forming around these stars.

  1. An IR investigation of solid amorphous ethanol - Spectra, properties, and phase changes

    Science.gov (United States)

    Hudson, Reggie L.

    2017-12-01

    Mid- and far-infrared spectra of condensed ethanol (CH3CH2OH) at 10-160 K are presented, with a special focus on amorphous ethanol, the form of greatest astrochemical interest, and with special attention given to changes at 155-160 K. Infrared spectra of amorphous and crystalline forms are shown. The refractive index at 670 nm of amorphous ethanol at 16 K is reported, along with three IR band strengths and a density. A comparison is made to recent work on the isoelectronic compound ethanethiol (CH3CH2SH), and several astrochemical applications are suggested for future study.

  2. Recent development of VUV-based processes for air pollutants degradation

    Directory of Open Access Journals (Sweden)

    Haibao eHuang

    2016-03-01

    Full Text Available As air pollution become more and more serious nowadays, it is essential to find out a way to efficiently degrade the air pollutants. Vacuum ultraviolet (VUV-based processes are an emerging and promising technologies for environmental remediation such as air cleaning, wastewater treatment and air/water disinfection. With VUV irradiation, photolysis, photocatalyst is and ozone-assisted oxidation are involved at the same time, resulting in the fast degradation of air pollutants because of their strong oxidizing capacity. The mechanisms of how the oxidants are produced and reacted are discussed in this review. This paper mainly focuses on the three VUV-based oxidation processes including VUV photolysis, VUV combined with ozone-assisted oxidation and VUV-PCO with emphasis on their mechanisms and applications. Also, the outlooks of these processes are outlined in this paper.

  3. Far IR spectra of Th(IV) halide complexes of some heterocyclic bases

    International Nuclear Information System (INIS)

    Srivastava, A.K.; Agarwal, R.K.; Srivastava, M.; Kapoor, V.; Srivastava, T.N.

    1981-01-01

    The synthesis and IR spectra of Th(IV) perchlorato, nitrato and thiocyanato complexes of some heterocyclic bases have been reported. Halogens are common ligands in coordination chemistry forming coordinate bonds with metals readily. Metal halogen (M-X) stretching bands show a strong absorption in the far-IR region. Very little information is available on Th-X stretching frequencies. In the present communication, adducts of Th(IV) halide with certain nitrogen heterocyclic bases such as pyridine, α-picoline, 2-amino pyridine, 2:4-lutidine, 2:6-lutidine, quinoline, 2,2'-bipyridine and 1,10-phenanthroline were synthesised and characterised. Experimental details are given. Results are presented and discussed. (author)

  4. Experimental and theoretical studies of the VUV emission and absorption spectra of H{sub 2}, HD and D{sub 2} molecules; Etude experimentale et theorique des spectres d'emission et d'absorption VUV des molecules H{sub 2}, D{sub 2} et HD

    Energy Technology Data Exchange (ETDEWEB)

    Roudjane, M

    2007-12-15

    The aim of this thesis is to carry out an experimental study of the absorption and emission spectra of the D{sub 2} and HD isotopes, with high resolution, in the VUV domain and to supplement it by a theoretical study of the excited electronic states involved in the observed transitions. The emission spectra of HD and D{sub 2} are produced by Penning discharge source operating under low pressure and are recorded in the spectral range 78 - 170 nm. The recorded spectra contains more than 20.000 lines. The analysis of the spectrum consists in identifying and assigning the lines to the electronic transitions between energy levels of the molecule. The present analysis is based on our theoretical calculations of the ro-vibrational energy levels of the excited electronic states and the transition probabilities from these states towards the energy levels of the fundamental state. The theoretical results are obtained by resolving the coupled equations between the excited electronic states B{sup 1}{sigma}{sub u}{sup 1}, B'{sup 1}{sigma}{sub u}{sup 1}, C{sup 1}{pi}{sub u}{sup 1} and D{sup 1}{pi}{sub u}{sup 1}, taking into account the nonadiabatic couplings between these states, and they are obtained in the adiabatic approximation for the excited electronic states B''B-bar{sup 1}{sigma}{sub u}{sup +}, D'{sup 1}{pi}{sub u}{sup 1} and D''{sup 1}{pi}{sub u}{sup 1}. The equations are resolved using a modern method based on the discretization variables representation method. In addition, we have carried out a study of the absorption spectra of the HD and D{sub 2} molecules.

  5. IR Observations of a Complete Unbiased Sample of Bright Seyfert Galaxies

    Science.gov (United States)

    Malkan, Matthew; Bendo, George; Charmandaris, Vassilis; Smith, Howard; Spinoglio, Luigi; Tommasin, Silvia

    2008-03-01

    IR spectra will measure the 2 main energy-generating processes by which galactic nuclei shine: black hole accretion and star formation. Both of these play roles in galaxy evolution, and they appear connected. To obtain a complete sample of AGN, covering the range of luminosities and column-densities, we will combine 2 complete all-sky samples with complementary selections, minimally biased by dust obscuration: the 116 IRAS 12um AGN and the 41 Swift/BAT hard Xray AGN. These galaxies have been extensively studied across the entire EM spectrum. Herschel observations have been requested and will be synergistic with the Spitzer database. IRAC and MIPS imaging will allow us to separate the nuclear and galactic continua. We are completing full IR observations of the local AGN population, most of which have already been done. The only remaining observations we request are 10 IRS/HIRES, 57 MIPS-24 and 30 IRAC pointings. These high-quality observations of bright AGN in the bolometric-flux-limited samples should be completed, for the high legacy value of complete uniform datasets. We will measure quantitatively the emission at each wavelength arising from stars and from accretion in each galactic center. Since our complete samples come from flux-limited all-sky surveys in the IR and HX, we will calculate the bi-variate AGN and star formation Luminosity Functions for the local population of active galaxies, for comparison with higher redshifts.Our second aim is to understand the physical differences between AGN classes. This requires statistical comparisons of full multiwavelength observations of complete representative samples. If the difference between Sy1s and Sy2s is caused by orientation, their isotropic properties, including those of the surrounding galactic centers, should be similar. In contrast, if they are different evolutionary stages following a galaxy encounter, then we may find observational evidence that the circumnuclear ISM of Sy2s is relatively younger.

  6. High sensitivity detection of desorbed biomolecules by photoionization with tunable VUV

    International Nuclear Information System (INIS)

    Moore, J.F.; Calaway, W.F.; Veryovkin, I.V.; Pellin, M.J.; Lewellen, J.W.; Li, Y.; Milton, S.V.; King, B.V.

    2004-01-01

    Full text: The spectral region from 7 to 11eV has two attributes that make it attractive for biomolecule photoionization: 1. high photoionization cross sections, leading to high detection efficiency, and 2. overlap with nearly all first ionization energies of biomolecules, allowing possible control over fragmentation by accessing different final states via tuning. The lack of available tunable lasers in this energy range has generally hindered exploitation of these features thus far. A free-electron laser in operation at Argonne National Laboratory provides high pulse energy, widely tunable VUV pulses of 300 fs duration. Coupled with a novel time-of-flight mass spectrometer, this laser is able to photoionize and detect biomolecules, including peptides and nucleosides. Either laser desorption or primary ion beams are used to desorb sample material, followed by photoionization with a VUV laser. The instrument uses novel ion optics to extract photoions from a large volume while maintaining high mass resolution. This approach is capable of yielding dramatically improved detection limits over more conventional methods such as MALDI and SIMS. In the case of the common peptide substance P, for example, a substantial improvement over the MALDI signal was observed using VUV photoionization with very little observed fragmentation of the molecule. Nucleosides and cisplatin were also measured with typically order of magnitude improvements in signal. These and other examples show clearly the benefits that can be obtained in high sensitivity mass spectrometry of biomolecules with the increasing availability of VUV laser sources

  7. Adding a dimension to the infrared spectra of interfaces: 2D SFG spectroscopy via mid-IR pulse shaping

    Science.gov (United States)

    Zanni, Martin

    2012-02-01

    Sum-frequency generation spectroscopy provides an infrared spectrum of interfaces and thus has widespread use in the materials and chemical sciences. In this presentation, I will present our recent work in developing a 2D pulse sequence to generate 2D SFG spectra of interfaces, in analogy to 2D infrared spectra used to measure bulk species. To develop this spectroscopy, we have utilized many of the tricks-of-the-trade developed in the 2D IR and 2D Vis communities in the last decade, including mid-IR pulse shaping. With mid-IR pulse shaping, the 2D pulse sequence is manipulated by computer programming in the desired frequency resolution, rotating frame, and signal pathway. We believe that 2D SFG will become an important tool in the interfacial sciences in an analogous way that 2D IR is now being used in many disciplines.

  8. FT-IR, FT-Raman and UV-visible spectra of potassium 3-furoyltrifluoroborate salt

    Science.gov (United States)

    Iramain, Maximiliano A.; Davies, Lilian; Brandán, Silvia Antonia

    2018-04-01

    The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV-Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV-visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the Ksbnd O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A'+ 13 A″ were completely assigned and their force constants are also reported.

  9. Strategy for Realizing High-Precision VUV Spectro-Polarimeter

    Science.gov (United States)

    Ishikawa, R.; Narukage, N.; Kubo, M.; Ishikawa, S.; Kano, R.; Tsuneta, S.

    2014-12-01

    Spectro-polarimetric observations in the vacuum ultraviolet (VUV) range are currently the only means to measure magnetic fields in the upper chromosphere and transition region of the solar atmosphere. The Chromospheric Lyman-Alpha Spectro-Polarimeter (CLASP) aims to measure linear polarization at the hydrogen Lyman- α line (121.6 nm). This measurement requires a polarization sensitivity better than 0.1 %, which is unprecedented in the VUV range. We here present a strategy with which to realize such high-precision spectro-polarimetry. This involves the optimization of instrument design, testing of optical components, extensive analyses of polarization errors, polarization calibration of the instrument, and calibration with onboard data. We expect that this strategy will aid the development of other advanced high-precision polarimeters in the UV as well as in other wavelength ranges.

  10. SPITZER IRS SPECTRA OF LUMINOUS 8 μm SOURCES IN THE LARGE MAGELLANIC CLOUD: TESTING COLOR-BASED CLASSIFICATIONS

    International Nuclear Information System (INIS)

    Buchanan, Catherine L.; Kastner, Joel H.; Hrivnak, Bruce J.; Sahai, Raghvendra

    2009-01-01

    We present archival Spitzer Infrared Spectrograph (IRS) spectra of 19 luminous 8 μm selected sources in the Large Magellanic Cloud (LMC). The object classes derived from these spectra and from an additional 24 spectra in the literature are compared with classifications based on Two Micron All Sky Survey (2MASS)/MSX (J, H, K, and 8 μm) colors in order to test the 'JHK8' (Kastner et al.) classification scheme. The IRS spectra confirm the classifications of 22 of the 31 sources that can be classified under the JHK8 system. The spectroscopic classification of 12 objects that were unclassifiable in the JHK8 scheme allow us to characterize regions of the color-color diagrams that previously lacked spectroscopic verification, enabling refinements to the JHK8 classification system. The results of these new classifications are consistent with previous results concerning the identification of the most infrared-luminous objects in the LMC. In particular, while the IRS spectra reveal several new examples of asymptotic giant branch (AGB) stars with O-rich envelopes, such objects are still far outnumbered by carbon stars (C-rich AGB stars). We show that Spitzer IRAC/MIPS color-color diagrams provide improved discrimination between red supergiants and oxygen-rich and carbon-rich AGB stars relative to those based on 2MASS/MSX colors. These diagrams will enable the most luminous IR sources in Local Group galaxies to be classified with high confidence based on their Spitzer colors. Such characterizations of stellar populations will continue to be possible during Spitzer's warm mission through the use of IRAC [3.6]-[4.5] and 2MASS colors.

  11. Testing the Dark Matter Scenario for PeV Neutrinos Observed in IceCube.

    Science.gov (United States)

    Murase, Kohta; Laha, Ranjan; Ando, Shin'ichiro; Ahlers, Markus

    2015-08-14

    Late time decay of very heavy dark matter is considered as one of the possible explanations for diffuse PeV neutrinos observed in IceCube. We consider implications of multimessenger constraints, and show that proposed models are marginally consistent with the diffuse γ-ray background data. Critical tests are possible by a detailed analysis and identification of the sub-TeV isotropic diffuse γ-ray data observed by Fermi and future observations of sub-PeV γ rays by observatories like HAWC or Tibet AS+MD. In addition, with several-year observations by next-generation telescopes such as IceCube-Gen2, muon neutrino searches for nearby dark matter halos such as the Virgo cluster should allow us to rule out or support the dark matter models, independently of γ-ray and anisotropy tests.

  12. User oriented end-station on VUV pump-probe magneto-optical ellipsometry at ELI beamlines

    Science.gov (United States)

    Espinoza, Shirly; Neuber, Gerd; Brooks, Christopher D.; Besner, Bastian; Hashemi, Maryam; Rübhausen, Michael; Andreasson, Jakob

    2017-11-01

    A state of the art ellipsometer for user operations is being implemented at ELI Beamlines in Prague, Czech Republic. It combines three of the most promising and exotic forms of ellipsometry: VUV, pump-probe and magneto-optical ellipsometry. This new ellipsometer covers a spectral operational range from the NIR up to the VUV, with high through-put between 1 and 40 eV. The ellipsometer also allows measurements of magneto-optical spectra with a 1 kHz switchable magnetic field of up to 1.5 T across the sample combining ellipsometry and Kerr spectroscopy measurements in an unprecedented spectral range. This form of generalized ellipsometry enables users to address diagonal and off-diagonal components of the dielectric tensor within one measurement. Pump-probe measurements enable users to study the dynamic behaviour of the dielectric tensor in order to resolve the time-domain phenomena in the femto to 100 ns range.

  13. Imaging with Mass Spectrometry: A SIMS and VUV-Photoionization Study of Ion-Sputtered Atoms and Clusters from GaAs and Au

    Energy Technology Data Exchange (ETDEWEB)

    Takahashi, Lynelle; Zhou, Jia; Wilson, Kevin R.; Leone, Stephen R.; Ahmed, Musahid

    2008-12-05

    A new mass spectrometry surface imaging method is presented in which ion-sputtered neutrals are postionized by wavelength-tunable vacuum ultraviolet (VUV) light from a synchrotron source. Mass spectra and signal counts of the photoionized neutrals from GaAs (100) and Au are compared to those of the secondary ions. While clusters larger than dimers are more efficiently detected as secondary ions, certain species, such as As2, Au and Au2, are more efficiently detected through the neutral channel. Continuously tuning the photon wavelength allows photoionization efficiency (PIE) curves to be obtained for sputtered Asm (m=1,2) and Aun (n=1-4). From the observed ionization thresholds, sputtered neutral As and Au show no clear evidence of electronic excitation, while neutral clusters have photoionization onsets shifted to lower energies by ~;;0.3 eV. These shifts are attributed to unresolved vibrational and rotational excitations. High-spatial resolution chemical imaging with synchrotron VUV postionization is demonstrated at two different photon energies using a copper TEM grid embedded in indium. The resulting images are used to illustrate the use of tunable VUV light for verifying mass peak assignments by exploiting the unique wavelength-dependent PIE of each sputtered neutral species. This capability is valuable for identifying compounds when imaging chemically complex systems with mass spectrometry-based techniques.

  14. Mid-IR Spectra of Refractory Minerals Relevant to Comets

    Science.gov (United States)

    Jauhari, Shekeab

    2008-09-01

    On 4 July 2005 the Spitzer Space Telescope obtained mid-IR ( 5-40 µm) spectra of the ejecta from the hypervelocity impact of the Deep Impact projectile with comet 9P/Tempel 1. Spectral modeling demonstrates that there are abundant minerals present in the ejecta including Ca/Fe/Mg-rich silicates, carbonates, phyllosilicates, water ice, amorphous carbon, and sulfides [1]. However, precise mineralogical identifications are hampered by the lack of comprehensive 5 - 40 µm spectral measurements of the emissivity for a broad compositional range of these materials. Here, we present our initial results for 2 - 50 µm transmission spectra and absorption constants for materials relevant to comets, including pyrrhotite, pyrite, and several phyllosilicate (clay) minerals. Measuring the transmission of materials over the full spectral range sensitive by Spitzer requires grinding the minerals into submicron powders and then mixing them with KBr (for the 1-25 um region) and polyethylene (16-50 um region) to form pellets. Transmission measurements of sub-micron sulfides are particularly difficult to obtain because the minerals oxidize rapidly upon grinding and subsequent handling unless special care is taken. A detailed description of our sample preparation and measurement technique will be provided to assist other researchers in their attempts to acquire similar spectra. References: [1] Lisse, C.M. et al., Science 313, 635 - 640 (2006)

  15. Effect of second-sphere cation nature on the character of IR spectra of molybdeum(4, 5) cyanide complexes

    International Nuclear Information System (INIS)

    Zubritskaya, D.I.; Semenishin, D.I.; Vretsena, N.B.; Chernyak, B.I.

    1989-01-01

    The effect of nature of second-sphere cations on IR spectra of molybdeum (4, 5) cyanide complexes is studied. It is found that the increase in the first ionization potential (radius decrease) brings about the increase in the frequency of valent variations ν (CN). This proves the possibility of formation of bridge bonds Mo-CN-M in the compounds (M-alkali, alkaline earth or rare earth metal, Cs, Y). The conclusion is made on a considerable effect of the nature of second-sphere cations and oxidation degree of complexing agent atoms on the nature of IR spectra of octacyanomolybdates (4, 5)

  16. High-resolution TNG spectra of T Tauri stars. Near-IR GIANO observations of the young variables XZ Tauri and DR Tauri

    Science.gov (United States)

    Antoniucci, S.; Nisini, B.; Biazzo, K.; Giannini, T.; Lorenzetti, D.; Sanna, N.; Harutyunyan, A.; Origlia, L.; Oliva, E.

    2017-10-01

    Aims: We aim to characterise the star-disk interaction region in T Tauri stars that show photometric and spectroscopic variability. Methods: We used the GIANO instrument at the Telescopio Nazionale Galileo to obtain near-infrared high-resolution spectra (R 50 000) of XZ Tau and DR Tau, which are two actively accreting T Tauri stars classified as EXors. Equivalent widths and profiles of the observed features are used to derive information on the properties of the inner disk, the accretion columns, and the winds. Results: Both sources display composite H I line profiles, where contributions from both accreting gas and high-velocity winds can be recognised. These lines are progressively more symmetric and narrower with increasing upper energy which may be interpreted in terms of two components with different decrements or imputed to self-absorption effects. XZ Tau is observed in a relatively high state of activity with respect to literature observations. The variation of the He I 1.08 μm line blue-shifted absorption, in particular, suggests that the inner wind has undergone a dramatic change in its velocity structure, connected with a recent accretion event. DR Tau has a more stable wind as its He I 1.08 μm absorption does not show variations with time in spite of strong variability of the emission component. The IR veiling in the two sources can be interpreted as due to blackbody emission at temperatures of 1600 K and 2300 K for XZ Tau and DR Tau, respectively, with emitting areas 30 times larger than the central star. While for XZ Tau these conditions are consistent with emission from the inner rim of the dusty disk, the fairly high temperature inferred for DR Tau might suggest that its veiling originates from a thick gaseous disk located within the dust sublimation radius. Strong and broad metallic lines, mainly from C I and Fe I, are detected in XZ Tau, similar to those observed in other EXor sources during burst phases. At variance, DR Tau shows weaker and

  17. Effect of low-temperature argon matrices on IR spectra and structure of flexible N-acetylglycine molecules

    International Nuclear Information System (INIS)

    Stepan'yan, S.G.; Ivanov, A.Yu.; Adamowicz, L.

    2016-01-01

    The influence of the matrix environment on structure and IR spectra of the N-acetylglycine conformers was studied. Based on the FTIR spectra of N-acetyl-glycine isolated in low temperature argon matrices we determined its conformational composition. The spectra bands of main and two minor conformers of N-acetylglycine were identified in the FTIR spectra. The structure of the observed conformers was stabilized by different intramolecular hydrogen bonds. The Gibbs free energies of the conformers (CCSD(T)/CBS method) were performed and population of the con-formers at 360 K were determined. They were 85.3% for the main conformer and 9.6 and 5.1% for the mi-nor N-acetylglycine conformers. We also determined size and shape of the cavities which were formed by embedding of the N-acetylglycine conformers in argon matrices during deposition. It was found that for the planar main conformer the most energetically preferred cavity was formed by substituting of 7 argon atoms. At the same time, bulky minor conformers were embedded in a cavity formed by substituting of 8 argon atoms. Complexation energies as well as the deformation energies of the argon crystal and conformers of N-acetylglycine were calculated. Also we determined values of the matrix shifts of vibrational frequencies of N-acetylglycine conformers.

  18. An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone

    Directory of Open Access Journals (Sweden)

    Tibebe Lemma

    2017-12-01

    Full Text Available We have studied the Fourier Transform Infrared (FT-IR and the Fourier transform Raman (FT-Raman spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT with a B3LYP/6-31G (d, p level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra.

  19. Electron microscopy observations of helium bubble-void transition effects in nimonic PE16 alloys

    International Nuclear Information System (INIS)

    Mazey, D.J.; Nelson, R.S.

    1980-01-01

    High-nickel alloys based on the Nimonic PE16 composition have been injected at temperatures of 525 0 C and 625 0 C with 1000 ppm helium to produce a high gas-bubble concentration and subsequently irradiated with 36 MeV nickel ions. Extensive heterogeneous nucleation of bubbles is observed on faulted interstitial loops and dislocations. Evidence is found in standard PE16 alloy for bimodal bubble plus void distributions which persist during nickel-ion irradiation to 30 and 60 dpa at 625 0 C and result in a low void volume swelling of approximately 1%. The observations can be correlated with the critical bubble/void transition radius which is calculated from theory to be approximately 4.4 nm. Pre-injection of helium into a 'matrix' PE16 (low Si, Ti and Al) alloy produced an initial bubble population whose average size was above the calculated transition radius such that all bubbles eventually grew as voids during subsequent nickel-ion irradiation up to 60 dpa at 625 0 C where the void volume swelling reached approximately 12%. The observations are discussed briefly and related to theoretical predictions of the bubble/void transition radius. (author)

  20. SHORT COMMUNICATION: Status of Physical Fitness Index (PFI % and Anthropometric Parameters in Residential School Children Compared to Nonresidential School Children

    Directory of Open Access Journals (Sweden)

    Jyoti P Khodnapur

    2012-07-01

    Full Text Available Background: Physical fitness is the prime criterion for survival, to achieve any goal and to lead a healthy life. Effect of exercise to have a good physical fitness is well known since ancient Vedas. Physical fitness can be recorded by cardiopulmonary efficiency test like Physical Fitness Index (PFI % which is a powerful indicator of cardiopulmonary efficiency. Regular exercise increases PFI by increasing oxygen consumption. Residential school children are exposed to regular exercise and nutritious food under the guidance. Aims and Objectives: Our study is aimed to compare the physical fitness index status and anthropometric parameters in Residential Sainik (n=100 school children compared to Non-Residential (n=100 school children (aged between 12-16 years of Bijapur. Material and Methods: PFI was measured by Harvard Step Test [1]. TheAnthropometrical parameters like Height (cms, Weight (Kg, Body Surface Area (BSA in sq.mts, Body Mass Index (BMI in Kg/m2, Mid Arm Circumference (cms, Chest Circumference (cms and Abdominal Circumference (cms were recorded. Results: Mean score of PFI(%, Height(cms, Weight(Kg, BSA(sq.mts, BMI(Kg/m2, Mid Arm Circumference(cms, Chest Circumference (cms and Abdominal Circumference (cms were significantly higher (p=0.000 in Residential school children compared to Non Residential school children. In conclusion regular exercise and nutritious diet under the guidance increases the physical fitness and growth in growing children.

  1. Reactions of laser-ablated Co, Rh, and Ir with CO: Infrared spectra and density functional calculations of the metal carbonyl molecules, cations and anions in solid neon

    International Nuclear Information System (INIS)

    Zhou, M.; Andrews, L.

    1999-01-01

    Laser ablation produces metal atoms, cations, and electrons for reaction with CO during condensation in excess neon at 4 K. Infrared spectra are observed for the metal carbonyls, cations, and anions, which are identified from isotopic shifts ( 13 CO, C 18 O) and splittings using mixed isotopic precursors. Density functional calculations with pseudopotentials for Rh and Ir predict the observed carbonyl stretching frequencies within 1--2%. This characterization of the simple RhCO + , RhCO, and RhCO - (and Ir) species over a 350 cm -1 range provides a scale for comparison of larger catalytically active Rh and Ir carbonyl complexes in solution and on surfaces to estimate charge on the metal center. This work provides the first spectroscopic characterization of Rh and Ir carbonyl cations and anions except for the stable tetracarbonyl anions in solution

  2. VUV Processing of Polymers: Surface Modification and Deposition of Organic Thin Films

    International Nuclear Information System (INIS)

    Wertheimer, M.R.

    2006-01-01

    Materials processing based on the use of vacuum-ultraviolet (VUV) radiation has evolved from the status of 'laboratory curiosum' to that of technological reality, thanks to the availability of commercial light sources, first lasers but more recently VUV-lamps. We begin with a brief survey of application areas, still mostly 'high-tech' on account of the relatively elevated cost of the light sources. In this laboratory, we use a series of commercial VUV lamps (based on radio-frequency discharges in ampoules that are sealed with VUV-transparent MgF 2 ) that cover a broad spectral range, 120 nm 3 ) gas. This allowed us to achieve maximum bound N concentrations, [N] ∼ 25 at%, comparable to values achieved by plasma-induced nitriding. More recently, we have investigated the deposition of polymer-like ( V UV-polymer ) coatings by VUV-induced gas-phase photo-chemistry of ammonia-hydrocarbon mixtures, both gases that strongly absorb VUV photons. We use the same cylindrical high-vacuum reactor, with a VUV lamp and a VUV-sensitive photodiode detector at opposite ends; after measuring radiation intensity, the latter is replaced by a substrate holder, the frontal distance of which (with respect to the lamp) can be adjusted. For 'VUV-polymerization' experiments we have used two resonant lamps (low-pressure Kr and Xe), having 'monochromatic' emissions at λ 123.6 nm and 147.0 nm, respectively. The ammonia-hydrocarbon feed gas mixtures are characterised by their flow rate ratio, R ≡ NH 3 /C x H y , where C x H y designates methane (CH 4 ) or ethylene (C 2 H 4 ), the two 'monomers' investigated so far. Thin 'VUV-polymer' deposits were collected on MgF 2 or Si wafers placed on the substrate holder, and they were examined by a variety of physico-chemical techniques; for example, chemical structure and composition were characterized by X-ray photoelectron spectroscopy (XPS); layer thickness and refractive index, n, were determined by UV-VIS spectro-ellipsometry, and

  3. Manifestation of Crystal Lattice Distortions in the IR Reflection Spectra of Abrasion-Treated ZnSe Ceramics

    Science.gov (United States)

    Sitnikova, V. E.; Dunaev, A. A.; Mamalimov, R. I.; Pakhomov, P. M.; Khizhnyak, S. D.; Chmel, A. E.

    2017-07-01

    The Fourier IR reflection spectra of ZnSe ceramics prepared by hot pressing (HP), physical vapor deposition (PVD), and PVD combined with hot isostatic pressing (HIP) are presented. The optical constants of polished and dry-ground specimens were used for comparison. The grinding treatment simulated the erosion of the outer surface of optical elements made of zinc selenide under the influence of solid dust particles and deposits. In the polished specimens residual stresses showed up in the IR reflection spectra of the ZnSePVD and ZnSeHIP ceramics, which had well-defined orientation of grains, but were not present in the spectra of the ZnSeHIP ceramics as a result of mutual compensation of the stresses in the randomly oriented grains of the material. The stresses, which appeared as a shift of the absorption bands calculated by the Kramers-Kronig method, increased significantly after abrasive treatment of the specimens. For all the treated ceramics the intensity of the absorption bands resulting from the anharmonicity of the vibrations in the distorted crystal lattice increased by several times. The last effect also depends on the production prehistory of the ceramics.

  4. Hydrogenated fullerenes in space: FT-IR spectra analysis

    Energy Technology Data Exchange (ETDEWEB)

    El-Barbary, A. A. [Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt Physics Department, Faculty of Science, Jazan University, Jazan (Saudi Arabia)

    2016-06-10

    Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C{sub 20} and C{sub 60} fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H{sub 2} molecule at peak around 4440 cm{sup −1}. However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

  5. Hydrogenated fullerenes in space: FT-IR spectra analysis

    International Nuclear Information System (INIS)

    El-Barbary, A. A.

    2016-01-01

    Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C 20 and C 60 fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H 2 molecule at peak around 4440 cm −1 . However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

  6. Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations.

    Science.gov (United States)

    Ramalingam, S; Jayaprakash, A; Mohan, S; Karabacak, M

    2011-11-01

    FT-IR and FT-Raman (4000-100 cm(-1)) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational frequencies obtained by HF and DFT (LSDA/B3LYP/B3PW91) at 6-31G(d,p) and 6-311G(d,p) basis sets. The results of the calculations have been used to simulate IR and Raman spectra for the molecule that showed good agreement with the observed spectra. The potential energy distribution (PED) corresponding to each of the observed frequencies are calculated which confirms the reliability and precision of the assignment and analysis of the vibrational fundamentals modes. The oscillation of vibrational frequencies of butadiene due to the couple of methyl group is also discussed. A study on the electronic properties such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties of the title compound at different temperatures reveal the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H). Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.

  7. Luminescent properties of (Y,Gd)BO3:Bi3+,RE3+ (RE=Eu, Tb) phosphor under VUV/UV excitation

    International Nuclear Information System (INIS)

    Zeng Xiaoqing; Im, Seoung-Jae; Jang, Sang-Hun; Kim, Young-Mo; Park, Hyoung-Bin; Son, Seung-Hyun; Hatanaka, Hidekazu; Kim, Gi-Young; Kim, Seul-Gi

    2006-01-01

    Bi 3+ - and RE 3+ -co-doped (Y,Gd)BO 3 phosphors were prepared and their luminescent properties under vacuum ultraviolet (VUV)/UV excitation were investigated. Strong red emission for (Y,Gd)BO 3 :Bi 3+ ,Eu 3+ and strong green emission for (Y,Gd)BO 3 :Bi 3+ ,Tb 3+ are observed under VUV excitation from 147 to 200 nm with a much broader excitation region than that of single Eu 3+ -doped or Tb 3+ -doped (Y,Gd)BO 3 phosphor. Strong emissions are also observed under UV excitation around 265 nm where as nearly no luminescence is observed for single Eu 3+ -doped or Tb 3+ -doped (Y,Gd)BO 3 . The luminescence enhancement of Bi 3+ - and RE 3+ -co-doped (Y,Gd)BO 3 phosphors is due to energy transfer from Bi 3+ ion to Eu 3+ or Tb 3+ ion not only in the VUV region but also in the UV region. Besides, host sensitization competition between Bi 3+ and Eu 3+ or Tb 3+ is also observed. The investigated phosphors may be preferable for devices with a VUV light 147-200 nm as an excitation source such as PDP or mercury-free fluorescent lamp

  8. A new instrument of VUV laser desorption/ionization mass spectrometry imaging with micrometer spatial resolution and low level of molecular fragmentation.

    Science.gov (United States)

    Wang, Jia; Liu, Feng; Mo, Yuxiang; Wang, Zhaoying; Zhang, Sichun; Zhang, Xinrong

    2017-11-01

    Mass spectrometry imaging (MSI) has important applications in material research, biology, and medicine. The MSI method based on UV laser desorption/ionization (UVLDI) can obtain images of intact samples, but has a high level of molecular fragmentation. In this work, we report a new MSI instrument that uses a VUV laser (125.3 nm) as a desorption/ionization source to exploit its advantages of high single photon energy and small focus size. The new instrument was tested by the mass spectra of Nile red and FGB (Fibrinogen beta chain) samples and mass spectrometric images of a fly brain section. For the tested samples, the VUVDI method offers lower levels of molecular fragmentations and higher sensitivities than those of the UVLDI method and second ion mass spectrometry imaging method using a Bi 3 + beam. The ablation crater produced by the focused VUV laser on a quartz plate has an area of 10 μm 2 . The VUV laser is prepared based on the four-wave mixing method using three collimated laser beams and a heated Hg cell.

  9. A new instrument of VUV laser desorption/ionization mass spectrometry imaging with micrometer spatial resolution and low level of molecular fragmentation

    Science.gov (United States)

    Wang, Jia; Liu, Feng; Mo, Yuxiang; Wang, Zhaoying; Zhang, Sichun; Zhang, Xinrong

    2017-11-01

    Mass spectrometry imaging (MSI) has important applications in material research, biology, and medicine. The MSI method based on UV laser desorption/ionization (UVLDI) can obtain images of intact samples, but has a high level of molecular fragmentation. In this work, we report a new MSI instrument that uses a VUV laser (125.3 nm) as a desorption/ionization source to exploit its advantages of high single photon energy and small focus size. The new instrument was tested by the mass spectra of Nile red and FGB (Fibrinogen beta chain) samples and mass spectrometric images of a fly brain section. For the tested samples, the VUVDI method offers lower levels of molecular fragmentations and higher sensitivities than those of the UVLDI method and second ion mass spectrometry imaging method using a Bi3+ beam. The ablation crater produced by the focused VUV laser on a quartz plate has an area of 10 μm2. The VUV laser is prepared based on the four-wave mixing method using three collimated laser beams and a heated Hg cell.

  10. DFT study of IR and Raman spectra of phosphotrihydrazone dendrimer with terminal phenolic groups

    Science.gov (United States)

    Furer, V. L.; Vandyukov, A. E.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

    2017-09-01

    FT Raman and infrared spectra of phosphotrihydrazone (S)P[N(CH3)Ndbnd CHsbnd C6H4sbnd OH]3 (G0) were recorded. This compound is a zero generation phosphorus dendrimer with terminal phenolic groups. Optimal geometry and vibrational frequencies were calculated for G0 using the density functional theory (DFT). The molecule studied has C3 symmetry. In the molecule G0, each sbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd P arm is flat. Optimized geometric parameters correspond to experimental data. The core of the dendrimer manifests itself as a band at 647 cm-1 in the Raman spectrum of G0 related to Pdbnd S stretching. Phenolic end functions exhibit a well-defined band at 3374 cm-1 in the experimental IR spectrum of G0. The observed frequency of the OH stretching vibrations of the phenolic groups is lower than the theoretical value due to the intermolecular Osbnd H⋯O hydrogen bond. This hydrogen bond is also responsible for the higher intensity of this band in the experimental IR spectrum compared with the theoretical value. DFT calculations suggest full assignment of normal modes. Global and local descriptors characterize the reactivity of the core and end groups.

  11. VizieR Online Data Catalog: IR-bright MSX sources in the SMC with Spitzer/IRS (Kraemer+, 2017)

    Science.gov (United States)

    Kraemer, K. E.; Sloan, G. C.; Wood, P. R.; Jones, O. C.; Egan, M. P.

    2017-07-01

    Our original set of infrared spectra of MSX SMC sources was obtained in Spitzer Cycle 1 (Program ID 3277, P.I. M. Egan). This program included 35 targets from the MSX SMC catalog. 24 targets were discussed in previous papers; this paper examines the remaining 11 sources in the sample. We also selected 4 objects in the MSX SMC catalog with similar photometric characteristics in an effort to uncover additional sources with crystalline dust. We observed these targets in Spitzer Cycle 3 (Program ID 30355, P.I. J. Houck). See tables 1 and 2 for observation data and basic properties of the targets. Table 3 lists 20 additional MSX SMC sources that were observed by other Spitzer IRS programs. Overall, 59 MSX SMC sources were observed with the IRS. The spectra were observed using the low-resolution modules of the IRS, Short-Low (SL) and Long-Low (LL), which provided spectra in the 5-14 and 14-37um ranges, respectively, at a resolution between ~60 and 120. For 10 evolved stars with oxygen-rich dust in our Cycle 1 program, we obtained spectra from 0.45 to 1.03um with the Double-Beam Spectrograph at the 2.3m telescope of the Australian National University at Siding Spring Observatory. A 0.45-0.89um spectrum for one of the stars in program 30355 was also observed. These spectra have a resolution of 10Å. Tables 5-7: catalog based on the 243 sources detected in the MSX survey of the SMC, updated with positions and photometry from more recent space-based missions and ground-based surveys. See the Appendix section for more details. The SMC catalog from MSX consists of the 243 sources in the main MSX catalog (Egan+ 2003, see V/114) that lie within the region 7°

  12. DFT study of structure, IR and Raman spectra of the fluorescent "Janus" dendron built from cyclotriphosphazene core

    Science.gov (United States)

    Furer, V. L.; Vandyukova, I. I.; Vandyukov, A. E.; Fuchs, S.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

    2011-11-01

    The FTIR and FT-Raman spectra of the zero generation dendron, possessing five fluorescent dansyl terminal groups, cyclotriphosphazene core, and one carbamate function G0v were studied. The structural optimization and normal mode analysis were performed for G0v dendron on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that dendron molecule G0v has a concave lens structure with slightly non-planar cyclotriphosphazene core. The experimental IR and Raman spectra of G0v dendron were interpreted by means of potential energy distributions. Relying on DFT calculations a complete vibrational assignment is proposed. The frequency of ν(N-H) band in the IR spectrum reveal the presence of H-bonds in the G0v dendron.

  13. Design of ITER divertor VUV spectrometer and prototype test at KSTAR tokamak

    Science.gov (United States)

    Seon, Changrae; Hong, Joohwan; Song, Inwoo; Jang, Juhyeok; Lee, Hyeonyong; An, Younghwa; Kim, Bosung; Jeon, Taemin; Park, Jaesun; Choe, Wonho; Lee, Hyeongon; Pak, Sunil; Cheon, MunSeong; Choi, Jihyeon; Kim, Hyeonseok; Biel, Wolfgang; Bernascolle, Philippe; Barnsley, Robin; O'Mullane, Martin

    2017-12-01

    Design and development of the ITER divertor VUV spectrometer have been performed from the year 1998, and it is planned to be installed in the year 2027. Currently, the design of the ITER divertor VUV spectrometer is in the phase of detail design. It is optimized for monitoring of chord-integrated VUV signals from divertor plasmas, chosen to contain representative lines emission from the tungsten as the divertor material, and other impurities. Impurity emission from overall divertor plasmas is collimated through the relay optics onto the entrance slit of a VUV spectrometer with working wavelength range of 14.6-32 nm. To validate the design of the ITER divertor VUV spectrometer, two sets of VUV spectrometers have been developed and tested at KSTAR tokamak. One set of spectrometer without the field mirror employs a survey spectrometer with the wavelength ranging from 14.6 nm to 32 nm, and it provides the same optical specification as the spectrometer part of the ITER divertor VUV spectrometer system. The other spectrometer with the wavelength range of 5-25 nm consists of a commercial spectrometer with a concave grating, and the relay mirrors with the same geometry as the relay mirrors of the ITER divertor VUV spectrometer. From test of these prototypes, alignment method using backward laser illumination could be verified. To validate the feasibility of tungsten emission measurement, furthermore, the tungsten powder was injected in KSTAR plasmas, and the preliminary result could be obtained successfully with regard to the evaluation of photon throughput. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

  14. IR spectra and properties of solid acetone, an interstellar and cometary molecule

    Science.gov (United States)

    Hudson, Reggie L.; Gerakines, Perry A.; Ferrante, Robert F.

    2018-03-01

    Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of 13C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73% error in previous work is identified and corrected.

  15. Update on VUV and soft X-ray facilities at SSRL

    International Nuclear Information System (INIS)

    Waldhauer, A.

    1988-01-01

    The number of experimental stations at SSRL devoted to the VUV and soft X-ray region is increasing rapidly. In 1986 there were five VUV/soft X-ray beam lines in regular operation. These consisted of two grasshopper lines, a Seya-Namioka line, a white light lithography line, and the UHV double crystal line, Jumbo. By 1988 ten beam lines, including two with insertion devices, covering the spectral range 5-4000 eV in five overlapping ranges will be operational. With the addition of these new stations, SSRL will have increased dramatically its facilities for performing VUV and soft X-ray research. (orig.)

  16. Evolution of organic aerosol mass spectra upon heating: implications for OA phase and partitioning behavior

    Energy Technology Data Exchange (ETDEWEB)

    UC Davis; Cappa, Christopher D.; Wilson, Kevin R.

    2010-10-28

    Vacuum Ultraviolet (VUV) photoionization mass spectrometry has been used to measure the evolution of chemical composition for two distinct organic aerosol types as they are passed through a thermodenuder at different temperatures. The two organic aerosol types considered are primary lubricating oil (LO) aerosol and secondary aerosol from the alpha-pinene + O3 reaction (alphaP). The evolution of the VUV mass spectra for the two aerosol types with temperature are observed to differ dramatically. For LO particles, the spectra exhibit distinct changes with temperature in which the lower m/z peaks, corresponding to compounds with higher vapor pressures, disappear more rapidly than the high m/z peaks. In contrast, the alphaP aerosol spectrum is essentially unchanged by temperature even though the particles experience significant mass loss due to evaporation. The variations in the LO spectra are found to be quantitatively in agreement with expectations from absorptive partitioning theory whereas the alphaP spectra suggest that the evaporation of alphaP derived aerosol appears to not be governed by partitioning theory. We postulate that this difference arises from the alphaP particles existing as in a glassy state instead of having the expected liquid-like behavior. To reconcile these observations with decades of aerosol growth measurements, which indicate that OA formation is described by equilibrium partitioning, we present a conceptual model wherein the secondary OA is formed and then rapidly converted from an absorbing form to a non-absorbing form. The results suggest that although OA growth may be describable by equilibrium partitioning theory, the properties of organic aerosol once formed may differ significantly from the properties determined in the equilibrium framework.

  17. Photodissociation and photoionization of organosulfur radicals

    International Nuclear Information System (INIS)

    Hsu, Chia-Wei.

    1994-01-01

    The dynamics of S( 3 P 2,1,0 , 1 D 2 ) production from the 193 nm photodissociation of CH 3 SCH 3 , H 2 S and CH 3 SH have been studied using 2 + 1 resonance-enhanced multiphoton ionization (REMPI) techniques. The 193 nm photodissociation cross sections for the formation of S from CH 3 S and HS initially prepared in the photodissociation of CH 3 SCH 3 and H 2 S are estimated to be 1 x 10 -18 and 1.1 x 10 -18 cm 2 , respectively. The dominant product from CH 3 S is S( 1 D), while that from SH is S( 3 P). Possible potential energy surfaces involved in the 193 nm photodissociation of CH 3 S(X) and SH(X) have been also examined. Threshold photoelectron (PE) spectra for SH and CH 3 S formed in the ultraviolet photodissociation of H 2 S and CH 3 SH, respectively, have been measured using the nonresonant two-photon pulsed field ionization (N2P-PFI) technique. The rotationally resolved N2P-PFI-PE spectrum obtained for SH indicates that photoionization dynamics favors the rotational angular momentum change ΔN 2 product 3,2 ) and CH 3 S(X 2 E 3/2 ) are determined to be 84,057.5 ± 3 cm -1 and 74,726 ± 8 cm -1 respectively. The spin-orbit splittings for SH(X 2 product 3/2,1/2 ) and CH 3 S(X 2 E 3/2,1/2 ) are found to be 377 ± 2 and 257 ± 5 cm -1 , respectively, in agreement with previous measurements. The C-S stretching frequency for CH 3 S + (X 3 A 2 ) is 733 ± 5 cm -1 . This study illustrates that the PFI-PE detection method can be a sensitive probe for the nascent internal energy distribution of photoproducts

  18. Absolutely calibrated vacuum ultraviolet spectra in the 150-250-nm range from plasmas generated by the NIKE KrF laser

    International Nuclear Information System (INIS)

    Seely, J.F.; Feldman, Uri; Holland, G.E.; Weaver, J.L.; Mostovych, A.N.; Obenschain, S.P.; Schmitt, A.J.; Lehmberg, R.; Kjornarattanawanich, Benjawan; Back, C.A.

    2005-01-01

    High-resolution vacuum ultraviolet (VUV) spectra were recorded from plasmas generated by the NIKE KrF laser for the purpose of observing emission from the two-plasmon decay instability (TPDI) at 2/3 the NIKE wavelength (165 nm). The targets were irradiated by up to 43 overlapping beams with intensity up to ≅10 14 W/cm 2 and with beam smoothing by induced spatial incoherence (ISI). The targets consisted of planar foils of CH, BN, Al, Si, S, Ti, Pd, and Au. Titanium-doped silica aerogels in Pyrex cylinders were also irradiated. The spectra of the target elements were observed from charge states ranging from the neutral atoms to five times ionized. The spectrometer was absolutely calibrated using synchrotron radiation, and absolute VUV plasma emission intensities were determined. Emission from the TPDI at 165-nm wavelength was not observed from any of the irradiated targets. An upper bound on the possible TPDI emission was less than 4x10 -8 the incident NIKE laser energy. The NIKE laser radiation backscattered from the silica aerogel targets at 248 nm was typically 6x10 -6 the incident NIKE laser energy, and the spectral broadening corresponded to the 1-THz bandwidth of the ISI smoothing. The spectra from the moderately charged plasma ions (up to five times ionized), spectral linewidths, absolute continuum emission level, and slope of the continuum were consistent with plasma temperatures in the 100-300-eV range

  19. Investigations of the interactions of peimine and peiminine with human serum albumin by spectroscopic methods and docking studies

    International Nuclear Information System (INIS)

    Xiao, Dan; Zhang, Lili; Wang, Qing; Lin, Xia; Sun, Jinyu; Li, Hui

    2014-01-01

    The primary objective of this study is to evaluate the interactions of human serum albumin (HSA) with peimine (PE) and peiminine (PEN) in physiological conditions by fluorescence spectroscopy, Fourier transform infrared (FT-IR) spectroscopy, circular dichroism (CD) spectroscopy, Raman spectroscopy, and molecular modeling. PE and PEN were isolated from Bulbus Fritillariae thunbergii miq. The binding constants K a and the number of binding sites n were calculated at different temperatures. Enthalpy change (ΔH), entropy change (ΔS), and Gibbs free energy change (ΔG) were also determined. The results suggested that quenching of HSA fluorescence by PE and PEN is a static process. Three-dimensional fluorescence, FT-IR, CD, and Raman spectra showed that the binding of PE and PEN to HSA can induce conformational changes in the latter. Moreover, important differences in binding ability were observed between PE and PEN, and PE showed stronger binding affinity to HSA than PEN. -- Highlights: • This paper provides the whole separation and purification process of peimine and peiminine and their detailed structure information. • A comparative study between peimine and peiminine shows the difference of their structure affects their binding ability to HSA. • FT-IR, three-dimensional fluorescence, CD and Raman spectra were used to explain the conformational changes of HSA reasonably. • Time-resolved fluorescence was used to distinguish the quenching mechanisms

  20. Investigations of the interactions of peimine and peiminine with human serum albumin by spectroscopic methods and docking studies

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, Dan; Zhang, Lili; Wang, Qing; Lin, Xia; Sun, Jinyu; Li, Hui, E-mail: lihuilab@sina.com

    2014-02-15

    The primary objective of this study is to evaluate the interactions of human serum albumin (HSA) with peimine (PE) and peiminine (PEN) in physiological conditions by fluorescence spectroscopy, Fourier transform infrared (FT-IR) spectroscopy, circular dichroism (CD) spectroscopy, Raman spectroscopy, and molecular modeling. PE and PEN were isolated from Bulbus Fritillariae thunbergii miq. The binding constants K{sub a} and the number of binding sites n were calculated at different temperatures. Enthalpy change (ΔH), entropy change (ΔS), and Gibbs free energy change (ΔG) were also determined. The results suggested that quenching of HSA fluorescence by PE and PEN is a static process. Three-dimensional fluorescence, FT-IR, CD, and Raman spectra showed that the binding of PE and PEN to HSA can induce conformational changes in the latter. Moreover, important differences in binding ability were observed between PE and PEN, and PE showed stronger binding affinity to HSA than PEN. -- Highlights: • This paper provides the whole separation and purification process of peimine and peiminine and their detailed structure information. • A comparative study between peimine and peiminine shows the difference of their structure affects their binding ability to HSA. • FT-IR, three-dimensional fluorescence, CD and Raman spectra were used to explain the conformational changes of HSA reasonably. • Time-resolved fluorescence was used to distinguish the quenching mechanisms.

  1. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions

    Czech Academy of Sciences Publication Activity Database

    Daněček, Petr; Kapitán, Josef; Baumruk, V.; Bednárová, Lucie; Kopecký, V.; Bouř, Petr

    2007-01-01

    Roč. 126, č. 22 (2007), s. 224513-1 ISSN 0021-9606 R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702 Institutional research plan: CEZ:AV0Z40550506 Keywords : IR * Raman * ROA spectra * Anharmonic effects Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.044, year: 2007

  2. Effect of source encapsulation on the energy spectra of sup 192 Ir and sup 137 Cs seed sources

    Energy Technology Data Exchange (ETDEWEB)

    Thomason, C [Wisconsin Univ., Madison, WI (USA). Dept. of Medical Physics; Mackie, T R [Wisconsin Univ., Madison, WI (USA). Dept. of Medical Physics Wisconsin Univ., Madison, WI (USA). Dept. of Human Oncology; Lindstrom, M J [Wisconsin Univ., Madison, WI (USA). Biostatistics Center

    1991-04-01

    The effect of source encapsulation on the energy spectra of {sup 192}Ir and {sup 137}Cs seed sources, both with stainless steel and with platinum encapsulation, was determined from results of Monte Carlo simulation. The fractional scatter dose around these sources has also been determined from Monte Carlo simulation. The platinum-encapsulated {sup 192}Ir source exhibited greater attenuation of the primary spectrum, as expected, and, consistent with this greater attenuation, exhibited more scattered radiation. Significantly less scatter was seen with the {sup 137}Cs source than with either {sup 192}Ir source, as is consistent with the higher-energy photons from {sup 137}Cs. (author).

  3. OBSERVATIONAL SEARCH FOR PeV-EeV TAU NEUTRINO FROM GRB081203A

    International Nuclear Information System (INIS)

    Aita, Y.; Aoki, T.; Asaoka, Y.; Chonan, T.; Jobashi, M.; Masuda, M.; Morimoto, Y.; Noda, K.; Sasaki, M.; Asoh, J.; Ishikawa, N.; Ogawa, S.; Learned, J. G.; Matsuno, S.; Olsen, S.; Binder, P.-M.; Hamilton, J.; Sugiyama, N.; Watanabe, Y.

    2011-01-01

    We report the first observational search for tau neutrinos (ν τ ) from gamma-ray bursts (GRBs) using one of the Ashra light collectors. The Earth-skimming ν τ technique of imaging Cherenkov τ showers was applied as a detection method. We set stringent upper limits on the ν τ fluence in PeV-EeV region for 3780 s (between 2.83 and 1.78 hr before) and another 3780 s (between 21.2 and 22.2 hr after) surrounding GRB081203A triggered by the Swift satellite. This first search for PeV-EeV ν τ complements other experiments in energy range and methodology, and suggests the prologue of 'multi-particle astronomy' with a precise determination of time and location.

  4. FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

    Science.gov (United States)

    Karabacak, Mehmet; Cinar, Mehmet

    2012-02-01

    In this work, the molecular conformation, vibrational and electronic transition analysis of 2-amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra were recorded in the regions of 400-4000 cm(-1) and 50-4000 cm(-1), respectively. There are four conformers, C1, C2, C3 and C4 for this molecule. The geometrical parameters, energies and wavenumbers have been obtained for all four conformers. The computational results diagnose the most stable conformer of 2A5BrBA as the C1 form. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. The UV spectra of investigated compound were recorded in the region of 200-400 nm for ethanol and water solutions. The electronic properties were evaluated with help of time-dependent DFT (TD-DFT) theoretically and results were compared with experimental observations. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. The observed and the calculated geometric parameters, vibrational wavenumbers and electronic transitions were compared with observed data and found to be in good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

  5. Massive Young Stellar Objects in the Galactic Center. 1; Spectroscopic Identification from Spitzer/IRS Observations

    Science.gov (United States)

    An, Deokkeun; Ramirez, Solange V.; Sellgren, Kris; Arendt, Richard G.; Boogert, A. C. Adwin; Robitaille, Thomas P.; Schultheis, Mathias; Cotera, Angela S.; Smith, Howard A.; Stolovy, Susan R.

    2011-01-01

    We present results from our spectroscopic study, using the Infrared Spectrograph (IRS) onboard the Spitzer Space Telescope, designed to identify massive young stellar objects (YSOs) in the Galactic Center (GC). Our sample of 107 YSO candidates was selected based on IRAC colors from the high spatial resolution, high sensitivity Spitzer/IRAC images in the Central Molecular Zone (CMZ), which spans the central approximately 300 pc region of the Milky Way Galaxy. We obtained IRS spectra over 5 micron to 35 micron using both high- and low-resolution IRS modules. We spectroscopically identify massive YSOs by the presence of a 15.4 micron shoulder on the absorption profile of 15 micron CO2 ice, suggestive of CO2 ice mixed with CH30H ice on grains. This 15.4 micron shoulder is clearly observed in 16 sources and possibly observed in an additional 19 sources. We show that 9 massive YSOs also reveal molecular gas-phase absorption from C02, C2H2, and/or HCN, which traces warm and dense gas in YSOs. Our results provide the first spectroscopic census of the massive YSO population in the GC. We fit YSO models to the observed spectral energy distributions and find YSO masses of 8 - 23 solar Mass, which generally agree with the masses derived from observed radio continuum emission. We find that about 50% of photometrically identified YSOs are confirmed with our spectroscopic study. This implies a preliminary star formation rate of approximately 0.07 solar mass/yr at the GC.

  6. VUV and UV–vis optical study on KGd2F7 luminescent host doped with terbium and co-doped with europium

    International Nuclear Information System (INIS)

    Lisiecki, Radosław

    2013-01-01

    The KGd 2 F 7 :Tb and KGd 2 F 7 :Tb,Eu samples were obtained using a solid state reaction. Excitation spectra and emission spectra are reported and analyzed within the VUV–UV–vis spectral range. The intense green luminescence is observed in the KGd 2 F 7 :Tb while the combined emission of terbium and europium in the KGd 2 F 7 :Tb,Eu covers substantially the region of white light. The materials under study can be effectively excited making use of intense f–d transitions of Tb 3+ in the VUV–UV region. Experimental lifetimes of luminescent levels have been measured and discussed. It was found that the considerable energy transfer from Tb 3+ to Eu 3+ occurs. -- Highlights: • The prospective green and white emitting phosphors. • The effective VUV and UV–vis excitation process. • The considerable energy transfer among optically active ions. • The influence of (Tb, Eu) co-doping on relaxation dynamic of excited states

  7. VUV photoionization cross sections of HO2, H2O2, and H2CO.

    Science.gov (United States)

    Dodson, Leah G; Shen, Linhan; Savee, John D; Eddingsaas, Nathan C; Welz, Oliver; Taatjes, Craig A; Osborn, David L; Sander, Stanley P; Okumura, Mitchio

    2015-02-26

    The absolute vacuum ultraviolet (VUV) photoionization spectra of the hydroperoxyl radical (HO2), hydrogen peroxide (H2O2), and formaldehyde (H2CO) have been measured from their first ionization thresholds to 12.008 eV. HO2, H2O2, and H2CO were generated from the oxidation of methanol initiated by pulsed-laser-photolysis of Cl2 in a low-pressure slow flow reactor. Reactants, intermediates, and products were detected by time-resolved multiplexed synchrotron photoionization mass spectrometry. Absolute concentrations were obtained from the time-dependent photoion signals by modeling the kinetics of the methanol oxidation chemistry. Photoionization cross sections were determined at several photon energies relative to the cross section of methanol, which was in turn determined relative to that of propene. These measurements were used to place relative photoionization spectra of HO2, H2O2, and H2CO on an absolute scale, resulting in absolute photoionization spectra.

  8. Rotational Isomers, Intramolecular Hydrogen Bond, and IR Spectra of o-Vinylphenol Homologs

    Science.gov (United States)

    Glazunov, V. P.; Berdyshev, D. V.; Balaneva, N. N.; Radchenko, O. S.; Novikov, V. L.

    2018-03-01

    The ν(OH) stretching-mode bands in solution IR spectra of five o-vinylphenol (o-VPh) homologs in the slightly polar solvents CCl4 and n-hexane were studied. Several rotamers with free OH groups were found in solutions of o-VPh and its methyl-substituted derivatives in n-hexane. The proportion of rotamers in o-VPh homologs with intramolecular hydrogen bonds (IHBs) O-H...π varied from 22 to 97% in the gas and cyclohexane according to B3LYP/cc-pVTZ calculations. The theoretically estimated effective enthalpies -ΔH of their IHBs varied in the range 0.20-2.24 kcal/mol.

  9. Intrinsic and defect related luminescence in double oxide films of Al–Hf–O system under soft X-ray and VUV excitation

    Energy Technology Data Exchange (ETDEWEB)

    Pustovarov, V.A., E-mail: vpustovarov@bk.ru [Ural Federal University, 19 Mira Street, 620002 Yekaterinburg (Russian Federation); Smirnova, T.P.; Lebedev, M.S. [Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk 630090 (Russian Federation); Gritsenko, V.A. [Institute of Semiconductor Physics, Siberian Branch of Russian Academy of Sciences, Novosibirsk 630090 (Russian Federation); Novosibirsk National Research University, 2 Pirogova Street, 630090 Novosibirsk (Russian Federation); Kirm, M. [Institute of Physics, University of Tartu, 14c Ravila, 50411 Tartu (Estonia)

    2016-02-15

    Low temperature time-resolved luminescence spectra in the region of 2.5–9.5 eV under soft X-ray excitation as well as time-resolved luminescence excitation spectra in the UV–VUV region (3.7–12 eV) of solid solutions Al{sub x}Hf{sub y}O{sub 1−x−y} thin films were investigated. The values of x and Al/Hf ratio were determined from X-ray photoelectron srectroscopy data. Hafnia films and films mixed with alumina were grown in a flow-type chemical vapor deposition reactor with argon as a carrier gas. In addition, pure alumina films were prepared by the atomic layer deposition method. A strong emission band with the peak position at 4.4 eV and with the decay time in the μs-range was revealed for pure hafnia films. The emission peak at 7.74 eV with short nanosecond decay kinetics was observed in the luminescence spectra for pure alumina films. These emission bands were ascribed to the radiative decay of self-trapped excitons (an intrinsic luminescence) in pure HfO{sub 2} and Al{sub 2}O{sub 3} films, respectively. Along with intrinsic host emission, defect related luminescence bands with a larger Stokes shift were observed. In the emission spectra of the solid solution films (x=4; 17; 20 at%) the intrinsic emission bands are quenched and only the luminescence of defects (an anion vacancies) was observed. Based on transformation of the luminescence spectra and ns-luminescence decay kinetics, as well as changes in the time-resolved luminescence and luminescence excitation spectra, the relaxation processes in the films of solid solution are discussed. - Highlights: • Low temperature time−resolved PL spectra were studied in a broad range (1.5−9.5 eV). • We carried out a luminescent control of point defects (anion vacancies) and self−trapped excitons. • We observed photoluminescence of excitons bound on defects. • We observed changes of photoluminescence properties with varying ratio components.

  10. IR spectral analysis for the diagnostics of crust earthquake precursors

    Science.gov (United States)

    Umarkhodgaev, R. M.; Liperovsky, V. A.; Mikhailin, V. V.; Meister, C.-V.; Naumov, D. Ju

    2012-04-01

    In regions of future earthquakes, a few days before the seismic shock, the emanation of radon and hydrogen is being observed, which causes clouds of increased ionisation in the atmosphere. In the present work the possible diagnostics of these clouds using infrared (IR) spectroscopy is considered, which may be important and useful for the general geophysical system of earthquake prediction and the observation of industrial emissions of radioactive materials into the atmosphere. Some possible physical processes are analysed, which cause, under the condition of additional ionisation in a pre-breakdown electrical field, emissions in the IR interval. In doing so, the transparency region of the IR spectrum at wavelengths of 7-15 μm is taken into account. This transparency region corresponds to spectral lines of small atmospheric constituents like CH4, CO2, N2O, NO2, NO, and O3. The possible intensities of the IR emissions observable in laboratories and in nature are estimated. The acceleration process of the electrons in the pre-breakdown electrical field before its adhesion to the molecules is analysed. The laboratory equipment for the investigation of the IR absorption spectrum is constructed for the cases of normal and decreased atmospheric pressures. The syntheses of ozone and nitrous oxides are performed in the barrier discharge. It is studied if the products of the syntheses may be used to model atmospheric processes where these components take part. Spectra of products of the syntheses in the wavelength region of 2-10 μm are observed and analysed. A device is created for the syntheses and accumulation of nitrous oxides. Experiments to observe the IR-spectra of ozone and nitrous oxides during the syntheses and during the further evolution of these molecules are performed. For the earthquake prediction, practically, the investigation of emission spectra is most important, but during the laboratory experiments, the radiation of the excited molecules is shifted by a

  11. IR spectroscopy at the ITO-organic interface

    Energy Technology Data Exchange (ETDEWEB)

    Alt, Milan [Karlsruher Institut fuer Technologie, Karlsruhe (Germany); Shazada, Ahmad [Max-Planck Institut fuer Polymerforschung, Mainz (Germany); Tamanai, Akemi; Trollmann, Jens; Glaser, Tobias; Beck, Sebastian; Tengeler, Sven; Pucci, Annemarie [Kirchhoff-Institut fuer Physik, Heidelberg (Germany)

    2012-07-01

    Thin films of P3HT have been prepared by spin coating and electrooxidative polymerization on platinum- and ITO-coated substrates. Additionally, P3HT-films on silicon substrates have been prepared by spin coating only. The measured IR spectra of the spin coated films allowed for an elaboration of a detailed optical model for P3HT, which has been used to simulate IR reflection-absorption spectra on ITO and Pt substrates. Comparison of simulated spectra with measurements revealed no substrate influence on the IR spectra for the spincoated films. In case of spincoated P3HT-films on ITO-substrate, the obtained IR spectra correspond to simulation data very well up to 6000 wavenumbers. In the electropolymerized P3HT films we have identified residuals of the electrolyte ionic liquid, acting as dopand for P3HT. While IR spectra of the electropolymerized P3HT films on Pt substrate could be explained reasonably well as a superposition of chemically doped P3HT and the ionic electrolyte, the IR spectra of electropolymerized P3HT films on ITO substrates showed strongly deposition-time dependent deviations. These were most likely related to varying properties of the ITO surface between reference and sample measurement due to an interaction of ITO and the electrolyte at the film-substrate interface.

  12. A study of enhanced performance of VUV/UV process for the degradation of micropollutants from contaminated water

    Energy Technology Data Exchange (ETDEWEB)

    Bagheri, Mehdi; Mohseni, Madjid, E-mail: madjid.mohseni@ubc.ca

    2015-08-30

    Highlights: • Developing a comprehensive CFD simulation tool for VUV/UV photoreactors modeling. • Analysing impact of reactor hydrodynamics on the AOP performance of VUV/UV process. • Cutting the energy cost of VUV/UV process by means of improved-photoreactor design. • Experimentally verifying the CFD results using a VUV/UV prototype photoreactor. - Abstract: VUV/UV is a chemical-free and straightforward solution for the degradation of emerging contaminants from water sources. The objective of this work was to investigate the feasibility of VUV/UV advanced oxidation process for the effective degradation of a target micropollutant, atrazine, under continuous flow operation of 0.5–6.5 L/min. To provide an in-depth understanding of process, a comprehensive computational fluid dynamics (CFD) model, incorporating flow hydrodynamics, 185 nm VUV and 254 nm UV radiation propagation along with a complete kinetic scheme, was developed and validated experimentally. The experimental degradation rates and CFD predicted values showed great consistency with less than 2.9% average absolute relative deviation (AARD). Utilizing the verified model, energy-efficiency of the VUV/UV process under a wide range of reactor configurations was assessed in terms of electrical energy-per-order (EEO), ·OH concentration as well as delivered UV and VUV dose distributions. Thereby, the extent of mixing and circulation zones was found as key parameter controlling the treatment economy and energy-efficiency of the VUV/UV process. Utilizing a CFD-driven baffle design strategy, an improved VUV/UV process with up to 72% reduction in the total electrical energy requirement of atrazine degradation was introduced and verified experimentally.

  13. The characteristics of the IR emission features in the spectra of Herbig Ae stars : evidence for chemical evolution

    NARCIS (Netherlands)

    Boersma, C.; Bouwman, J.; Lahuis, F.; van Kerckhoven, C.; Tielens, A. G. G. M.; Waters, L. B. F. M.; Henning, T.

    Context. Infrared ( IR) spectra provide a prime tool to study the characteristics of polycyclic aromatic hydrocarbon ( PAH) molecules in regions of star formation. Herbig Ae/Be stars are a class of young pre-main sequence stellar objects of intermediate mass. They are known to have varying amounts

  14. The use of UV, FT-IR and Raman spectra for the identification of the newest penem analogs: solutions based on mathematic procedure and the density functional theory.

    Science.gov (United States)

    Cielecka-Piontek, J; Lewandowska, K; Barszcz, B; Paczkowska, M

    2013-02-15

    The application of ultraviolet, FT-IR and Raman spectra was proposed for identification studies of the newest penem analogs (doripenem, biapenem and faropenem). An identification of the newest penem analogs based on their separation from related substances was achieved after the application of first derivative of direct spectra in ultraviolet which permitted elimination of overlapping effects. A combination of experimental and theoretical studies was performed for analyzing the structure and vibrational spectra (FT-IR and Raman spectra) of doripenem, biapenem and faropenem. The calculations were conducted using the density functional theory with the B3LYP hybrid functional and 6-31G(d,p) basis set. The confirmation of the applicability of the DFT methodology for interpretation of vibrational IR and Raman spectra of the newest penem analogs contributed to determination of changes of vibrations in the area of the most labile bonds. By employing the theoretical approach it was possible to eliminate necessity of using reference standards which - considering the instability of penem analogs - require that correction coefficients are factored in. Copyright © 2012 Elsevier B.V. All rights reserved.

  15. DFT, FT-IR, FT-Raman and vibrational studies of 3-methoxyphenyl boronic acid

    Science.gov (United States)

    Patil, N. R.; Hiremath, Sudhir M.; Hiremath, C. S.

    2018-05-01

    The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FT-IR and FT-Raman spectroscopic methods of 3-Methoxyphenyl boronic acid (3MPBA). FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1 and 40000-50 cm-1 respectively. The optimized geometric structure and vibrational wavenumbers of the title compound were searched by B3LYP hybrid density functional theory method with 6-311++G (d, p) basis set. The Selectedexperimentalbandswereassignedandcharacterizedonthebasisofthescaledtheoreticalwavenumbersby their potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. Finally, the predicted calculation results were applied to simulated FT-IR and FT-Raman spectra of the title compound, which show agreement with the observed spectra. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

  16. VUV optical ring resonator for Duke storage ring free electron laser

    Energy Technology Data Exchange (ETDEWEB)

    Park, S.H.; Litvinenko, V.N.; Madey, J.M.J. [Duke Univ., Durham, NC (United States)] [and others

    1995-12-31

    The conceptual design of the multifaceted-mirror ring resonator for Duke storage ring VUV FEL is presented. The expected performance of the OK-4 FEL with ring resonator is described. We discuss in this paper our plans to study reflectivity of VUV mirrors and their resistivity to soft X-ray spontaneous radiation from OK-4 undulator.

  17. Spitzer/IRS Observations Of Multiple Main-Belt And Binary Near-Earth Asteroids

    Science.gov (United States)

    Enriquez, J. Emilio; Marchis, F.; Emery, J. P.; Im, S.

    2010-10-01

    Since the discovery of Ida's companion in 1993, 195 companions of asteroids have been discovered. To understand the formation process of these interesting bodies, their physical properties such as their bulk density, size, shape, and surface roughness need to be determined. During the Spitzer Cycle-4, we obtained IRS thermal emission spectra (5-42 um) of 23 known binary systems. The majority of asteroids are from the main-belt (16), while the rest are NEOs (7). After extracting the thermal spectra, we used a modified Standard Thermal Model (STM) to calculate their equivalent diameter (from 0.8 km to 237 km), their albedo (from 0.04 for C-type to 0.394 for a V-type) and their beaming factor related to the surface roughness and thermal inertia. We derive their emissivity spectra, which is useful to detect silicate features. Combining these measurements with 3D-models of these multiple asteroid systems obtained by lightcurve inversion, we should be able to derive an accurate estimate of their bulk-density and contrast them with their taxonomic classes. Preliminary studies by Marchis et al. (2008)1, suggested a relationship between bulk density and the taxonomic class of asteroids, which varies from 0.9 g/cc for C-complex to 2.4 g/cc for S-complex asteroids. The National Science Foundation supported this research under award number AAG-0807468. It was conducted with the Spitzer space telescope, which is operated by JPL under a contract with NASA. 1 Marchis et al. , 2008, "Mid-infrared Spectra of Binary Asteroids With Spitzer/IRS", 40th DPS Meeting, Bulletin of the American Astronomical Society, 40, 508

  18. Gas phase UV and IR absorption spectra of CxF2x+1CHO (x=1-4)

    DEFF Research Database (Denmark)

    Hashikawa, Y; Kawasaki, M; Waterland, RL

    2004-01-01

    The UV and IR spectra of CxF2x+1 CHO (x = 1-4) were investigated using computational and experimental techniques. CxF2x+1CHO (x = 1-4) have broad UV absorption features centered at 300-310 nm. The maximum absorption cross-section increases significantly and shifts slightly to the red with increased...

  19. Discrimination of Chinese Sauce liquor using FT-IR and two-dimensional correlation IR spectroscopy

    Science.gov (United States)

    Sun, Su-Qin; Li, Chang-Wen; Wei, Ji-Ping; Zhou, Qun; Noda, Isao

    2006-11-01

    We applied the three-step IR macro-fingerprint identification method to obtain the IR characteristic fingerprints of so-called Chinese Sauce liquor (Moutai liquor and Kinsly liquor) and a counterfeit Moutai. These fingerprints can be used for the identification and discrimination of similar liquor products. The comparison of their conventional IR spectra, as the first step of identification, shows that the primary difference in Sauce liquor is the intensity of characteristic peaks at 1592 and 1225 cm -1. The comparison of the second derivative IR spectra, as the second step of identification, shows that the characteristic absorption in 1400-1800 cm -1 is substantially different. The comparison of 2D-IR correlation spectra, as the third and final step of identification, can discriminate the liquors from another direction. Furthermore, the method was successfully applied to the discrimination of a counterfeit Moutai from the genuine Sauce liquor. The success of the three-step IR macro-fingerprint identification to provide a rapid and effective method for the identification of Chinese liquor suggests the potential extension of this technique to the identification and discrimination of other wine and spirits, as well.

  20. UV-VUV FEL program at DUKE storage ring with OK-4 optical klystron

    International Nuclear Information System (INIS)

    Litvinenko, V.N.; Madey, J.M.J.; Vinokurov, N.A.

    1993-01-01

    A 1 GeV electron storage ring dedicated for UV-VUV FEL operation is under construction at the Duke University Free Electron Laser Laboratory. The UV-VUV-FEL project, based on the collaboration of the Duke FEL Laboratory and Budker Institute for Nuclear Physics is described. The main parameters of the DFELL storage ring, of the OK-4 optical klystron, and the experimental set-up are presented. The parameters of UV-VUV FEL are given and the possible future upgrades to this system are discussed

  1. Spectral-kinetic characteristics of Pr3+ luminescence in LiLuF4 host upon excitation in the UV-VUV range

    International Nuclear Information System (INIS)

    Stryganyuk, G.; Zimmerer, G.; Shiran, N.; Voronova, V.; Nesterkina, V.; Gektin, A.; Shimamura, K.; Villora, E.; Jing, F.; Shalapska, T.; Voloshinovskii, A.

    2008-01-01

    Spectral-kinetic study of Pr 3+ luminescence has been performed for LiLuF 4 :Pr(0.1 mol%) single crystal upon the excitation within 5-12 eV range at T=8 K. The fine-structure of Pr 3+ 4f 2 →4f 5d excitation spectra is shown for LiLuF 4 :Pr(0.1 mol%) to be affected by the efficient absorption transitions of Pr 3+ ions into 4f 5d involving 4f 1 core in the ground state. Favourable conditions have been revealed in LiLuF 4 :Pr(0.1 mol%) for the transformation of UV-VUV excitation quanta into the visible range. Lightly doped LiLuF 4 :Pr crystals are considered as the promising luminescent materials possessing the efficient Pr 3+3 P 0 visible emission upon UV-VUV excitation. The mechanism of energy transfer between Lu 3+ host ion and Pr 3+ impurity is discussed

  2. Vacuum-Ultraviolet Photoionization and Mass Spectrometric Characterization of Lignin Monomers Coniferyl and Sinapyl Alcohols

    Energy Technology Data Exchange (ETDEWEB)

    Takahashi, Lynelle K.; Zhou, Jia; Kostko, Oleg; Golan, Amir; Leone, Stephen R.; Ahmed, Musahid

    2011-02-09

    The fragmentation mechanisms of monolignols under various energetic processes are studied with jet-cooled thermal desorption molecular beam (TDMB) mass spectrometry (MS), 25 keV Bi3+ secondary ion MS (SIMS), synchrotron vacuum-ultraviolet secondary neutral MS (VUV-SNMS) and theoretical methods. Experimental and calculated appearance energies of fragments observed in TDMB MS indicate that the coniferyl alcohol photoionization mass spectra contain the molecular parent and several dissociative photoionization products. Similar results obtained for sinapyl alcohol are also discussed briefly. Ionization energies of 7.60 eV ? 0.05 eV for coniferyl alcohol and<7.4 eV for both sinapyl and dihydrosinapyl alcohols are determined. The positive ion SIMS spectrum of coniferyl alcohol shares few characteristic peaks (m/z = 137 and 151) with the TDMB mass spectra, shows extensive fragmentation, and does not exhibit clear molecular parent signals. VUV-SNMS spectra, on the other hand, are dominated by the parent ion and main fragments also present in the TDMB spectra. Molecular fragmentation in VUV-SNMS spectra can be reduced by increasing the extraction delay time. Some features resembling the SIMS spectra are also observed in the desorbed neutral products. The monolignol VUV-SNMS peaks shared with the TDMB mass spectra suggest that dissociative photoionization of ion-sputtered neutral molecules predominate in the VUV-SNMS mass spectra, despite the extra internal energy imparted in the initial ion impact. The potential applications of these results to imaging mass spectrometry of bio-molecules are discussed.

  3. VUV-soft x-ray beamline for spectroscopy and calibration

    International Nuclear Information System (INIS)

    Bartlett, R.J.; Trela, W.J.; Michaud, F.D.; Southworth, S.H.; Rothe, R.; Alkire, R.W.

    1986-01-01

    The authors describe the design and performance of the Los Alamos VUV synchrotron radiation beamline, U3C, on the VUV ring of the National Synchrotron Light Source at Brookhaven National Laboratory. The beamline uses separate function optics to collect and focus the horizontally and vertically diverging beam. The monochromator is a grazing incidence Roland circle instrument of the extended grasshopper design (ERG). A post monochromator refocusing mirror is used to focus or collimate the diverging beam from the monochromator. The beamline control and diagnostics systems are also discussed

  4. High resolution VUV matrix isolation spectroscopy using synchrotron radiation: N2 in Ne

    International Nuclear Information System (INIS)

    Guertler, P.; Koch, E.E.

    1980-01-01

    We have investigated the VUV absorption spectrum of nitrogen in a neon matrix exploiting the intense synchrotron radiation continuum of the storage ring DORIS and the high resolving power of a 3 m normal incidence monochromator. With an improved sample preparation technique we were able to observe both the allowed transitions b 1 PIsub(u) and b 1 Σ + sub(u) between 12.4 and 14.0 eV and even the forbidden transitions w 1 Δsub(u) and a 1 PIsub(g) between 8.0 and 11.0 eV. All four transitions consist of long progressions of sharp bands (GAMMA approx. 10 meV) which are deperturbed in the matrix due to the suppression of nearby Rydberg states. Using symmetry arguments, our analysis of the spectra leads us to the conclusion that the N 2 molecule is oriented along the (1,1,1) direction in the host lattice. A detailed fine structure is observed for most bands of the first time. This fine structure is caused by dynamical interactions of the excited molecules with the matrix and is interpreted as excitation of librational modes of the N 2 molecule and a selective coupling to phonon modes of the neon lattice. (orig.)

  5. Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

    Science.gov (United States)

    Weinstock, B André; Guiney, Linda M; Loose, Christopher

    2012-11-01

    We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

  6. National synchrotron light source user's manual: Guide to the VUV and x-ray beamlines: Third edition

    International Nuclear Information System (INIS)

    Gmuer, N.F.; Thomlinson, W.; White-DePace, S.

    1989-01-01

    This report contains information on the following topics: A Word on the Writing of Beamline Descriptions; Beamline Equipment Utilization for General Users; the Vacuum Ultraviolet (VUV) Storage Ring and Beamlines; VUV Beamline Descriptions--An Explanation; VUV Beamline Descriptions; X-Ray Storage Ring and Beamlines; X-Ray Beamline Descriptions--An Explanation; and X-Ray Beamline Descriptions

  7. The VUV instrument SPICE for Solar Orbiter: performance ground testing

    Science.gov (United States)

    Caldwell, Martin E.; Morris, Nigel; Griffin, Douglas K.; Eccleston, Paul; Anderson, Mark; Pastor Santos, Carmen; Bruzzi, Davide; Tustain, Samuel; Howe, Chris; Davenne, Jenny; Grundy, Timothy; Speight, Roisin; Sidher, Sunil D.; Giunta, Alessandra; Fludra, Andrzej; Philippon, Anne; Auchere, Frederic; Hassler, Don; Davila, Joseph M.; Thompson, William T.; Schuehle, Udo H.; Meining, Stefan; Walls, Buddy; Phelan, P.; Dunn, Greg; Klein, Roman M.; Reichel, Thomas; Gyo, Manfred; Munro, Grant J.; Holmes, William; Doyle, Peter

    2017-08-01

    SPICE is an imaging spectrometer operating at vacuum ultraviolet (VUV) wavelengths, 70.4 - 79.0 nm and 97.3 - 104.9 nm. It is a facility instrument on the Solar Orbiter mission, which carries 10 science instruments in all, to make observations of the Sun's atmosphere and heliosphere, at close proximity to the Sun, i.e to 0.28 A.U. at perihelion. SPICE's role is to make VUV measurements of plasma in the solar atmosphere. SPICE is designed to achieve spectral imaging at spectral resolution >1500, spatial resolution of several arcsec, and two-dimensional FOV of 11 x16arcmins. The many strong constraints on the instrument design imposed by the mission requirements prevent the imaging performance from exceeding those of previous instruments, but by being closer to the sun there is a gain in spatial resolution. The price which is paid is the harsher environment, particularly thermal. This leads to some novel features in the design, which needed to be proven by ground test programs. These include a dichroic solar-transmitting primary mirror to dump the solar heat, a high in-flight temperature (60deg.C) and gradients in the optics box, and a bespoke variable-line-spacing grating to minimise the number of reflective components used. The tests culminate in the systemlevel test of VUV imaging performance and pointing stability. We will describe how our dedicated facility with heritage from previous solar instruments, is used to make these tests, and show the results, firstly on the Engineering Model of the optics unit, and more recently on the Flight Model. For the keywords, select up to 8 key terms for a search on your manuscript's subject.

  8. Quantitative gas analysis with FT-IR

    DEFF Research Database (Denmark)

    Bak, J.; Larsen, A.

    1995-01-01

    Calibration spectra of CO in the 2.38-5100 ppm concentration range (22 spectra) have been measured with a spectral resolution of 4 cm(-1), in the mid-IR (2186-2001 cm(-1)) region, with a Fourier transform infrared (FT-IR) instrument. The multivariate calibration method partial least-squares (PLS1...

  9. New perspectives for organic chemistry and biochemistry in VUV: reaction kinetics, chirality and thermochemistry. Summaries

    International Nuclear Information System (INIS)

    Nahon, Laurent; Field, David; Gerber, Thomas; Knopp, Gregor; Beaud, Paul; Radi, Peter; Tulej, Marek; Dedonder-Lardeux, Claude; Jung, J.M.; Laprevote, Olivier; Thissen, Roland; Le Barbu, K.; Lahmani, F.; Zehnacker, A.; Maurizot, Jean Claude; Barbier, Bernard; Kagan, Henri B.

    2001-10-01

    The aim of this workshop was to examine the conditions of use of VUV for the study of complex molecular systems, and notably bio-molecules, a domain which is greatly expanding. The conclusions of this one-day workshop should allow to define new fields of utilization of the synchrotron radiation in VUV, to precise certain performances that are needed for the transferred line, to establish the complementarities with other VUV sources (lasers, free electron lasers, lamps) and to determine the eventual need for a second low energy light line at SOLEIL. The titles of the various abstract papers presented are (two papers are in English, the rest is in French): SU5, a high resolution and variable polarization VUV line that should be transferred at SOLEIL; Interstellar organic chemistry (in English); Application of spectroscopic techniques in the VUV to combustion relevant molecules (in English); Gaseous phase reaction kinetics (bi-molecular reactions in collision and in aggregates); Liquids of biological interest (excitation and relaxation close to the ionization threshold); Successes and impediments in protein mass spectrometry (the potential contribution of VUV synchrotron radiation); Stereo-specific effects; Complexes between chiral molecules; circular dichroism of biomolecules; Exobiology; asymmetric synthesis (principles and recent results)

  10. [Investigation of typical melamine urinary stones using infrared spectra].

    Science.gov (United States)

    Si, Min-Zhen; Li, Qing-Yun; Liu, Ren-Ming; Kang, Yi-Pu; Wang, Kun-Hua; Zhang, Zhi-Guo

    2010-02-01

    A typical melamine kidney stone confirmed by some medicine expert was collected from the first people's hospital of Yunnan. The kidney stone was adequately determined by PE corporation spectra 100(with resolution of 1 cm(-1)). The stone samples for FTIR analysis were prepared using the KBr pellet technique, where 2 mg of the pretreated stone powder was mixed with 200 mg of analytical grade KBr using an agate pestle and mortar. The digital spectrum was then scanned in the mid-infrared region from 4 000 to 400 cm(-1) at room temperature. The appearing bands between 4 000 and 2 000 cm(-1) were 3 487, 3 325, 3 162 and 2 788 cm(-1), those between 1 700 and 1 000 cm(-1) were 1 694, 1 555, 1 383, 1 340, 1 189 and 1 122 cm(-1), and those between 1 000 and 400 cm(-1) were 993, 782, 748, 709, 624, 585, 565 and 476 cm(-1). It was found that the main constituent of calculi showed few comparability with cat kidney stone, which was from cats that died after consuming the contaminated food, and confirmed that these deposits were primarily composed of melamine and cyanuric acid compared to the IR spectra of calculi in literature. It was also found that the main constituent of calculi showed few comparability with popular kidney stone by comparison with the IR spectra of calculi in literature. The spectrum of calculi was 50% respectively similar with melamine and uric acid as compared with the IR spectrum. It was found that the main constituent of calculi was melamine itself and uric acid as compared with the IR spectra of calculi and melamine: (1 : 1), because the spectrum of calculi was 83. 3% similar to melamine and uric acid (1 : 1). The appearing bands of melamine and uric acid (1 : 1) between 4 000 and 2 000 cm(-1) were 3 469, 3 419, 3 333, 3 132, 3 026, 2 827 cm(-1), those between 1 700 and 1 000 cm(-1) were 1 696, 1 656, 1 555, 1 489, 1 439, 1 350, 1 311, 1 198, 1 124 and 1 028 cm(-1), and those between 1 000 and 400 cm(-1) were 993, 878, 814, 784, 745, 708, 619, 577 and

  11. Photodissociation of Small Molecules and Photoionization of Free Radicals Using the VUV Velocity-Map Imaging Photoion and Photoelectron Method

    Science.gov (United States)

    Gao, Hong

    The tunable vacuum ultraviolet (VUV) laser generated through the two-photon resonance-enhanced four-wave mixing scheme is combined with the newly developed time-slice velocity map imaging photoion method to study the photodissociation of small molecules in the VUV region, and with the velocity map imaging photoelectron method to study the photoionization of free radicals. The photodissociation dynamics of NO in the energy region around 13.5 eV has been investigated. Branching ratios of the three lowest dissociation channels of 12C 16O that produce C(3P) + O(3P), C( 1D) + O(3P) and C(3P) + O(1D) are measured for the first time in the VUV region from 102,500 cm-1 to 110,500 cm-1, valuable information of the dissociation dynamics for this prototype system has been deduced. We demonstrated an experiment that has two independently tunable VUV lasers and a time-slice velocity map imaging setup, this provides us a global way to perform systematic state-selected photodissociation of small molecules via state-selected detection of the atomic products in the VUV region. The velocity map imaging photoelectron method was successfully used to obtain the photoelectron spectrum of the propargyl radical (C3H3) via a single VUV photoionization process. The propargyl radical is generated by the 193 nm laser photodissociation of the precursor C3H3Cl. This is the first time that the velocity map imaging photoelectron method is used to get the photoelectron spectra of free radicals, indicating that it is a powerful technique for studying the photoionization of free radicals which are always hard to be produced with high enough number densities for spectroscopic studies. This dissertation is mainly based on the following peer-reviewed journal articles: 1. Hong Gao, Yang Pan, Lei Yang, Jingang Zhou, C. Y. Ng and William M. Jackson. "Time-slice velocity-map ion imaging studies of the Photodissociation of NO in the vacuum ultraviolet region", the Journal of Chemical Physics, 136, 134302

  12. Analysis of Fe species in zeolites by UV-VIS-NIR, IR spectra and voltammetry. Effect of preparation, Fe loading and zeolite type

    Czech Academy of Sciences Publication Activity Database

    Čapek, Libor; Kreibich, Viktor; Dědeček, Jiří; Grygar, Tomáš; Wichterlová, Blanka; Sobalík, Zdeněk; Martens, J. A.; Brosius, R.; Tokarová, V.

    2005-01-01

    Roč. 80, 1-3 (2005), s. 279-289 ISSN 1387-1811 R&D Projects: GA MŠk OC D15.20 Grant - others:European Union(XE) G5RD-CT-2001-00595 Institutional research plan: CEZ:AV0Z40400503 Keywords : Fe-zeolites * UV-VIS spectra * IR spectra * voltammetry * Fe complexes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.355, year: 2005

  13. The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups

    Science.gov (United States)

    Baryshnikov, G. V.; Minaeva, V. A.; Minaev, B. F.; Grigoras, M.

    2018-01-01

    We study the features of the electronic structure and the IR, UV, and visible spectra of a series of triphenylamines substituted with phenylethynyl groups. The analysis is performed at the level of the density functional theory (DFT) and its nonstationary version in comparison with the experimental data of IR and electron spectroscopy. It is shown that, in the excited state, there is a change in the alternation of single, double, and triple bonds in accordance with the character of bonding and antibonding in the lowest vacant molecular orbital. The gradual introduction of additional phenylethynyl groups does not cause frequency shifts in the IR spectra of the molecules under study, but significantly affects the intensity of the corresponding IR bands. A similar effect is also observed in the electronic-absorption spectra of these compounds. This can be used for optical tuning of triphenylamines as promising materials for organic light-emitting diodes and solar cells.

  14. Future prospects for studies in the VUV-SX region

    International Nuclear Information System (INIS)

    Tanaka, Kenichiro; Kitajima, Yoshinori

    1989-09-01

    This book carries papers presented at a workshop 'Future Prospects for Studies in the VUV-SX Region' held on March 22 and 23, 1989. The workshop focussed particularly on the promotion of research in the VUV and soft X-ray regions. Three sessions were held: Session 1 for studies in peripheral areas, Session 2 for theoretical studies, and Session 3 for recent developments. Session 1 covered five studies: 'Laser Spectroscopy: High-Resolution Observation of Highly Electronically Excited Gaseous Molecule', 'High-Resolution Electron Spectroscopy: Surface Phonon Spectroscopy', 'Experimental Study on Atoms and Molecules through Ion Trap', 'Basic Mechanism of Photo-Induced CVD', and 'Application of Circularly Polarized Light'. Session 2 covered five studies: 'Electronic State of High Tc Superconducting Oxide', 'Surface Condition and Electronic State', 'XES and XAS Study of Rare Earth Compound', 'Resonance Photoelectric Spectroscopy on Strongly Correlated Electronic System', and 'Circularly Polarized Light and Atomic Process in Soft X-Ray Region'. Session 3 covered six studies: 'Prospects of Application of Supercritical Liquid to Research on Physical Characteristics', 'Application of Orbit Radiation to Polarization Spectroscopy', 'XES Research for La Compounds', 'Characteristics of Ultra-Fine Particles', 'Surface Study by Angular-Resolution Photoelectric Spectroscopy', and 'EXAFS Study of Light Element'. (N.K.)

  15. Quantitative Interpretation of Polarization SFG Vibrational Spectra of Air/Methanol Interface

    Science.gov (United States)

    Wu, Hui; Zhang, Wen-kai; Gan, Wei; Cui, Zhi-feng; Wang, Hong-fei

    2006-06-01

    Even though in IR and Raman spectra of liquid methanol there is always an apparent feature for the asymmetric stretching mode of the CH3 group around 2970 cm-1, this feature has not been observed in the Sum Frequency Generation Vibrational Spectroscopy (SFG-VS) in any polarizations from the air/methanol interface. Here we present a treatment based on a corrected bond additivity model to quantitatively interpret the SFG-VS of the air/methanol interface from the IR and Raman spectra of liquid methanol.

  16. Duke storage rink UV/VUV FEL: Status and prospects

    Energy Technology Data Exchange (ETDEWEB)

    Litvinenko, V.N.; Burnham, B.; Madey, J.M.J. [Duke Univ., Durham, NC (United States)] [and others

    1995-12-31

    The 1 GeV Duke storage ring was successfully commissioned with parameters exceeding initial specification. The OK-4 FEL has arrived at the Duke FEL laboratory from the Novosibirsk Institute of Nuclear Physics. The OK-4 installation and commissioning is in progress. In this paper we describe the up-to-date status of the Duke storage ring and the OK-4 FEL. The projected performance of the OK-4 UV/VUV FEL is presented based on the electron beam parameters achieved. Initial plans to operate the OK-4 UV/VUV FEL at the Duke 1 GeV storage ring are outlined. Future plans and prospects of both the OK-4 FEL and the Duke storage ring are discussed.

  17. LO-TO splittings, effective charges and interactions in electro-optic meta-nitroaniline crystal as studied by polarized IR reflection and transmission spectra

    Science.gov (United States)

    Szostak, M. M.; Le Calvé, N.; Romain, F.; Pasquier, B.

    1994-10-01

    The polarized IR reflection spectra of the meta-nitroaniline ( m-NA) single crystal along the a, b and c crystallographic axes as well as the b and c polarized transmission spectra have been measured in the 100-400 cm -1 region. The LO-TO splitting values have been calculated from the reflection spectra by fitting them with the four parameter dielectric function. The dipole moment derivatives, relevant to dynamic effective charges, of the vibrations have also been calculated and used to check the applicability of the oriented gas model (OGM) to reflection spectra. The discrepancies from the OGM have been discussed in terms of vibronic couplings, weak hydrogen bondings (HB) and intramolecular charge transfer.

  18. An XUV/VUV free-electron laser oscillator

    Science.gov (United States)

    Goldstein, J. C.; Newnam, B. E.; Cooper, R. K.; Comly, J. C., Jr.

    Problems regarding the extension of free-electron laser technology from the visible and near infrared region, where such devices are currently operating, to the ultraviolet have recently been extensively discussed. It was found that significant technical problems must be overcome before free-electron lasers (FELs) can be operated in the VUV (100-200 nm) and the XUV (50-100). However, the present lack of other intense and tunable sources of coherent radiation at these wavelengths together with the intrinsic properties of FELs make the development of such devices potentially very rewarding. The properties of FELs include continuous tunability in wavelength and output in the form of a train of picosecond pulses. An investigation is conducted regarding the feasibility of an operation of a FEL in the XUV/VUV regions, taking into account a theoretical model. It is found that modest improvements in electron beam and optical mirror technologies will make the design of a FEL for operation in the 50-200-nm range of optical wavelength possible.

  19. Performance of a novel VUV bending magnet beamline

    CERN Document Server

    Song, Y F; Hsieh, T F; Huang, L R; Chung, S C; Cheng, N F; Hsiung, G Y; Wang, D J; Chen, C T; Tsang, K L

    2001-01-01

    A novel high resolution, high flux bending magnet beamline with an energy range from 5 to 40 eV has been constructed at SRRC. This Dragon-like beamline, which horizontally collects 50 mrad of synchrotron radiation from a bending magnet source, uses four cylindrical gratings with an included angle of 140 deg. and a movable curved exit slit. The average photon flux with an energy resolving power of 1000 is about 2x10 sup 1 sup 2 photons/s, which is among the highest of all existing VUV bending magnet beamlines. An energy resolving power of 24,000 at 6.8 eV has been obtained from the Schumann-Runge bands (B sup 3 limit construction operator in a limit construction/sum L: summation operator operator End lower limit of a limit construction u lower limit End limit End sup - /leftarrow/gets A: =leftward arrow X sup 3 limit construction operator in a limit construction/sum L: summation operator operator End lower limit of a limit construction g lower limit End limit End sup -) absorption spectra of O sub 2 gas. A pho...

  20. VUV light induced valence degeneration in Sm over-layer on HOPG

    International Nuclear Information System (INIS)

    Kutluk, G; Nakatake, M; Arita, M; Namatame, H; Taniguchi, M; Ishitobi, Y; Sumida, H

    2013-01-01

    Systematic investigation of the influence of vacuum ultraviolet (VUV) irradiation on the valence degeneration in a Sm over-layer on a HOPG substrate was performed using in-situ photoemission spectroscopy (XPS, UPS, and ARPES) for the Sm coverage regime of 0.05-3.6 Å. This investigation confirmed that VUV irradiation-induced degeneration of divalent Sm exerts a more profound effect than Sm contamination during photoemission spectroscopy even under UHV. We found that the charge transfer occurs mainly from divalent Sm to the HOPG surface.

  1. Theoretical study of IR and photoelectron spectra of small gallium-arsenide clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pouchan, Claude; Marchal, Rémi; Hayashi, Shinsuke [Université de Pau et des Pays de l' Adour, IPREM/ECP, UMR CNRS 5254 (France)

    2015-01-22

    Relative stabilities of small Ga{sub n}As{sub m} clusters, as well as their structural electronic and vibrational properties, were computed and analysed using a CCSD(T) reference method since experimental data in this area are sparse or unknown. With the aim of investigating larger clusters, we explored several DFT functionals and basis sets able to mimic the reliable CCSD(T) approach. Among them, the PBE0/SBKJC+sp,d appears as the most efficient to describe the structural and vibrational properties since average differences of about 0.042Å and 5.1cm{sup −1} were obtained for bond lengths and fundamental vibrational frequencies, respectively for the first small clusters [1] of the series found from our GSAM method [2]. As further test, this model is used in order to investigate and revisit an experimental IR spectrum of Ga{sub n}As{sub m} mixture previously published by Li et al. [3]. More complicated is the difficulty which arises in the electronic description due to the presence of numerous low lying electronic states nearly degenerated to correctly describe the electronic structure. The case of Ga{sub 2}As will be discussed and the photoelectron spectra of the Ga{sub 2}As anion reanalyzed on the ground of our calculations [4] comparatively to the experimental spectra obtained by Neumark and co-workers [5].

  2. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

    Science.gov (United States)

    Suresh, S.; Gunasekaran, S.; Srinivasan, S.

    2015-03-01

    The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  3. IR spectral analysis for the diagnostics of crust earthquake precursors

    Directory of Open Access Journals (Sweden)

    R. M. Umarkhodgaev

    2012-11-01

    Full Text Available Some possible physical processes are analysed that cause, under the condition of additional ionisation in a pre-breakdown electric field, emissions in the infrared (IR interval. The atmospheric transparency region of the IR spectrum at wavelengths of 7–15 μm is taken into account. This transparency region corresponds to spectral lines of small atmospheric constituents like CH4, CO2, N2O, NO2, NO, and O3. The possible intensities of the IR emissions observable in laboratories and in nature are estimated. The acceleration process of the electrons in the pre-breakdown electrical field before its adhesion to the molecules is analyzed. For daytime conditions, modifications of the adsorption spectra of the scattered solar emissions are studied; for nighttime, variations of emission spectra may be used for the analysis.

  4. Photoluminescence of phosphors for PDP with VUV excitation

    International Nuclear Information System (INIS)

    Lu, H.-C.; Chen, H.-K.; Tseng, T.-Y.; Kuo, W.-L.; Alam, M.S.; Cheng, B.-M.

    2005-01-01

    In a plasma display panel (PDP) He-Xe or Ne-Xe gaseous mixtures are subjected to electric discharge between two glass panels, so to generate VUV light. Red, green and blue phosphors absorb this VUV radiation and re-radiate the energy as visible light to produce the colors that appear on the screen. The phosphor plays an important role in the working of a PDP. To improve the efficiency of phosphors, we have established a photoluminescence end station coupled to the beam line of a synchrotron to study the luminescence of PDP phosphors. This luminescence is analyzed with a 0.32 m monochromator having maximum resolution 0.04 nm, and is monitored with a photomultiplier tube operated in a photon-counting mode. Preliminary data demonstrate the powerful performance of this end-station for studying PDP phosphors

  5. Experimental and theoretical studies on IR, Raman, and UV-Vis spectra of quinoline-7-carboxaldehyde.

    Science.gov (United States)

    Kumru, M; Küçük, V; Kocademir, M; Alfanda, H M; Altun, A; Sarı, L

    2015-01-05

    Spectroscopic properties of quinoline-7-carboxaldehyde (Q7C) have been studied in detail both experimentally and theoretically. The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm(-1)), dispersive-Raman (3500-50 cm(-1)), and UV-Vis (200-400 nm) spectra of Q7C were recorded at room temperature (25 °C). Geometry parameters, potential energy surface about CCH(O) bond, harmonic vibrational frequencies, IR and Raman intensities, UV-Vis spectrum, and thermodynamic characteristics (at 298.15K) of Q7C were computed at Hartree-Fock (HF) and density functional B3LYP levels employing the 6-311++G(d,p) basis set. Frontier molecular orbitals, molecular electrostatic potential, and Mulliken charge analyses of Q7C have also been performed. Q7C has two stable conformers that are energetically very close to each other with slight preference to the conformer that has oxygen atom of the aldehyde away from the nitrogen atom of the quinoline. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. UV-VUV laser induced phenomena in SiO2 glass

    International Nuclear Information System (INIS)

    Kajihara, Koichi; Ikuta, Yoshiaki; Oto, Masanori; Hirano, Masahiro; Skuja, Linards; Hosono, Hideo

    2004-01-01

    Creation and annihilation of point defects were studied for SiO 2 glass exposed to ultraviolet (UV) and vacuum UV (VUV) lights to improve transparency and radiation toughness of SiO 2 glass to UV-VUV laser light. Topologically disordered structure of SiO 2 glass featured by the distribution of Si-O-Si angle is a critical factor degrading transmittance near the fundamental absorption edge. Doping with terminal functional groups enhances the structural relaxation and reduces the number of strained Si-O-Si bonds by breaking up the glass network without creating the color centers. Transmittance and laser toughness of SiO 2 glass for F 2 laser is greatly improved in fluorine-doped SiO 2 glass, often referred as 'modified silica glass'. Interstitial hydrogenous species are mobile and reactive at ambient temperature, and play an important role in photochemical reactions induced by exposure to UV-VUV laser light. They terminate the dangling-bond type color centers, while enhancing the formation of the oxygen vacancies. These findings are utilized to develop a deep-UV optical fiber transmitting ArF laser photons with low radiation damage

  7. Penning plasma based simultaneous light emission source of visible and VUV lights

    Energy Technology Data Exchange (ETDEWEB)

    Vyas, G. L., E-mail: glvyas27@gmail.com [Manipal University Jaipur (India); Prakash, R.; Pal, U. N. [CSIR-Central Electronics and Engineering Research Institute, Microwave Tubes Division (India); Manchanda, R. [Institute for Plasma Research (India); Halder, N. [Manipal University Jaipur (India)

    2016-06-15

    In this paper, a laboratory-based penning plasma discharge source is reported which has been developed in two anode configurations and is able to produce visible and VUV lights simultaneously. The developed source has simultaneous diagnostics facility using Langmuir probe and optical emission spectroscopy. The two anode configurations, namely, double ring and rectangular configurations, have been studied and compared for optimum use of the geometry for efficient light emissions and recording. The plasma is produced using helium gas and admixture of three noble gases including helium, neon, and argon. The source is capable to produce eight spectral lines for pure helium in the VUV range from 20 to 60 nm and total 24 spectral lines covering the wavelength range 20–106 nm for the admixture of gases. The large range of VUV lines is generated from gaseous admixture rather from the sputtered materials. The recorded spectrum shows that the plasma light radiations in both visible and VUV range are larger in double ring configuration than that of the rectangular configurations at the same discharge operating conditions. To clearly understand the difference, the imaging of the discharge using ICCD camera and particle-in-cell simulation using VORPAL have also been carried out. The effect of ion diffusion, metastable collision with the anode wall and the nonlinear effects are correlated to explain the results.

  8. Mars atmosphere studies with the SPICAM IR emission phase function observations

    Science.gov (United States)

    Trokhimovskiy, Alexander; Fedorova, Anna; Montmessin, Franck; Korablev, Oleg; Bertaux, Jean-Loup

    Emission Phase Function (EPF) observations is a powerful tool for characterization of atmosphere and surface. EPF sequence provides the extensive coverage of scattering angles above the targeted surface location which allow to separate the surface and aerosol scattering, study a vertical distribution of minor species and aerosol properties. SPICAM IR instrument on Mars Express mission provides continuous atmospheric observations in near IR (1-1.7 mu) in nadir and limb starting from 2004. For the first years of SPICAM operation only a very limited number of EPFs was performed. But from the mid 2013 (Ls=225, MY31) SPICAM EPF observations become rather regular. Based on the multiple-scattering radiative transfer model SHDOM, we analyze equivalent depths of carbon dioxide (1,43 mu) and water vapour (1,38 mu) absorption bands and their dependence on airmass during observation sequence to get aerosol optical depths and properties. The derived seasonal dust opacities from near IR can be used to retrieve the size distribution from comparison with simultaneous results of other instruments in different spectral ranges. Moreover, the EPF observations of water vapour band allow to access poorly known H2O vertical distribution for different season and locations.

  9. On the use of spectra from portable Raman and ATR-IR instruments in synthesis route attribution of a chemical warfare agent by multivariate modeling.

    Science.gov (United States)

    Wiktelius, Daniel; Ahlinder, Linnea; Larsson, Andreas; Höjer Holmgren, Karin; Norlin, Rikard; Andersson, Per Ola

    2018-08-15

    Collecting data under field conditions for forensic investigations of chemical warfare agents calls for the use of portable instruments. In this study, a set of aged, crude preparations of sulfur mustard were characterized spectroscopically without any sample preparation using handheld Raman and portable IR instruments. The spectral data was used to construct Random Forest multivariate models for the attribution of test set samples to the synthetic method used for their production. Colored and fluorescent samples were included in the study, which made Raman spectroscopy challenging although fluorescence was diminished by using an excitation wavelength of 1064 nm. The predictive power of models constructed with IR or Raman data alone, as well as with combined data was investigated. Both techniques gave useful data for attribution. Model performance was enhanced when Raman and IR spectra were combined, allowing correct classification of 19/23 (83%) of test set spectra. The results demonstrate that data obtained with spectroscopy instruments amenable for field deployment can be useful in forensic studies of chemical warfare agents. Copyright © 2018 Elsevier B.V. All rights reserved.

  10. Library search with regular reflectance IR spectra

    International Nuclear Information System (INIS)

    Staat, H.; Korte, E.H.; Lampen, P.

    1989-01-01

    Characterisation in situ for coatings and other surface layers is generally favourable, but a prerequisite for precious items such as art objects. In infrared spectroscopy only reflection techniques are applicable here. However for attenuated total reflection (ATR) it is difficult to obtain the necessary optical contact of the crystal with the sample, when the latter is not perfectly plane or flexible. The measurement of diffuse reflectance demands a scattering sample and usually the reflectance is very poor. Therefore in most cases one is left with regular reflectance. Such spectra consist of dispersion-like feature instead of bands impeding their interpretation in the way the analyst is used to. Furthermore for computer search in common spectral libraries compiled from transmittance or absorbance spectra a transformation of the reflectance spectra is needed. The correct conversion is based on the Kramers-Kronig transformation. This somewhat time - consuming procedure can be speeded up by using appropriate approximations. A coarser conversion may be obtained from the first derivative of the reflectance spectrum which resembles the second derivative of a transmittance spectrum. The resulting distorted spectra can still be used successfully for the search in peak table libraries. Experiences with both transformations are presented. (author)

  11. Degradation mechanisms of the blue-emitting phosphor BaMgAl{sub 10}O{sub 17}:Eu{sup 2+} under baking and VUV-irradiating treatments

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Shuxiu E-mail: shuxiu_zhang@dyden.co.jp; Kono, Toshihiko; Ito, Akira; Yasaka, Taketo; Uchiike, Heiju

    2004-01-01

    The luminescent properties of an Eu{sup 2+}-activated hexagonal aluminate, BaMgAl{sub 10}O{sub 17} (BAM), were studied under 147- and 254-nm excitations. The BAM samples were thermally treated by baking and then irradiated in vacuum ultraviolet (VUV) rays. The results show that the emission efficiency of Eu{sup 2+} in BAM under 147-nm excitation degraded seriously after baking or VUV-irradiating treatments, while no significant degradation was observed under 254-nm excitation. The degree of degradation depended on the excitation wavelength, and the absorption edge of the BAM host was suggested to be close to 175 nm (7.2 eV). The differences between the thermal-induced and the VUV-irradiation-induced degradations, and their mechanisms are discussed for the color plasma display applications.

  12. Visualizing Infrared (IR) Spectroscopy with Computer Animation

    Science.gov (United States)

    Abrams, Charles B.; Fine, Leonard W.

    1996-01-01

    IR Tutor, an interactive, animated infrared (IR) spectroscopy tutorial has been developed for Macintosh and IBM-compatible computers. Using unique color animation, complicated vibrational modes can be introduced to beginning students. Rules governing the appearance of IR absorption bands become obvious because the vibrational modes can be visualized. Each peak in the IR spectrum is highlighted, and the animation of the corresponding normal mode can be shown. Students can study each spectrum stepwise, or click on any individual peak to see its assignment. Important regions of each spectrum can be expanded and spectra can be overlaid for comparison. An introduction to the theory of IR spectroscopy is included, making the program a complete instructional package. Our own success in using this software for teaching and research in both academic and industrial environments will be described. IR Tutor consists of three sections: (1) The 'Introduction' is a review of basic principles of spectroscopy. (2) 'Theory' begins with the classical model of a simple diatomic molecule and is expanded to include larger molecules by introducing normal modes and group frequencies. (3) 'Interpretation' is the heart of the tutorial. Thirteen IR spectra are analyzed in detail, covering the most important functional groups. This section features color animation of each normal mode, full interactivity, overlay of related spectra, and expansion of important regions. This section can also be used as a reference.

  13. Infrared Spectra and Optical Constants of Elusive Amorphous Methane

    Science.gov (United States)

    Gerakines, Perry A.; Hudson, Reggie L.

    2015-01-01

    New and accurate laboratory results are reported for amorphous methane (CH4) ice near 10 K for the study of the interstellar medium (ISM) and the outer Solar System. Near- and mid-infrared (IR) data, including spectra, band strengths, absorption coefficients, and optical constants, are presented for the first time for this seldom-studied amorphous solid. The apparent IR band strength near 1300 cm(exp -1) (7.69 micrometer) for amorphous CH4 is found to be about 33% higher than the value long used by IR astronomers to convert spectral observations of interstellar CH4 into CH4 abundances. Although CH4 is most likely to be found in an amorphous phase in the ISM, a comparison of results from various laboratory groups shows that the earlier CH4 band strength at 1300 cm(exp -1) (7.69 micrometer) was derived from IR spectra of ices that were either partially or entirely crystalline CH4 Applications of the new amorphous-CH4 results are discussed, and all optical constants are made available in electronic form.

  14. BinMag: Widget for comparing stellar observed with theoretical spectra

    Science.gov (United States)

    Kochukhov, O.

    2018-05-01

    BinMag examines theoretical stellar spectra computed with Synth/SynthMag/Synmast/Synth3/SME spectrum synthesis codes and compare them to observations. An IDL widget program, BinMag applies radial velocity shift and broadening to the theoretical spectra to account for the effects of stellar rotation, radial-tangential macroturbulence, instrumental smearing. The code can also simulate spectra of spectroscopic binary stars by appropriate coaddition of two synthetic spectra. Additionally, BinMag can be used to measure equivalent width, fit line profile shapes with analytical functions, and to automatically determine radial velocity and broadening parameters. BinMag interfaces with the Synth3 (ascl:1212.010) and SME (ascl:1202.013) codes, allowing the user to determine chemical abundances and stellar atmospheric parameters from the observed spectra.

  15. A new broadly tunable (7.4-10.2 eV) laser based VUV light source and its first application to aerosol mass spectrometry

    Science.gov (United States)

    Hanna, S. J.; Campuzano-Jost, P.; Simpson, E. A.; Robb, D. B.; Burak, I.; Blades, M. W.; Hepburn, J. W.; Bertram, A. K.

    2009-01-01

    A laser based vacuum ultraviolet (VUV) light source using resonance enhanced four wave difference mixing in xenon gas was developed for near threshold ionization of organics in atmospheric aerosol particles. The source delivers high intensity pulses of VUV light (in the range of 1010 to 1013 photons/pulse depending on wavelength, 5 ns FWHM) with a continuously tunable wavelength from 122 nm (10.2 eV) to 168 nm (7.4 eV)E The setup allows for tight (caffeine aerosols vaporized by a pulsed CO2 laser in an ion trap mass spectrometer. Mass spectra from single particles down to 300 nm in diameter were collected. Excellent signal to noise characteristics for these small particles give a caffeine detection limit of 8 × 105 molecules which is equivalent to a single 75 nm aerosol, or approximately 1.5% of a 300 nm particleE The appearance energy of caffeine originating from the aerosol was also measured and found to be 7.91 ± 0.05 eV, in good agreement with literature values.

  16. Simultaneous nitrate reduction and acetaminophen oxidation using the continuous-flow chemical-less VUV process as an integrated advanced oxidation and reduction process

    Energy Technology Data Exchange (ETDEWEB)

    Moussavi, Gholamreza, E-mail: moussavi@modares.ac.ir; Shekoohiyan, Sakine

    2016-11-15

    Highlights: • Simultaneous advanced oxidation and reduction processes were explored in VUV system. • Complete reduction of nitrate to N{sub 2} was achieved at the presence of acetaminophen. • Complete degradation of acetaminophen was achieved at the presence of nitrate. • Over 95% of acetaminophen was mineralized in the VUV photoreactor. • VUV is a chemical-less advanced process for treating water emerging contaminants. - Abstract: This work was aimed at investigating the performance of the continuous-flow VUV photoreactor as a novel chemical-less advanced process for simultaneously oxidizing acetaminophen (ACT) as a model of pharmaceuticals and reducing nitrate in a single reactor. Solution pH was an important parameter affecting the performance of VUV; the highest ACT oxidation and nitrate reduction attained at solution pH between 6 and 8. The ACT was oxidized mainly by HO· while the aqueous electrons were the main working agents in the reduction of nitrate. The performance of VUV photoreactor improved with the increase of hydraulic retention time (HRT); the complete degradation of ACT and ∼99% reduction of nitrate with 100% N{sub 2} selectivity achieved at HRT of 80 min. The VUV effluent concentrations of nitrite and ammonium at HRT of 80 min were below the drinking water standards. The real water sample contaminated with the ACT and nitrate was efficiently treated in the VUV photoreactor. Therefore, the VUV photoreactor is a chemical-less advanced process in which both advanced oxidation and advanced reduction reactions are accomplished. This unique feature possesses VUV photoreactor as a promising method of treating water contaminated with both pharmaceutical and nitrate.

  17. Simultaneous nitrate reduction and acetaminophen oxidation using the continuous-flow chemical-less VUV process as an integrated advanced oxidation and reduction process

    International Nuclear Information System (INIS)

    Moussavi, Gholamreza; Shekoohiyan, Sakine

    2016-01-01

    Highlights: • Simultaneous advanced oxidation and reduction processes were explored in VUV system. • Complete reduction of nitrate to N_2 was achieved at the presence of acetaminophen. • Complete degradation of acetaminophen was achieved at the presence of nitrate. • Over 95% of acetaminophen was mineralized in the VUV photoreactor. • VUV is a chemical-less advanced process for treating water emerging contaminants. - Abstract: This work was aimed at investigating the performance of the continuous-flow VUV photoreactor as a novel chemical-less advanced process for simultaneously oxidizing acetaminophen (ACT) as a model of pharmaceuticals and reducing nitrate in a single reactor. Solution pH was an important parameter affecting the performance of VUV; the highest ACT oxidation and nitrate reduction attained at solution pH between 6 and 8. The ACT was oxidized mainly by HO· while the aqueous electrons were the main working agents in the reduction of nitrate. The performance of VUV photoreactor improved with the increase of hydraulic retention time (HRT); the complete degradation of ACT and ∼99% reduction of nitrate with 100% N_2 selectivity achieved at HRT of 80 min. The VUV effluent concentrations of nitrite and ammonium at HRT of 80 min were below the drinking water standards. The real water sample contaminated with the ACT and nitrate was efficiently treated in the VUV photoreactor. Therefore, the VUV photoreactor is a chemical-less advanced process in which both advanced oxidation and advanced reduction reactions are accomplished. This unique feature possesses VUV photoreactor as a promising method of treating water contaminated with both pharmaceutical and nitrate.

  18. Atmospheric pressure photoionization using tunable VUV synchrotron radiation

    International Nuclear Information System (INIS)

    Giuliani, A.; Giorgetta, J.-L.; Ricaud, J.-P.; Jamme, F.; Rouam, V.; Wien, F.; Laprévote, O.; Réfrégiers, M.

    2012-01-01

    Highlights: ► Coupling of an atmospheric pressure photoionization source with a vacuum ultra-violet (VUV) beamline. ► The set up allows photoionization up to 20 eV. ► Compared to classical atmospheric pressure photoionization (APPI), our set up offers spectral purity and tunability. ► Allows photoionization mass spectrometry on fragile and hard to vaporize molecules. - Abstract: We report here the first coupling of an atmospheric pressure photoionization (APPI) source with a synchrotron radiation beamline in the vacuum ultra-violet (VUV). A commercial APPI source of a QStar Pulsar i from AB Sciex was modified to receive photons from the DISCO beamline at the SOLEIL synchrotron radiation facility. Photons are delivered at atmospheric pressure in the 4–20 eV range. The advantages of this new set up, termed SR-APPI, over classical APPI are spectral purity and continuous tunability. The technique may also be used to perform tunable photoionization mass spectrometry on fragile compounds difficult to vaporize by classical methods.

  19. MIRIS observation of near-infrared diffuse Galactic light

    Science.gov (United States)

    Onishi, Yosuke; Sano, Kei; Matsuura, Shuji; Jeong, Woong-Seob; Pyo, Jeonghyun; Kim, Il-Jong; Seo, Hyun Jong; Han, Wonyong; Lee, DaeHee; Moon, Bongkon; Park, Wonkee; Park, Younsik; Kim, MinGyu; Matsumoto, Toshio; Matsuhara, Hideo; Nakagawa, Takao; Tsumura, Kohji; Shirahata, Mai; Arai, Toshiaki; Ienaka, Nobuyuki

    2018-06-01

    We report near-infrared (IR) observations of high Galactic latitude clouds to investigate diffuse Galactic light (DGL), which is starlight scattered by interstellar dust grains. The observations were performed at 1.1 and 1.6 μm with a wide-field camera instrument, the Multi-purpose Infra-Red Imaging System (MIRIS) onboard the Korean satellite STSAT-3. The DGL brightness is measured by correlating the near-IR images with a far-IR 100 μm map of interstellar dust thermal emission. The wide-field observation of DGL provides the most accurate DGL measurement achieved to-date. We also find a linear correlation between optical and near-IR DGL in the MBM32 field. To study interstellar dust properties in MBM32, we adopt recent dust models with and without μm-sized very large grains and predict the DGL spectra, taking into account the reddening effect of the interstellar radiation field. The result shows that the observed color of the near-IR DGL is closer to the model spectra without very large grains. This may imply that dust growth in the observed MBM32 field is not active owing to the low density of its interstellar medium.

  20. Emission spectra of gaseous avalanches and their time structure

    International Nuclear Information System (INIS)

    Fraga, M.M.; Lima, E.P. de; Marques, R.F.; Policarpo, A.J.P.L.; Alves, M.A.F.; Salete, M.; Leite, S.C.P.

    1993-01-01

    Following previous measurements in argon/methane mixtures, the authors now report on the emission spectra of argon/ethane and methane/ethane mixtures, in the region from 120 to 450 nm, for a single wire chamber working in the proportional and/or self-quenching streamer modes. Identification of radicals and fragments is attempted. The time evolution of VUV light, relevant to photon feedback processes, is presented for the CI lines at 156.1 and 165.7nm in argon/methane, argon/ethane and methane/ethane mixtures

  1. Rotationally resolved state-to-state photoionization and the photoelectron study of vanadium monocarbide and its cations (VC/VC(+)).

    Science.gov (United States)

    Chang, Yih Chung; Luo, Zhihong; Pan, Yi; Zhang, Zheng; Song, Ying-Nan; Kuang, Sophie Yajin; Yin, Qing Zhu; Lau, Kai-Chung; Ng, C Y

    2015-04-21

    By employing two-color visible (VIS)-ultraviolet (UV) laser photoionization and pulsed field ionization-photoelectron (PFI-PE) techniques, we have obtained highly rotationally resolved photoelectron spectra for vanadium monocarbide cations (VC(+)). The state-to-state VIS-UV-PFI-PE spectra thus obtained allow unambiguous assignments for the photoionization rotational transitions, resulting in a highly precise value for the adiabatic ionization energy (IE) of vanadium monocarbide (VC), IE(VC) = 57512.0 ± 0.8 cm(-1) (7.13058 ± 0.00010 eV), which is defined as the energy of the VC(+)(X(3)Δ1; v(+) = 0; J(+) = 1) ← VC(X(2)Δ3/2; v'' = 0; J'' = 3/2) photoionization transition. The spectroscopic constants for VC(+)(X(3)Δ1) determined in the present study include the harmonic vibrational frequency ωe(+) = 896.4 ± 0.8 cm(-1), the anharmonicity constant ωe(+)xe(+) = 5.7 ± 0.8 cm(-1), the rotational constants Be(+) = 0.6338 ± 0.0025 cm(-1) and αe(+) = 0.0033 ± 0.0007 cm(-1), the equilibrium bond length re(+) = 1.6549 ± 0.0003 Å, and the spin-orbit coupling constant A = 75.2 ± 0.8 cm(-1) for VC(+)(X(3)Δ1,2,3). These highly precise energetic and spectroscopic data are used to benchmark state-of-the-art CCSDTQ/CBS calculations. In general, good agreement is found between the theoretical predictions and experimental results. The theoretical calculations yield the values, IE(VC) = 7.126 eV; the 0 K bond dissociation energies: D0(V-C) = 4.023 eV and D0(V(+)-C) = 3.663 eV; and heats of formation: ΔH°(f0)(VC) = 835.2, ΔH°(f298)(VC) = 840.4, ΔH°(f0)(VC(+)) = 1522.8, and ΔH°(f298)(VC(+)) = 1528.0 kJ mol(-1).

  2. VUV-UV–vis photoluminescence of Ce{sup 3+} and Ce{sup 3+}-Eu{sup 2+} energy transfer in Ba{sub 2}MgSi{sub 2}O{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Jing; Liu, Chunmeng; Zhou, Weijie [MOE Key Laboratory of Bioinorganic and Synthetic Chemistry, KLGHEI of Environment and Energy Chemistry, School of Chemistry, Sun Yat-sen University, Guangzhou 510275 (China); Huang, Yan; Tao, Ye [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100039 (China); Liang, Hongbin, E-mail: cesbin@mail.sysu.edu.cn [MOE Key Laboratory of Bioinorganic and Synthetic Chemistry, KLGHEI of Environment and Energy Chemistry, School of Chemistry, Sun Yat-sen University, Guangzhou 510275 (China)

    2017-05-15

    A series of Ce{sup 3+} doped and Ce{sup 3+}-Eu{sup 2+} co-doped Ba{sub 2}MgSi{sub 2}O{sub 7} phosphors was prepared via a high-temperature solid-state reaction technique. The photoluminescence properties, which include synchrotron radiation VUV-UV excitation spectra, emission spectra and concentration effect, thermal stability of Ce{sup 3+} are investigated. Hence the energies of the crystal field split 5d excited states of Ce{sup 3+} are determined. Due to spectral overlap, the energy transfer from sensitizer Ce{sup 3+} to activator Eu{sup 2+} in Ba{sub 2}MgSi{sub 2}O{sub 7}:Ce{sup 3+}, Eu{sup 2+} occurs, and the mechanism is demonstrated to be an electric dipole−dipole interaction. - Highlights: •The energies of five crystal field split 5d states of Ce{sup 3+} in Ba{sub 2}MgSi{sub 2}O{sub 7} were determined by synchrotron radiation VUV-UV excitation spectrum. •The concentration effect, thermal stability of Ce{sup 3+} were investigated. •The energy transfer from Ce{sup 3+} to Eu{sup 2+} and its influence on luminescence decays of Ce{sup 3+} and Eu{sup 2+} were studied.

  3. VUV/UV light inducing accelerated phenol degradation with a low electric input.

    Science.gov (United States)

    Li, Mengkai; Wen, Dong; Qiang, Zhimin; Kiwi, John

    2017-01-23

    This study presents the first evidence for the accelerated degradation of phenol by Fenton's reagent in a mini-fluidic VUV/UV photoreaction system (MVPS). A low-pressure mercury lamp used in the MVPS led to a complete degradation of phenol within 4-6 min. The HO˙ and HO 2 ˙ originating from both Fenton's reagent and VUV photolysis of water were identified with suitable radical scavengers. The effects of initial concentrations of phenol, H 2 O 2 and Fe 3+ as well as solution pH on phenol degradation kinetics were examined. Increasing the initial phenol concentration slowed down the phenol degradation, whereas increasing the initial H 2 O 2 or Fe 3+ concentration accelerated the phenol degradation. The optimal solution pH was 3.7. At both 254 and 185 nm, increasing phenol concentration enhanced its absorption for the incident photons. The reaction mechanism for the degradation of phenol was suggested consistent with the results obtained. This study indicates that the VUV/UV photo-Fenton process has potential applications in the treatment of industrial wastewater containing phenol and related aromatic pollutants.

  4. Brominated Tyrosine and Polyelectrolyte Multilayer Analysis by Laser Desorption VUV Postionization and Secondary Ion Mass Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    University of Illinois at Chicago; Blaze, Melvin M. T.; Takahashi, Lynelle; Zhou, Jia; Ahmed, Musahid; Gasper, Gerald; Pleticha, F. Douglas; Hanley, Luke

    2011-03-14

    The small molecular analyte 3,5-dibromotyrosine (Br2Y) and chitosan-alginate polyelectrolyte multilayers (PEM) with and without adsorbed Br2Y were analyzed by laser desorption postionization mass spectrometry (LDPI-MS). LDPI-MS using 7.87 eV laser and tunable 8 ? 12.5 eV synchrotron vacuum ultraviolet (VUV) radiation found that desorption of clusters from Br2Y films allowed detection by≤8 eV single photon ionization. Thermal desorption and electronic structure calculations determined the ionization energy of Br2Y to be ~;;8.3?0.1 eV and further indicated that the lower ionization energies of clusters permitted their detection at≤8 eV photon energies. However, single photon ionization could only detect Br2Y adsorbed within PEMs when using either higher photon energies or matrix addition to the sample. All samples were also analyzed by 25 keV Bi3 + secondary ion mass spectrometry (SIMS), with the negative ion spectra showing strong parent ion signal which complemented that observed by LDPI-MS. The negative ion SIMS depended strongly on the high electron affinity of this specific analyte and the analyte?s condensed phase environment.

  5. Photochemical decomposition of perfluorooctanoic acid in aqueous periodate with VUV and UV light irradiation

    International Nuclear Information System (INIS)

    Cao, M.H.; Wang, B.B.; Yu, H.S.; Wang, L.L.; Yuan, S.H.; Chen, J.

    2010-01-01

    The photochemical decomposition of perfluorooctanoic acid (PFOA) in aqueous periodate (IO 4 - ) was investigated under two types of low-pressure mercury lamps: one emits at 254 nm light (UV light) and the other emits both 254 nm and 185 nm light (VUV light). PFOA decomposed efficiently under VUV light irradiation while it decomposed poorly under UV light irradiation. The addition of IO 4 - significantly increased the rate of decomposition and defluorination of PFOA irradiated with UV light whereas it decreased both processes under VUV irradiation. Reactive radical (IO 3 ·) generated by photolysis of IO 4 - initiated the oxidation of PFOA in UV process. Aquated electrons (e aq - ), generated from water homolysis, scavenged IO 4 - resulting in decrease of reactive radical species production and PFOA decomposition. The shorter-chain perfluorocarboxylic acids (PFCAs) formed in a stepwise manner from long-chain PFCAs.

  6. Laser-Based Spatio-Temporal Characterisation of Port Fuel Injection (PFI Sprays

    Directory of Open Access Journals (Sweden)

    C. T. N. Anand

    2010-06-01

    Full Text Available In the present work, detailed laser-based diagnostic experiments were conducted to characterise the spray from low pressure 2-hole and 4-hole Port Fuel Injection (PFI injectors. The main objective of the work included obtaining quantitative information of the spatio-temporal spray structure of such low-pressure gasoline sprays. A novel approach involving a combination of techniques such as Mie scattering, Granulometry, and Laser Sheet Dropsizing (LSD was used to study the spray structure. The droplet sizes, distributions with time, Sauter Mean Diameters (SMD, droplet velocities, cone angles and spray tip penetrations of the sprays from the injectors were determined. The spray from these injectors is found to be ‘pencil like’ and not dispersed as in high pressure sprays. The application of the above mentioned techniques provides two-dimensional SMD contours of the entire spray at different instants of time, with reasonable accuracy.

  7. Cross-spectra over the sea from observations and mesoscale modelling

    DEFF Research Database (Denmark)

    Vincent, Claire Louise; Larsén, Xiaoli Guo; Larsen, Søren Ejling

    2013-01-01

    of the cross-correlation function and an exponentially decaying coherence function are fitted to the normalized cospectra and quadrature spectra. The expressions are shown to be a good fit to the spectra calculated from the WRF simulations and to the observed spectra for directions with a long sea-fetch, which...

  8. Simultaneous removal of NO and SO2 using vacuum ultraviolet light (VUV)/heat/peroxymonosulfate (PMS).

    Science.gov (United States)

    Liu, Yangxian; Wang, Yan; Wang, Qian; Pan, Jianfeng; Zhang, Jun

    2018-01-01

    Simultaneous removal process of SO 2 and NO from flue gas using vacuum ultraviolet light (VUV)/heat/peroxymonosulfate (PMS) in a VUV spraying reactor was proposed. The key influencing factors, active species, reaction products and mechanism of SO 2 and NO simultaneous removal were investigated. The results show that vacuum ultraviolet light (185 nm) achieves the highest NO removal efficiency and yield of and under the same test conditions. NO removal is enhanced at higher PMS concentration, light intensity and oxygen concentration, and is inhibited at higher NO concentration, SO 2 concentration and solution pH. Solution temperature has a double impact on NO removal. CO 2 concentration has no obvious effect on NO removal. and produced from VUV-activation of PMS play a leading role in NO removal. O 3 and ·O produced from VUV-activation of O 2 also play an important role in NO removal. SO 2 achieves complete removal under all experimental conditions due to its very high solubility in water and good reactivity. The highest simultaneous removal efficiency of SO 2 and NO reaches 100% and 91.3%, respectively. Copyright © 2017 Elsevier Ltd. All rights reserved.

  9. Diogenite-like Features in the Spitzer IRS (5-35 micrometers) Spectrum of 956 ELISA

    Science.gov (United States)

    Lim, Lucy F.; Emery, Joshua P.; Moskovitz, Nicholas A.

    2009-01-01

    We report preliminary results from the Spitzer Infrared Spectrograph (IRS) observations of the V-type asteroid 956 Elisa. Elisa was observed as part of a campaign to measure the 5.2-38 micron spectra of small basaltic asteroids with the Spitzer IRS. Targets include members of the dynamical family of the unique large differentiated asteroid 4 Vesta ("Vesroids"), several outer-main-belt basaltic asteroids whose orbits exclude them from originating on 4 Vesta, and the basaltic near-Earth asteroid 4055 Magellan.

  10. FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures

    Science.gov (United States)

    Alcolea Palafox, M.; Kattan, D.; Afseth, N. K.

    2018-04-01

    A theoretical and experimental vibrational study of the anti-HIV d4T (stavudine or Zerit) nucleoside analogue was carried out. The predicted spectra in the three most stable conformers in the biological active anti-form of the isolated state were compared. Comparison of the conformers with those of the natural nucleoside thymidine was carried out. The calculated spectra were scaled by using different scaling procedures and three DFT methods. The TLSE procedure leads to the lowest error and is thus recommended for scaling. With the population of these conformers the IR gas-phase spectra were predicted. The crystal unit cell of the different polymorphism forms of d4T were simulated through dimer forms by using DFT methods. The scaled spectra of these dimer forms were compared. The FT-IR spectrum was recorded in the solid state in the 400-4000 cm-1 range. The respective vibrational bands were analyzed and assigned to different normal modes of vibration by comparison with the scaled vibrational values of the different dimer forms. Through this comparison, the polymorphous form of the solid state sample was identified. The study indicates that d4T exist only in the ketonic form in the solid state. The results obtained were in agreement with those determined in related anti-HIV nucleoside analogues.

  11. On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System

    Science.gov (United States)

    Ferguson, Frank T.; Johnson, Natasha M.; Nuth, Joseph A., III

    2015-01-01

    One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the high-resolution transmission molecular absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

  12. Infrared spectra of mineral species

    CERN Document Server

    Chukanov, Nikita V

    2014-01-01

    This book details more than 3,000 IR spectra of more than 2,000 mineral species collected during last 30 years. It features full descriptions and analytical data of each sample for which IR spectrum was obtained.

  13. Isolated Gramicidin Peptides Probed by IR Spectroscopy

    NARCIS (Netherlands)

    Rijs, A. M.; Kabelac, M.; Abo-Riziq, A.; Hobza, P.; de Vries, M. S.

    2011-01-01

    We report double-resonant IR/UV ion-dip spectroscopy of neutral gramicidin peptides in the gas phase. The IR spectra of gramicidin A and C, recorded in both the 1000 cm(-1) to 1800 cm(-1) and the 2700 to 3750 cm(-1) region, allow structural analysis. By studying this broad IR range, various local

  14. Polarized IR spectra of resonance assisted hydrogen bond (RAHB) in 2-hydroxyazobenzenes

    International Nuclear Information System (INIS)

    Rospenk, Maria; Majewska, Paulina; Czarnik-Matusewicz, Boguslawa; Sobczyk, Lucjan

    2006-01-01

    The polarized IR spectra in the region 4000-400 cm -1 over the temperature range 298-370 K of liquid crystalline (LC) 4-chloro-2'-hydroxy-4'-pentyloxyazobenzene (CHPAB) containing strong O-H...N RAHBs were studied. It has been established that molecules of this compound undergoes a spontaneous ordering in thin layers (10-20 μm) between the KRS-5 plates. The order degree expressed by the S parameter exceeds 0.6 for the Smectic A and crystalline phases. The best indicator of orientation is the mode at 1084 cm -1 as its transition dipole moment is oriented parallel to the long axis of the molecule. A good marker is also the γ(OH) band with the transition dipole moment nearly perpendicular to the long axis. The intramolecular O-H...N hydrogen bonding shows features characteristic of RAHB. The transition dipole moment of the ν(OH) vibrations forms with the long axis of the molecule the angle equal to 43 ± 3 deg. (the OH bond is oriented to this axis at the angle of 9 deg.) that convincingly speaks in favour of a coupling between the proton and π-electron motions. Similar behaviour is manifested by a broad absorption in the finger print region that can be interpreted in terms of the modification of the potential energy shape due to the plane-to-plane intermolecular interaction and appearance of the second minimum. A marked ordering of molecules in the isotropic phase is also observed evidencing some alignment of molecules extended far beyond the monomolecular layers on the surfaces of the KRS-5 windows

  15. Binding water to a PEG-linked flexible bichromophore: IR spectra of diphenoxyethane-(H{sub 2}O){sub n} clusters, n = 2-4

    Energy Technology Data Exchange (ETDEWEB)

    Walsh, Patrick S.; Buchanan, Evan G.; Gord, Joseph R.; Zwier, Timothy S., E-mail: zwier@purdue.edu [Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907-2084 (United States)

    2015-04-21

    The single-conformation infrared (IR) and ultraviolet (UV) spectroscopies of neutral 1,2-diphenoxyethane-(H{sub 2}O){sub n} clusters with n = 2-4 (labeled henceforth as 1:n) have been studied in a molecular beam using a combination of resonant two-photon ionization, IR-UV holeburning, and resonant ion-dip infrared (RIDIR) spectroscopies. Ground state RIDIR spectra in the OH and CH stretch regions were used to provide firm assignments for the structures of the clusters by comparing the experimental spectra with the predictions of calculations carried out at the density functional M05-2X/6-31+G(d) level of theory. At all sizes in this range, the water molecules form water clusters in which all water molecules engage in a single H-bonded network. Selective binding to the tgt monomer conformer of 1,2-diphenoxyethane (C{sub 6}H{sub 5}-O-CH{sub 2}-CH{sub 2}-O-C{sub 6}H{sub 5}, DPOE) occurs, since this conformer provides a binding pocket in which the two ether oxygens and two phenyl ring π clouds can be involved in stabilizing the water cluster. The 1:2 cluster incorporates a water dimer “chain” bound to DPOE much as it is in the 1:1 complex [E. G. Buchanan et al., J. Phys. Chem. Lett. 4, 1644 (2013)], with primary attachment via a double-donor water that bridges the ether oxygen of one phenoxy group and the π cloud of the other. Two conformers of the 1:3 cluster are observed and characterized, one that extends the water chain to a third molecule (1:3 chain) and the other incorporating a water trimer cycle (1:3 cycle). A cyclic water structure is also observed for the 1:4 cluster. These structural characterizations provide a necessary foundation for studies of the perturbations imposed on the two close-lying S{sub 1}/S{sub 2} excited states of DPOE considered in the adjoining paper [P. S. Walsh et al., J. Chem. Phys. 142, 154304 (2015)].

  16. Solubility and IR studies of gamma-irradiated arabinoxylan

    International Nuclear Information System (INIS)

    Ebringerova, A.; Kacurakova, M.; Hromadkova, Z.; Pruzinec, J.

    1989-01-01

    The structural and solubility changes of a water-insoluble arabinoxylan with a low degree of branching was studied after γ-irradiation by IR spectroscopy and chemical analysis of the polysaccharide and its polymeric fractions. New functional groups like hydroperoxidic, carbonylic and endiolic ones were found after irradiation. The IR spectra shows that the structural changes involved by radiolytic treatment are reflected in the shape of the IR spectra of both polymeric fractions. The ratio of absorbance of the peaks at 1725 and 2920 cm -1 increased with radiation dose. (author) 17 refs.; 2 figs.; 2 tabs

  17. National Synchrotron Light Source user's manual: Guide to the VUV and x-ray beamlines

    International Nuclear Information System (INIS)

    Gmuer, N.F.

    1993-04-01

    The success of the National Synchrotron Light Source is based, in large part, on the size of the user community and the diversity of the scientific and technical disciplines represented by these users. As evidence of this success, the VUV Ring has just celebrated its 10th anniversary and the X-ray Ring will do the same in 1995. In order to enhance this success, the NSLS User's Manual: Guide to the VUV and X-Ray Beamlines - Fifth Edition, is being published. This Manual presents to the scientific community-at-large the current and projected architecture, capabilities and research programs of the various VUV and X-ray beamlines. Also detailed is the research and computer equipment a General User can expect to find and use at each beamline when working at the NSLS. The Manual is updated periodically in order to keep pace with the constant changes on these beamlines

  18. IR and Raman spectra of nitroanthracene isomers: substitional effects based on density functional theory study.

    Science.gov (United States)

    Alparone, Andrea; Librando, Vito

    2012-04-01

    Structure, IR and Raman spectra of 1-, 2- and 9-nitroanthracene isomers (1-NA, 2-NA and 9-NA) were calculated and analyzed through density functional theory computations using the B3LYP functional with the 6-311+G** basis set. Steric and π-conjugative effects determine the characteristic ONCC dihedral angles, which vary from 0° (2-NA) to 28-29° (1-NA) and 59° (9-NA), influencing the relative order of stability along the series 9-NA3000 cm(-1) and utility to discriminate the NA isomers. Structural and spectroscopic results suggest that the unknown mutagenic activity of 1-NA is expected to be between that of 9-NA and 2-NA. Copyright © 2011 Elsevier B.V. All rights reserved.

  19. Simultaneous nitrate reduction and acetaminophen oxidation using the continuous-flow chemical-less VUV process as an integrated advanced oxidation and reduction process.

    Science.gov (United States)

    Moussavi, Gholamreza; Shekoohiyan, Sakine

    2016-11-15

    This work was aimed at investigating the performance of the continuous-flow VUV photoreactor as a novel chemical-less advanced process for simultaneously oxidizing acetaminophen (ACT) as a model of pharmaceuticals and reducing nitrate in a single reactor. Solution pH was an important parameter affecting the performance of VUV; the highest ACT oxidation and nitrate reduction attained at solution pH between 6 and 8. The ACT was oxidized mainly by HO while the aqueous electrons were the main working agents in the reduction of nitrate. The performance of VUV photoreactor improved with the increase of hydraulic retention time (HRT); the complete degradation of ACT and ∼99% reduction of nitrate with 100% N2 selectivity achieved at HRT of 80min. The VUV effluent concentrations of nitrite and ammonium at HRT of 80min were below the drinking water standards. The real water sample contaminated with the ACT and nitrate was efficiently treated in the VUV photoreactor. Therefore, the VUV photoreactor is a chemical-less advanced process in which both advanced oxidation and advanced reduction reactions are accomplished. This unique feature possesses VUV photoreactor as a promising method of treating water contaminated with both pharmaceutical and nitrate. Copyright © 2016 Elsevier B.V. All rights reserved.

  20. Subarcsecond observations of NGC 7538 IRS 1: Continuum distribution and dynamics of molecular gas

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Lei; Shi, Hui [National Astronomical Observatories, Chinese Academy of Sciences, A20 Datun Road, Chaoyang District, Beijing 100012 (China); Zhao, Jun-Hui [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Wright, M. C. H. [Department of Astronomy, University of California, Berkeley, Berkeley, CA 94720 (United States); Sandell, Göran [SOFIA-USRA, NASA Ames Research Center, MS 232-12, Building N232, Rm. 146, P.O. Box 1, Moffett Field, CA 94035-0001 (United States); Wu, Yue-Fang [Department of Astronomy, Peking University, Beijing 100871 (China); Brogan, Crystal; Corder, Stuartt, E-mail: lzhu@nao.cas.cn [NRAO, 520 Edgemont Road, Charlottesville, VA 22903 (United States)

    2013-12-10

    We report new results based on the analysis of the Submillimeter Array (SMA) and Combined Array for Research in Millimeter-wave Astronomy (CARMA) observations of NGC 7538 IRS 1 at 1.3 and 3.4 mm with subarcsecond resolutions. With angular resolutions ∼0.''7, the SMA and CARMA observations show that the continuum emission at 1.3 and 3.4 mm from the hyper-compact H II region IRS 1 is dominated by a compact source with a tail-like extended structure to the southwest of IRS 1. With a CARMA B-array image at 1.3 mm convolved to 0.''1, we resolve the hyper-compact H II region into two components: an unresolved hyper-compact core, and a north-south extension with linear sizes of <270 AU and ∼2000 AU, respectively. The fine structure observed with CARMA is in good agreement with the previous Very Large Array results at centimeter wavelengths, suggesting that the hyper-compact H II region at the center of IRS 1 is associated with an ionized bipolar outflow. We image the molecular lines OCS(19-18) and CH{sub 3}CN(12-11) as well as {sup 13}CO(2-1) surrounding IRS 1, showing a velocity gradient along the southwest-northeast direction. The spectral line profiles in {sup 13}CO(2-1), CO(2-1), and HCN(1-0) observed toward IRS 1 show broad redshifted absorption, providing evidence for gas infall with rates in the range of 3-10 × 10{sup –3} M {sub ☉} yr{sup –1} inferred from our observations.

  1. A multifunctional setup to record FTIR and UV-vis spectra of organic molecules and their photoproducts in astronomical ices.

    Science.gov (United States)

    Kofman, V; Witlox, M J A; Bouwman, J; Ten Kate, I L; Linnartz, H

    2018-05-01

    This article describes a new, multi-functional, high-vacuum ice setup that allows to record the in situ and real-time spectra of vacuum UV (VUV)-irradiated non-volatile molecules embedded in a low-temperature (10 K) amorphous solid water environment. Three complementary diagnostic tools-UV-visible (UV-vis) and Fourier Transform Infrared (FTIR) spectroscopy and temperature-programmed desorption quadrupole mass spectrometry-can be used to simultaneously study the physical and chemical behavior of the organic molecules in the ice upon VUV irradiation. The setup is equipped with a temperature-controlled sublimation oven that enables the controlled homogeneous deposition of solid species such as amino acids, nucleobases, and polycyclic aromatic hydrocarbons (PAHs) in ice mixtures prepared from precursor gases and/or liquids. The resulting ice is photo-processed with a microwave discharge hydrogen lamp, generating VUV radiation with a spectral energy distribution representative for the interstellar medium. The characteristics, performance, and future potential of the system are discussed by describing three different applications. First, a new method is introduced, which uses broadband interference transmission fringes recorded during ice deposition, to determine the wavelength-dependent refractive index, n λ , of amorphous solid water. This approach is also applicable to other solids, pure and mixed. Second, the UV-vis and FTIR spectroscopy of an VUV-irradiated triphenylene:water ice mixture is discussed, monitoring the ionization efficiency of PAHs in interstellar ice environments. The third and final example investigates the stability of solid glycine upon VUV irradiation by monitoring the formation of dissociation products in real time.

  2. A multifunctional setup to record FTIR and UV-vis spectra of organic molecules and their photoproducts in astronomical ices

    Science.gov (United States)

    Kofman, V.; Witlox, M. J. A.; Bouwman, J.; ten Kate, I. L.; Linnartz, H.

    2018-05-01

    This article describes a new, multi-functional, high-vacuum ice setup that allows to record the in situ and real-time spectra of vacuum UV (VUV)-irradiated non-volatile molecules embedded in a low-temperature (10 K) amorphous solid water environment. Three complementary diagnostic tools—UV-visible (UV-vis) and Fourier Transform Infrared (FTIR) spectroscopy and temperature-programmed desorption quadrupole mass spectrometry—can be used to simultaneously study the physical and chemical behavior of the organic molecules in the ice upon VUV irradiation. The setup is equipped with a temperature-controlled sublimation oven that enables the controlled homogeneous deposition of solid species such as amino acids, nucleobases, and polycyclic aromatic hydrocarbons (PAHs) in ice mixtures prepared from precursor gases and/or liquids. The resulting ice is photo-processed with a microwave discharge hydrogen lamp, generating VUV radiation with a spectral energy distribution representative for the interstellar medium. The characteristics, performance, and future potential of the system are discussed by describing three different applications. First, a new method is introduced, which uses broadband interference transmission fringes recorded during ice deposition, to determine the wavelength-dependent refractive index, nλ, of amorphous solid water. This approach is also applicable to other solids, pure and mixed. Second, the UV-vis and FTIR spectroscopy of an VUV-irradiated triphenylene:water ice mixture is discussed, monitoring the ionization efficiency of PAHs in interstellar ice environments. The third and final example investigates the stability of solid glycine upon VUV irradiation by monitoring the formation of dissociation products in real time.

  3. PLA/Bio-PE blends: effect of the Bio-PE content on the crystallinity rheological properties

    International Nuclear Information System (INIS)

    Araujo, Aylanna P.M. de; Agrawal, Pankaj; Cavalcanti, Shirley N.; Alves, Amanda M.; Melo, Tomas J.A. de; Brito, Gustavo F.

    2014-01-01

    The aim of this work is to evaluate the effect of the Bio-PE content on the crystallinity and rheological properties of PLA/Bio-PE blend. The blends containing 05 and 15% of Bio-PE were prepared by extrusion followed by injection molding and characterized by X-Ray Diffraction (XRD) and rheological properties at low and high shear rates. XRD results indicated that the PLA present low crystallinity and this behavior was not changed with the addition of Bio-PE, regardless of Bio-PE content. Rheological properties results indicated that at low shear rates the viscosity of the PLA/Bio-PE increased with the increase in the Bio-PE content while at high shear rates the viscosities where almost similar, which may be ascribed to the orientation of Bio-PE particles in the flow direction or by the viscous dissipation. (author)

  4. VUV spectroscopic measurement in current drive experiments in TRIAM-1M

    International Nuclear Information System (INIS)

    Hara, Shigemitsu; Kawasaki, Shoji; Jotaki, Eriko; Moriyama, Shin-ichi; Nagao, Akihiro; Nakamura, Kazuo; Nakamura, Yukio; Hiraki, Naoji; Itoh, Satoshi

    1991-01-01

    VUV spectrum and time evolution of line intensity were measured. Steady-state transport equation was solved numerically, and the solution was qualitatively compared with the experimental results. (author)

  5. 2DCOS and PCMW2D analysis of FT-IR/ATR spectra measured at variable temperatures on-line to a polyurethane polymerization

    Science.gov (United States)

    Schuchardt, Patrick; Unger, Miriam; Siesler, Heinz W.

    2018-01-01

    In the present communication the potential of 2DCOS analysis and the spin-off technique perturbation-correlation moving window 2D (PCMW2D) analysis is illustrated with reference to spectroscopic changes observed in a data set recorded by in-line fiber-coupled FT-IR spectroscopy in the attenuated total reflection (ATR) mode during a polyurethane solution polymerization at different temperatures. In view of the chemical functionalities involved, hydrogen bonding plays an important role in this polymerization reaction. Based on the 2DCOS and PCMW2D analysis, the sequence of hydrogen bonding changes accompanying the progress of polymerization and precipitation of solid polymer can be determined. Complementary to the kinetic data derived from the original variable-temperature spectra in a previous publication the results provide a more detailed picture of the investigated solution polymerization.

  6. FTIR measurements of mid-IR absorption spectra of gaseous fatty acid methyl esters at T=25–500 °C

    International Nuclear Information System (INIS)

    Campbell, M.F.; Freeman, K.G.; Davidson, D.F.; Hanson, R.K.

    2014-01-01

    Gas-phase mid-infrared (IR) absorption spectra (2500–3400 cm −1 ) for eleven fatty acid methyl esters (FAMEs) have been quantitatively measured at temperatures between 25 and 500 °C using an FTIR spectrometer with a resolution of 1 cm −1 . Using these spectra, the absorption cross section at 3.39 μm, corresponding to the monochromatic output of a helium–neon laser, is reported for each of these fuels as a function of temperature. The data indicate that the 3.39 μm cross section values of saturated FAMEs vary linearly with the logarithm of the number of C-H bonds in the molecule. - Highlights: • Infrared spectra of 11 fatty acid methyl esters (C 3 –C 11 ) have been measured. • A linear relationship for predicting 3.39 μm cross section values is proposed. • A molecule’s integrated area is linearly related to its number of C-H bonds. • Mono-unsaturation decreases cross section values

  7. Research on LLCL Filtering Grid - Connected inverter under the Control of PFI

    Science.gov (United States)

    Li, Ren-qing; Zong, Ke-yong; Wang, Yan-ping; Li, Yang; Zhang, Jing

    2018-03-01

    This passage puts forward a kind of LLCL inverter which is based on the proportional feedback integral(PFI) control so as so satisfy the request of the grid-current outputed by the renewable energy generation system. The passage builds the topological graph of grid-connected inverter and makes an analysis of principle of linear superposition aims to reveal the essence of the problem of steady-state error that exists in proportional integral control. We use LLCL filter and the method of passive damping to solve the problem of resonant peak. We make simulation of the grid system with the software named MATLAB/Simulink. The result shows that the grid current enters steady state quickly and in the same time, which has the identical phase and frequency of grid-voltage. The harmonic content in grid current satisfies the request of grid standard.

  8. The spectral characteristics of Gd sub 2 SiO sub 5 :Eu sup 3 sup + in VUV-UV range

    CERN Document Server

    Chen Yong; Wei Ya Guang; Tao Ye

    2002-01-01

    Synchrotron radiation source was used to investigated the spectral characteristics of Gd sub 2 SiO sub 5 :Eu sup 3 sup + in VUV-UV range. The various energy transfers at room temperature and 10 K, including from host or Gd sup 3 sup + ions to Eu sup 3 sup + ions and transfer between Eu sup 3 sup + ions at two different lattice sites, were discussed. In addition the emission spectra under 186 nm and 276 nm excitation were compared from the view of quantum cutting. The results indicate that Gd sub 2 SiO sub 5 :Eu sup 3 sup + is a kind of material with potential high efficiency quantum cutting

  9. Non-LTE Stellar Population Synthesis of Globular Clusters Using Synthetic Integrated Light Spectra. I. Constructing the IL Spectra

    Science.gov (United States)

    Young, Mitchell. E.; Short, C. Ian

    2017-02-01

    We present an investigation of the globular cluster population synthesis method of McWilliam & Bernstein, focusing on the impact of non-LTE (NLTE) modeling effects and color-magnitude diagram (CMD) discretization. Johnson-Cousins-Bessel U - B, B-V, V-I, and J-K colors are produced for 96 synthetic integrated light (IL) spectra with two different discretization prescriptions and three degrees of NLTE treatment. These color values are used to compare NLTE- and LTE-derived population ages. Relative contributions of different spectral types to the IL spectra for different wavebands are measured. IL NLTE spectra are shown to be more luminous in the UV and optical than LTE spectra, but show stronger absorption features in the IR. The main features showing discrepancies between NLTE and LTE IL spectra may be attributed to light metals, primarily Fe I, Ca I, and Ti I, as well as TiO molecular bands. Main-sequence stars are shown to have negligible NLTE effects at IR wavelengths compared to more evolved stars. Photometric color values are shown to vary at the millimagnitude level as a function of CMD discretization. Finer CMD sampling for the upper main sequence and turnoff, base of the red giant branch, and the horizontal branch minimizes this variation. Differences in ages derived from LTE and NLTE IL spectra are found to range from 0.55 to 2.54 Gyr, comparable to the uncertainty in GC ages derived from color indices with observational uncertainties of 0.01 mag, the limiting precision of the Harris catalog.

  10. Coronal magnetic fields inferred from IR wavelength and comparison with EUV observations

    Directory of Open Access Journals (Sweden)

    Y. Liu

    2009-07-01

    Full Text Available Spectropolarimetry using IR wavelength of 1075 nm has been proved to be a powerful tool for directly mapping solar coronal magnetic fields including transverse component directions and line-of-sight component intensities. Solar tomography, or stereoscopy based on EUV observations, can supply 3-D information for some magnetic field lines in bright EUV loops. In a previous paper \\citep{liu08} the locations of the IR emission sources in the 3-D coordinate system were inferred from the comparison between the polarization data and the potential-field-source-surface (PFSS model, for one of five west limb regions in the corona (Lin et al., 2004. The paper shows that the region with the loop system in the active region over the photospheric area with strong magnetic field intensity is the region with a dominant contribution to the observed Stokes signals. So, the inversion of the measured Stokes parameters could be done assuming that most of the signals come from a relatively thin layer over the area with a large photospheric magnetic field strength. Here, the five limb coronal regions are studied together in order to study the spatial correlation between the bright EUV loop features and the inferred IR emission sources. It is found that, for the coronal regions above the stronger photospheric magnetic fields, the locations of the IR emission sources are closer to or more consistent with the bright EUV loop locations than those above weaker photospheric fields. This result suggests that the structures of the coronal magnetic fields observed at IR and EUV wavelengths may be different when weak magnetic fields present there.

  11. Amino acids grafting of Ar+ ions modified PE

    International Nuclear Information System (INIS)

    Svorcik, V.; Hnatowicz, V.; Stopka, P.; Bacakova, L.; Heitz, J.; Oechsner, R.; Ryssel, H.

    2001-01-01

    Polyethylene (PE) was irradiated with 63 keV Ar + ions to the fluences from 1x10 12 to 3x10 15 cm -2 and then grafted at room temperature from water solution with amino acids (alanine, leucine). Using various spectroscopic techniques (UV-VIS, FTIR, RBS and EPR) it was shown that the amino acids penetrate into PE where they are eventually captured either on double bonds or on free radicals created by the ion irradiation. Grafting with amino acids in the whole specimen layer modified by irradiation is observed. The ion-beam-modified and amino-acid grafted PE is supposed to exhibit increased biocompatibility. (author)

  12. A fast VUV light pulser for testing ring-imaging Cerenkov counters

    International Nuclear Information System (INIS)

    Margulies, S.; Ozelis, J.

    1986-01-01

    A simple, fast, VUV light pulser for testing a TMAE-based, time-projection-chamber-type photon detector for a ring-imaging Cerenkov counter is described. The pulser consists of an automobile spark plug fired in a controlled atmosphere by a relaxation oscillator. The resulting VUV spectrum, spark-current pulse, and light pulse were investigated for hydrogen, xenon, krypton, and nitrogen fills. The best pulse (3.5 ns FWHM) was obtained with hydrogen at 60 kPa absolute pressure. Xenon was, generally, unsuitable because it continued to emit light for more than a microsecond after excitation. With krypton and nitrogen, no light was emitted in the wavelength region of interest except for a series of sharp lines attributable to the electrodes

  13. IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy

    Science.gov (United States)

    Bennett, Jacqueline; Forster, Tabetha

    2010-01-01

    As infrared spectroscopy (IR) is frequently used in undergraduate organic chemistry courses, an inductive introduction to IR spectroscopy that uses index cards printed with spectra, structures, and chemical names is described. Groups of students are given an alphabetized deck of these "IR cards" to sort into functional groups. The students then…

  14. AXION DECAY AND ANISOTROPY OF NEAR-IR EXTRAGALACTIC BACKGROUND LIGHT

    Energy Technology Data Exchange (ETDEWEB)

    Gong, Yan; Chen, Xuelei [National Astronomical Observatories, Chinese Academy of Sciences, Beijing, 100012 (China); Cooray, Asantha; Mitchell-Wynne, Ketron [Department of Physics and Astronomy, University of California, Irvine, CA 92697 (United States); Zemcov, Michael [Center for Detectors, School of Physics and Astronomy, Rochester Institute of Technology, Rochester, NY 14623 (United States); Smidt, Joseph [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    2016-07-10

    The extragalactic background light (EBL) is composed of the cumulative radiation from all galaxies and active galactic nuclei over cosmic history. In addition to point sources, the EBL also contains information from diffuse sources of radiation. The angular power spectra of the near-infrared intensities could contain additional signals, and a complete understanding of the nature of the infrared (IR) background is still lacking in the literature. Here we explore the constraints that can be placed on particle decays, especially candidate dark matter (DM) models involving axions that trace DM halos of galaxies. Axions with a mass around a few electronvolts will decay via two photons with wavelengths in the near-IR band and will leave a signature in the IR background intensity power spectrum. Using recent power spectra measurements from the Hubble Space Telescope and the Cosmic Infrared Background Experiment, we find that the 0.6–1.6 μ m power spectra can be explained by axions with masses around 4 eV. The total axion abundance Ω{sub a} ≃ 0.05, and it is comparable to the baryon density of the universe. The suggested mean axion mass and abundance are not ruled out by existing cosmological observations. Interestingly, the axion model with a mass distribution is preferred by the data, which cannot be explained by the standard quantum chromodynamics theory and needs further discussion.

  15. Determination of risk identification process employed by NHS for a PFI hospital project in the UK

    Directory of Open Access Journals (Sweden)

    F. E. Mohamed Ghazali

    2009-12-01

    Full Text Available Long-term concession contracts associated with Private Finance Initiative (PFI projects, such as National Health Service (NHS hospitals, are subject to substantial risks, which may not only emerge from project activities such as design and construction, but also from global issues beyond the control of project parties, such as commercial, legal and political risks. Therefore, the principal parties involved must manage risks effectively and efficiently, as early as the project initiation stage, in order to ensure a successful delivery. The aim of this paper is to examine the risk identification process of the NHS PFI hospital in the UK, as a case study, in order to determine the techniques used in risk identification, and their significance, based on estimated probabilities of occurrence. These objectives were achieved through interviews with key personnel within the NHS Trust involved. Results found the sole technique used in risk identification to be brainstorming, through which more than thirty risks were identified and classified under six risk categories: planning, pre-commissioning, design, land purchasing, construction and operation. Thirteen risks were identified as significant based on their estimated probability of occurrence had the project been developed via public procurement. The results of this research will enable public sector clients like the NHS Trust to not only identify the significant risks, which will allow them to focus more attention on developing appropriate mitigation strategies and contingency plans, but also to improve its risk identification process through the use of other techniques in order to support findings from the brainstorming process.

  16. FORMATION OF S-BEARING SPECIES BY VUV/EUV IRRADIATION OF H2S-CONTAINING ICE MIXTURES: PHOTON ENERGY AND CARBON SOURCE EFFECTS

    International Nuclear Information System (INIS)

    Chen, Y.-J.; Juang, K.-J.; Qiu, J.-M.; Chu, C.-C.; Yih, T.-S.; Nuevo, M.; Jiménez-Escobar, A.; Muñoz Caro, G. M.; Wu, C.-Y. R.; Fung, H.-S.; Ip, W.-H.

    2015-01-01

    Carbonyl sulfide (OCS) is a key molecule in astrobiology that acts as a catalyst in peptide synthesis by coupling amino acids. Experimental studies suggest that hydrogen sulfide (H 2 S), a precursor of OCS, could be present in astrophysical environments. In the present study, we used a microwave-discharge hydrogen-flow lamp, simulating the interstellar UV field, and a monochromatic synchrotron light beam to irradiate CO:H 2 S and CO 2 :H 2 S ice mixtures at 14 K with vacuum ultraviolet (VUV) or extreme ultraviolet (EUV) photons in order to study the effect of the photon energy and carbon source on the formation mechanisms and production yields of S-containing products (CS 2 , OCS, SO 2 , etc.). Results show that (1) the photo-induced OCS production efficiency in CO:H 2 S ice mixtures is higher than that of CO 2 :H 2 S ice mixtures; (2) a lower concentration of H 2 S enhances the production efficiency of OCS in both ice mixtures; and (3) the formation pathways of CS 2 differ significantly upon VUV and EUV irradiations. Furthermore, CS 2 was produced only after VUV photoprocessing of CO:H 2 S ices, while the VUV-induced production of SO 2 occurred only in CO 2 :H 2 S ice mixtures. More generally, the production yields of OCS, H 2 S 2 , and CS 2 were studied as a function of the irradiation photon energy. Heavy S-bearing compounds were also observed using mass spectrometry during the warm-up of VUV/EUV-irradiated CO:H 2 S ice mixtures. The presence of S-polymers in dust grains may account for the missing sulfur in dense clouds and circumstellar environments

  17. Combined UV-C/H2O2-VUV processes for the treatment of an actual slaughterhouse wastewater.

    Science.gov (United States)

    Naderi, Kambiz Vaezzadeh; Bustillo-Lecompte, Ciro Fernando; Mehrvar, Mehrab; Abdekhodaie, Mohammad Jafar

    2017-05-04

    In this study, a three-factor, three-level Box-Behnken design with response surface methodology were used to maximize the TOC removal and minimize the H 2 O 2 residual in the effluent of the combined UV-C/H 2 O 2 -VUV system for the treatment of an actual slaughterhouse wastewater (SWW) collected from one of the meat processing plants in Ontario, Canada. The irradiation time and the initial concentrations of total organic carbon (TOC o ) and hydrogen peroxide (H 2 O 2o ) were the three predictors, as independent variables, studied in the design of experiments. The multiple response approach was used to obtain desirability response surfaces at the optimum factor settings. Subsequently, the optimum conditions to achieve the maximum percentage TOC removal of 46.19% and minimum H 2 O 2 residual of 1.05% were TOC o of 213 mg L -1 , H 2 O 2o of 450 mg L -1 , and irradiation time of 9 min. The attained optimal operating conditions were validated with a complementary test. Consequently, the TOC removal of 45.68% and H 2 O 2 residual of 1.03% were achieved experimentally, confirming the statistical model reliability. Three individual processes, VUV alone, VUV/H 2 O 2 , and UV-C/H 2 O 2 , were also evaluated to compare their performance for the treatment of the actual SWW using the optimum parameters obtained in combined UV-C/H 2 O 2 -VUV processes. Results confirmed that an adequate combination of the UV-C/H 2 O 2 -VUV processes is essential for an optimized TOC removal and H 2 O 2 residual. Finally, respirometry analyses were also performed to evaluate the biodegradability of the SWW and the BOD removal efficiency of the combined UV-C/H 2 O 2 -VUV processes.

  18. Intrinsic Property Forecast Index (iPFI) as a Rule of Thumb for Medicinal Chemists to Remove a Phototoxicity Liability.

    Science.gov (United States)

    Fournier, Jean-François; Bouix-Peter, Claire; Duvert, Denis; Luzy, Anne-Pascale; Ouvry, Gilles

    2018-04-12

    Phototoxicity occurs when UV irradiation causes otherwise benign compounds to become irritant, sensitizers, or even genotoxic. This toxicity is particularly a concern after topical application and in dermatological programs where skin irritation can be incompatible with the desired therapeutic outcome. This brief article establishes that the intrinsic property forecast index (iPFI) can be used to evaluate the probability of a compound being phototoxic and gives medicinal chemists a practical tool to handle this liability.

  19. New infrared observations of IRS 1, IRS 3, and the adjacent nebula in the OMC-2 cluster

    International Nuclear Information System (INIS)

    Pendelton, Y.; Werner, M.; Dinerstein, H.

    1984-01-01

    Recent reports show that near infrared reflection nebulae are often observed around embedded protostellar objects. New observations are here reported of the infrared cluster of low luminosity protostars in Orion Molecular Cloud 2 (OMC2). It has been determined that the asymmetric distribution of the extended emission seen about IRS1 is in fact another infrared reflection nebula. Observations of near infrared polarimetry, photometry, and spectrophotometry were carried out at the NASA Infrared Telescope Facility October 1982 and January 1983. (author)

  20. MID-INFRARED ATOMIC FINE-STRUCTURE EMISSION-LINE SPECTRA OF LUMINOUS INFRARED GALAXIES: SPITZER/IRS SPECTRA OF THE GOALS SAMPLE

    Energy Technology Data Exchange (ETDEWEB)

    Inami, H. [National Optical Astronomy Observatory, Tucson, AZ 85719 (United States); Armus, L.; Stierwalt, S.; Díaz-Santos, T.; Surace, J.; Howell, J.; Marshall, J. [Spitzer Science Center, California Institute of Technology, CA 91125 (United States); Charmandaris, V. [Department of Physics and Institute of Theoretical and Computational Physics, University of Crete, GR-71003 Heraklion (Greece); Groves, B. [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany); Kewley, L. [Research School of Astronomy and Astrophysics, The Australian National University, Cotter Road, Weston Creek, ACT 2611 (Australia); Petric, A. [Department of Astronomy, California Institute of Technology, MS 320-47, Pasadena, CA 91125 (United States); Rich, J. [The Observatories, Carnegie Institute of Washington, 813 Santa Barbara Street, Pasadena, CA 91101 (United States); Haan, S. [CSIRO Astronomy and Space Science, Marsfield, NSW 2122 (Australia); Evans, A. S. [Department of Astronomy, University of Virginia, P.O. Box 400325, Charlottesville, VA 22904 (United States); Mazzarella, J.; Lord, S. [Infrared Processing and Analysis Center, MS 100-22, California Institute of Technology, Pasadena, CA 91125 (United States); Appleton, P. [NASA Herschel Science Center, 770 South Wilson Avenue, Pasadena, CA 91125 (United States); Spoon, H. [Astronomy Department, Cornell University, Ithaca, NY 14853 (United States); Frayer, D. [National Radio Astronomy Observatory, P.O. Box 2, Green Bank, WV 24944 (United States); Matsuhara, H., E-mail: inami@noao.edu [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency (Japan); and others

    2013-11-10

    We present the data and our analysis of mid-infrared atomic fine-structure emission lines detected in Spitzer/Infrared Spectrograph high-resolution spectra of 202 local Luminous Infrared Galaxies (LIRGs) observed as part of the Great Observatories All-sky LIRG Survey (GOALS). We readily detect emission lines of [S IV], [Ne II], [Ne V], [Ne III], [S III]{sub 18.7{sub μm}}, [O IV], [Fe II], [S III]{sub 33.5{sub μm}}, and [Si II]. More than 75% of these galaxies are classified as starburst-dominated sources in the mid-infrared, based on the [Ne V]/[Ne II] line flux ratios and equivalent width of the 6.2 μm polycyclic aromatic hydrocarbon feature. We compare ratios of the emission-line fluxes to those predicted from stellar photo-ionization and shock-ionization models to constrain the physical and chemical properties of the gas in the starburst LIRG nuclei. Comparing the [S IV]/[Ne II] and [Ne III]/[Ne II] line ratios to the Starburst99-Mappings III models with an instantaneous burst history, the emission-line ratios suggest that the nuclear starbursts in our LIRGs have ages of 1-4.5 Myr, metallicities of 1-2 Z{sub ☉}, and ionization parameters of 2-8 × 10{sup 7} cm s{sup –1}. Based on the [S III]{sub 33.5{sub μm}}/[S III]{sub 18.7{sub μm}} ratios, the electron density in LIRG nuclei is typically one to a few hundred cm{sup –3}, with a median electron density of ∼300 cm{sup –3}, for those sources above the low density limit for these lines. We also find that strong shocks are likely present in 10 starburst-dominated sources of our sample. A significant fraction of the GOALS sources (80) have resolved neon emission-line profiles (FWHM ≥600 km s{sup –1}) and five show clear differences in the velocities of the [Ne III] or [Ne V] emission lines, relative to [Ne II], of more than 200 km s{sup –1}. Furthermore, six starburst and five active galactic nucleus dominated LIRGs show a clear trend of increasing line width with ionization potential

  1. 2D IR spectra of cyanide in water investigated by molecular dynamics simulations

    Science.gov (United States)

    Lee, Myung Won; Carr, Joshua K.; Göllner, Michael; Hamm, Peter; Meuwly, Markus

    2013-01-01

    Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN− solvated in D2O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN− molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN− and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN− is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm−1 vs. 14.9 cm−1) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.

  2. Time resolved 3D momentum imaging of ultrafast dynamics by coherent VUV-XUV radiation

    Energy Technology Data Exchange (ETDEWEB)

    Sturm, F. P., E-mail: fpsturm@lbl.gov [Ultrafast X-Ray Science Lab, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Institut für Kernphysik, Universität Frankfurt, Max-von-Laue Str. 1, D-60438 Frankfurt (Germany); Wright, T. W.; Ray, D.; Zalyubovskaya, I.; Shivaram, N.; Slaughter, D. S.; Belkacem, A.; Weber, Th. [Ultrafast X-Ray Science Lab, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Ranitovic, P. [Ultrafast X-Ray Science Lab, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); ELI-ALPS, ELI-Hu Nkft, Dugonics ter 13, Szeged H6720 (Hungary)

    2016-06-15

    We present a new experimental setup for measuring ultrafast nuclear and electron dynamics of molecules after photo-excitation and ionization. We combine a high flux femtosecond vacuum ultraviolet (VUV) and extreme ultraviolet (XUV) source with an internally cold molecular beam and a 3D momentum imaging particle spectrometer to measure electrons and ions in coincidence. We describe a variety of tools developed to perform pump-probe studies in the VUV-XUV spectrum and to modify and characterize the photon beam. First benchmark experiments are presented to demonstrate the capabilities of the system.

  3. Regioselective aromatic substitution reactions of cyclometalated Ir(III) complexes: synthesis and photochemical properties of substituted Ir(III) complexes that exhibit blue, green, and red color luminescence emission.

    Science.gov (United States)

    Aoki, Shin; Matsuo, Yasuki; Ogura, Shiori; Ohwada, Hiroki; Hisamatsu, Yosuke; Moromizato, Shinsuke; Shiro, Motoo; Kitamura, Masanori

    2011-02-07

    In this manuscript, the regioselective halogenation, nitration, formylation, and acylation of Ir(tpy)(3) and Ir(ppy)(3) (tpy = 2-(4'-tolyl)pyridine and ppy = 2-phenylpyridine) and the subsequent conversions are described. During attempted bromination of the three methyl groups in fac-Ir(tpy)(3) using N-bromosuccinimide (NBS) and benzoyl peroxide (BPO), three protons at the 5'-position (p-position with respect to the C-Ir bond) of phenyl rings in tpy units were substituted by Br, as confirmed by (1)H NMR spectra, mass spectra, and X-ray crystal structure analysis. It is suggested that such substitution reactions of Ir complexes proceed via an ionic mechanism rather than a radical mechanism. UV-vis and luminescence spectra of the substituted Ir(III) complexes are reported. The introduction of electron-withdrawing groups such as CN and CHO groups at the 5'-position of tpy induces a blue shift of luminescence emission to about 480 nm, and the introduction of electron-donating groups such as an amino group results in a red shift to about 600 nm. A reversible change of emission for the 5'-amino derivative of Ir(tpy)(3), Ir(atpy)(3), between red and green occurs upon protonation and deprotonation.

  4. FORMATION OF S-BEARING SPECIES BY VUV/EUV IRRADIATION OF H{sub 2}S-CONTAINING ICE MIXTURES: PHOTON ENERGY AND CARBON SOURCE EFFECTS

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Y.-J.; Juang, K.-J.; Qiu, J.-M.; Chu, C.-C.; Yih, T.-S. [Department of Physics, National Central University, Jhongli City, Taoyuan County 32054, Taiwan (China); Nuevo, M. [NASA Ames Research Center, Moffett Field, CA 94035 (United States); Jiménez-Escobar, A.; Muñoz Caro, G. M. [Centro de Astrobiología, INTA-CSIC, Torrejón de Ardoz, E-28850 Madrid (Spain); Wu, C.-Y. R. [Space Sciences Center and Department of Physics and Astronomy, University of Southern California, Los Angeles, CA 90089-1341 (United States); Fung, H.-S. [National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan (China); Ip, W.-H. [Graduate Institute of Astronomy, National Central University, Jhongli City, Taoyuan County 32049, Taiwan (China)

    2015-01-10

    Carbonyl sulfide (OCS) is a key molecule in astrobiology that acts as a catalyst in peptide synthesis by coupling amino acids. Experimental studies suggest that hydrogen sulfide (H{sub 2}S), a precursor of OCS, could be present in astrophysical environments. In the present study, we used a microwave-discharge hydrogen-flow lamp, simulating the interstellar UV field, and a monochromatic synchrotron light beam to irradiate CO:H{sub 2}S and CO{sub 2}:H{sub 2}S ice mixtures at 14 K with vacuum ultraviolet (VUV) or extreme ultraviolet (EUV) photons in order to study the effect of the photon energy and carbon source on the formation mechanisms and production yields of S-containing products (CS{sub 2}, OCS, SO{sub 2}, etc.). Results show that (1) the photo-induced OCS production efficiency in CO:H{sub 2}S ice mixtures is higher than that of CO{sub 2}:H{sub 2}S ice mixtures; (2) a lower concentration of H{sub 2}S enhances the production efficiency of OCS in both ice mixtures; and (3) the formation pathways of CS{sub 2} differ significantly upon VUV and EUV irradiations. Furthermore, CS{sub 2} was produced only after VUV photoprocessing of CO:H{sub 2}S ices, while the VUV-induced production of SO{sub 2} occurred only in CO{sub 2}:H{sub 2}S ice mixtures. More generally, the production yields of OCS, H{sub 2}S{sub 2}, and CS{sub 2} were studied as a function of the irradiation photon energy. Heavy S-bearing compounds were also observed using mass spectrometry during the warm-up of VUV/EUV-irradiated CO:H{sub 2}S ice mixtures. The presence of S-polymers in dust grains may account for the missing sulfur in dense clouds and circumstellar environments.

  5. HIGH RESOLUTION OPTICAL AND NIR SPECTRA OF HBC 722

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jeong-Eun; Park, Sunkyung [School of Space Research, Kyung Hee University, 1732 Deogyeong-daero, Giheung-gu, Yongin-si, Gyeonggi-do 446-701 (Korea, Republic of); Green, Joel D.; Cochran, William D. [Department of Astronomy, University of Texas at Austin, TX (United States); Kang, Wonseok; Lee, Sang-Gak [National Youth Space Center, 200 Deokheungyangjjok-gil, Dongil-myeon, Goheung-gun, Jeollanam-do 548-951 (Korea, Republic of); Sung, Hyun-Il, E-mail: jeongeun.lee@khu.ac.kr, E-mail: sunkyung@khu.ac.kr, E-mail: joel@astro.as.utexas.edu, E-mail: wdc@astro.as.utexas.edu, E-mail: wskang@kywa.or.kr, E-mail: sanggak@kywa.or.kr, E-mail: hisung@kasi.re.kr [Korea Astronomy and Space Science Institute, 776 Daedeok-daero, Yuseong-gu, Daejeon 305-348 (Korea, Republic of)

    2015-07-01

    We present the results of high resolution (R ≥ 30,000) optical and near-IR spectroscopic monitoring observations of HBC 722, a recent FU Orionis object that underwent an accretion burst in 2010. We observed HBC 722 in the optical/near-IR with the Bohyunsan Optical Echelle Spectrograph, Hobby–Eberly Telescope-HRS, and Immersion Grating Infrared Spectrograph, at various points in the outburst. We found atomic lines with strongly blueshifted absorption features or P Cygni profiles, both evidence of a wind driven by the accretion. Some lines show a broad double-peaked absorption feature, evidence of disk rotation. However, the wind-driven and disk-driven spectroscopic features are anti-correlated in time; the disk features became strong as the wind features disappeared. This anti-correlation might indicate that the rebuilding of the inner disk was interrupted by the wind pressure during the first 2 years. The half-width at half-depth of the double-peaked profiles decreases with wavelength, indicative of the Keplerian rotation; the optical spectra with the disk feature are fitted by a G5 template stellar spectrum convolved with a rotation velocity of 70 km s{sup −1} while the near-IR disk features are fitted by a K5 template stellar spectrum convolved with a rotation velocity of 50 km s{sup −1}. Therefore, the optical and near-IR spectra seem to trace the disk at 39 and 76 R{sub ⊙}, respectively. We fit a power-law temperature distribution in the disk, finding an index of 0.8, comparable to optically thick accretion disk models.

  6. Experience with the UHV box coater and the evaporation procedure for VUV reflective coatings on the HADES RICH mirror

    CERN Document Server

    Maier-Komor, P; Wieser, J; Ulrich, A

    1999-01-01

    An UHV box coater was set up for the deposition of highly reflective layers in the vacuum ultraviolet (VUV) wavelength range on large-area mirror substrates. The VUV mirrors are needed for the ring imaging Cherenkov (RICH) detector of the high-acceptance di-electron spectrometer (HADES). The complete dry vacuum system is described. The spatial deposition distribution from the evaporation sources was measured. The reflectivity of the Al mirror layer was optimized for the wavelength range of 145-210 nm by varying the thickness of the MgF sub 2 protective layer. The setup for measuring the reflectivity in the VUV range is described and reflectivity data are presented.

  7. Fluctuation measurements at c/ωpe spatial scales in a tokamak

    International Nuclear Information System (INIS)

    Haines, E.J.; Tan, I.H.; Prager, S.C.

    1994-07-01

    Magnetic and electrostatic fluctuations have been measured at the short scale length of the collisionless skin depth (c/ω pe using small magnetic and electrostatic probes in the Tokapole II tokamak. For certain conditions and at high frequency (MHz range) the amplitude is observed to increase as wavelength is decreased toward the c/ω pe scale. Wavelength dependence is inferred from measurements with probes of varying sizes. The amplitude of the turbulence at the c/ω pe scale is smaller than the dominant low frequency turbulence, and is thus not relevant to transport in Tokapole II. Comparison with theoretical treatments of c/ω pe turbulence is discussed

  8. Au-nanoparticles grafted on plasma treated PE

    International Nuclear Information System (INIS)

    Svorcik, V.; Chaloupka, A.; Rezanka, P.; Slepicka, P.; Kolska, Z.; Kasalkova, N.; Hubacek, T.; Siegel, J.

    2010-01-01

    Polyethylene (PE) surface was treated with Ar plasma. Activated surface was grafted from methanol solution of 1,2-ethanedithiol. Then the sample was immersed into freshly prepared colloid solution of Au-nanoparticles. Finally Au layer was sputtered on the samples. Properties of the modified PE were studied using various methods: AFM, EPR, RBS and nanoindentation. It was shown that the plasma treatment results in degradation of polymer chain (AFM) and creation of free radicals by EPR. After grafting with dithiol, the concentration of free radicals declines. The presence of Au and S in the surface layer after the coating with Au-nanoparticles was proved by RBS. Plasma treatment changes PE surface morphology and increases surface roughness, too. Another significant change in surface morphology and roughness was observed after deposition of Au-nanoparticles. Nanoindentation measurements show that the grafting with Au-nanoparticles increases adhesion of subsequently sputtered Au layer.

  9. Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminobenzoates

    Science.gov (United States)

    Samsonowicz, M.; Świsłocka, R.; Regulska, E.; Lewandowski, W.

    2008-09-01

    The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-aminobenzoic acid was studied by the methods of molecular spectroscopy. The vibrational (FT-IR, FT-Raman) and NMR ( 1H and 13C) spectra for 2-aminobenzoic acid and its alkali metal salts were recorded. The assignment of vibrational spectra was done on the basis of literature data, theoretical calculations and our previous experience. Characteristic shifts of bands and changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons ( 1H NMR) and carbons ( 13C NMR) in the series of studied alkali metal 2-aminobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G ∗∗ basis set. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and Raman spectra were obtained. The calculated parameters were compared to experimental characteristic of studied compounds.

  10. CMFD simulation of ERCOSAM PANDA spray tests PE1 and PE2

    Energy Technology Data Exchange (ETDEWEB)

    Filippov, A., E-mail: phil@ibrae.ac.ru [Nuclear Safety Institute of the Russian Academy of Sciences (IBRAE RAN) (Russian Federation); Moscow Institute of Physics and Technology (Russian Federation); Grigoryev, S. [Nuclear Safety Institute of the Russian Academy of Sciences (IBRAE RAN) (Russian Federation); Moscow Institute of Physics and Technology (Russian Federation); Drobyshevsky, N.; Kiselev, A.; Shyukin, A.; Yudina, T. [Nuclear Safety Institute of the Russian Academy of Sciences (IBRAE RAN) (Russian Federation)

    2016-04-01

    Highlights: • Successful modeling of gas mixtures and droplet flows in multicompartment system. • For pressure, modeling of gas-wall heat transfer (and heat radiation) is important. • Dependence of gas mixing time in spray vessel on the used nozzle may be essential. • Penetration of helium-enriched mixture into another vessel due to spray operation. • Effect on pressure of sump re-evaporation and gas heating (by walls) during spray. - Abstract: The ERCOSAM project (together with the SAMARA project) includes a set of multi-stage experiments carried out at different thermal-hydraulics facilities (TOSQAN, MISTRA, PANDA, SPOT) and their numerical simulation. The test sequences aim to investigate hydrogen concentration build-up and stratification during a postulated severe accident as well as the effect of activation of Severe Accident Management systems (SAMs) on stratification. At the initial Phases I–III of the tests stratification of the injected light gases (steam, helium) is established, pressure increases. The models of SAMs are activated at the final Phase IV. In the paper, two spray tests PE1 and PE2 performed at PANDA facility are numerically investigated aiming for code validation (FLUENT) and better understanding of physical processes. Phases I–IV of the tests were simulated. A satisfactory agreement with the experimental results on gas component mole fractions was obtained. The reasons of obtained some discrepancies in pressure and temperature were studied in multivariate calculations and discussed in the paper. The tests PE1 and PE2 were performed with different spray nozzles and initial conditions. In simulation that resulted in different flow patterns during spray operation. The sensitivity to nozzle angle and some other input parameters was investigated. Possible factors of depressurization rate caused by spray operation were also studied. The key features observed in the experiments and obtained numerically being of interest in terms of

  11. Probing colliding Calcium plasmas with emission and VUV absorption imaging

    International Nuclear Information System (INIS)

    Kavanagh, K.D.; Hirsch, J.S.; Kennedy, E.T.; Costello, T.; Poletto, L.; Nicolosi, P.

    2004-01-01

    Full text: Laser produced plasmas are formed when a short pulse and high power laser is focused onto a surface. Applications range from VUV/X-ray sources for lithography, microscopy and radiography to X-ray lasers, thin film deposition, analytical spectroscopy and electron/ion beam generation (and even acceleration). A battery of particle and optical techniques are now used to diagnose laser plasmas. One highly successful technique is gated-CCD (Charged Coupled Device) imaging of plasma plumes. It provides critical data on the early (creation) and late (expansion) phases of plasma plumes. However, this technique is limited to detecting only the excited (emitting) species in the plume. Recently, we developed a vacuum-UV (VUV) photoabsorption imaging facility called VPIF which enables one can track the evolution of dark plume matter or non-emitting plasma species residing in ground and metastable states. Although much is known about the dynamics of single laser plasma plumes expanding freely, little is known about the overlap between colliding plasma plumes. We are currently performing combined conventional gated CCD imaging and spectroscopy with VUV absorption imaging to map the evolution of the overlap volume of two colliding and interpenetrating plasma plumes. We are specifically tracking ground state singly ionized calcium in the plasmas by tuning into the inner shell 3p to 3d transition at 33.2 eV while the excited state species are tracked using transitions in the UV -NIR spectral range. The experiment may be cast as a model system for atmospheric and/or astrophysical colliding systems, e.g., when tracer elements are injected into supersonic winds at high altitude or when supernovae eject plasma into the solar wind

  12. Determination of ionization energies of CnN (n=4-12): Vacuum-ultraviolet (VUV) photoionization experiments and theoretical calculations

    International Nuclear Information System (INIS)

    Kostko, Oleg; Zhou, Jia; Sun, Bian Jian; Lie, Jie Shiuan; Chang, Agnes H.H.; Kaiser, Ralf I.; Ahmed, Musahid

    2010-01-01

    Results from single photon vacuum ultraviolet photoionization of astrophysically relevant CnN clusters, n = 4 - 12, in the photon energy range of 8.0 eV to 12.8 eV are presented. The experimental photoionization efficiency curves, combined with electronic structure calculations, provide improved ionization energies of the CnN species. A search through numerous nitrogen-terminated CnN isomers for n=4-9 indicates that the linear isomer has the lowest energy, and therefore should be the most abundant isomer in the molecular beam. Comparison with calculated results also shed light on the energetics of the linear CnN clusters, particularly in the trends of the even-carbon and the odd-carbon series. These results can help guide the search of potential astronomical observations of these neutral molecules together with their cations in highly ionized regions or regions with a high UV/VUV photon flux (ranging from the visible to VUV with flux maxima in the Lyman-a region) in the interstellar medium.

  13. X ray spectra of X Per. [oso-8 observations

    Science.gov (United States)

    Becker, R. H.; Boldt, E. A.; Holt, S. S.; Pravdo, S. H.; Robinson-Saba, J.; Serlemitsos, P. J.; Swank, J. H.

    1978-01-01

    The cosmic X-ray spectroscopy experiment on OSO-8 observed X Per for twenty days during two observations in Feb. 1976 and Feb. 1977. The spectrum of X Per varies in phase with its 13.9 min period, hardening significantly at X-ray minimum. Unlike other X-ray binary pulsar spectra, X Per's spectra do not exhibit iron line emission or strong absorption features. The data show no evidence for a 22 hour periodicity in the X-ray intensity of X Per. These results indicate that the X-ray emission from X Per may be originating from a neutron star in a low density region far from the optically identified Be star.

  14. Interpretation of IR and Raman spectra of dopamine neurotransmitter and effect of hydrogen bond in HCl

    Science.gov (United States)

    Yadav, T.; Mukherjee, V.

    2018-05-01

    The potential energy scanning with respect to the different dihedral angles were performed to search possible numbers of dopamine (neutral) conformers and further, fifteen conformers of dopamine were identified on the basis of energy minima. Vibrational frequencies were calculated for all the conformers of dopamine. Density functional theory was employed to carry out all the computations. The exchange correlation functional B3LYP and the basis set 6-31++G(d,p) were included in DFT calculation. The FTIR and FT-Raman spectra of dopamine hydrochloride were also recorded in the spectral region 400-4000 cm-1 and 50-4000 cm-1 respectively. The normal coordinate analysis was also performed to scale DFT calculated force constants and to calculate potential energy distributions. The detailed vibrational spectral analysis and the assignments of the bands, done on the best-fit basis comparison of the experimentally obtained and theoretically calculated IR and Raman spectra, match quite well indicating DFT calculations as very accurate source of normal mode assignments. The interaction of the most stable conformer of dopamine with HCl was also studied to know the effect of hydrogen bond on its geometry and dynamics. The stability of the dopamine in isolated and protonated forms arising from hyperconjugative interactions was also analyzed by natural bond orbital analysis.

  15. Pressure-modulation dynamic attenuated-total-reflectance (ATR) FT-IR spectroscopy

    Science.gov (United States)

    Marcott, C.; Story, G. M.; Noda, I.; Bibby, A.; Manning, C. J.

    1998-06-01

    A single-reflectance attenuated-total-reflectance (ATR) accessory with a diamond internal-reflection element was modified by the addition of a piezoelectric transducer. Initial dynamic pressure-modulation experiments have been performed in the sample compartment of a step-scanning FT-IR spectrometer. A sinusoidal pressure modulation applied to samples of isotactic polypropylene and linear low density polyethylene resulted in dynamic responses which appear to be similar to those observed in previous dynamic 2D IR experiments. Preliminary pressure-modulation dynamic ATR results are also reported for a styrene-butadiene-styrene triblock copolymer. The new method has the advantages that a much wider variety of sample types and geometries can be studied and less sample preparation is required. Dynamic 2D IR experiments carried out by ATR no longer require thin films of large area and sufficient strength to withstand the dynamic strain applied by a rheometer. The ability to obtain dynamic IR spectroscopic information from a wider variety of sample types and thicknesses would greatly expand the amount of useful information that could be extracted from normally complicated, highly overlapped IR spectra.

  16. Synchrotron far-IR RAIRS studies of interfaces created by polyfunctional organic molecules at defined metal surfaces

    International Nuclear Information System (INIS)

    Raval, R.; Williams, J.; Roberts, A.J.; Nunney, T.S.; Surman, M.

    1998-01-01

    Far-IR Reflection Absorption Infrared Spectroscopy (RAIRS) has been used to probe sub monolayers and multilayers of polyfunctional organic ad layers deposited under clean controlled conditions on small-area single-crystal surfaces, using the newly commissioned Daresbury 13.3 far-IR synchrotron beamline. It's shown that the current performance of the beamline allows to monitor fractions of monolayers of formate species on Cu(110), formed at 300 K from the deprotonation of formic acid. Two distinct vCu-O vibrations are observed for coverages up to 0.25 monolayer. The paper attributes the two bands to at least two chemically distinct species, each possessing a local site symmetry of C 2v and bonded to the metal surface via the two oxygen atoms. The two types of formate species are thought to arise from local density fluctuations in formate coverage across the ad layer which leads to local changes in the Cu-O bond. In additions, it's reported far-IR RAIRS spectra of bio molecule/metal interfaces created by depositing thin films (3-10 layers) of the chiral amino-acid, L-methionine, on Cu(110) at 300 K. The multilayer spectra closely resemble the far-IR spectra obtained from crystalline L-methionine, suggesting that the thin layer consists of the zwitterionic species. These thin bio films are stable on the surface to >330 K. No growth of metal-ligand vibrations in the multilayer phase is observed, demonstrating that corrosive chemisorption processes that create Cu-methionine complexes in the multilayer by leaching of surface Cu atoms do not occur in these conditions

  17. Artificial neural networks as a tool for identity confirmation of infrared spectra

    NARCIS (Netherlands)

    Visser T; Luinge HJ; LOC

    1995-01-01

    Onderzoek is uitgevoerd naar de bruikbaarheid van kunstmatige neurale netwerken als criterium voor de identiteitsbevestiging van infrarood-(IR) spectra. Doel van het onderzoek is de identificatie van spectra met hoge ruisniveaus, verkregen met behulp van gecombineeerde gaschromatografie (GC)IR

  18. Study of the absorption and energy transfer processes in inorganic luminescent materials in the UV and VUV region; Etude des processus d`absorption et de transfert d`energie au sein de materiaux inorganiques luminescents dans le domaine UV et VUV

    Energy Technology Data Exchange (ETDEWEB)

    Mayolet, A

    1995-11-29

    In order to find a green emitting phosphor showing high quantum efficiency and a short decay time which can be used in the color Plasma Display Panels developed by Thomson-TTE-TIV company, a VUV spectrophotometer built at IPN Orsay, using the synchrotron radiation from the SUPER-ACO storage ring as an excitation source, allow us the simultaneous recording of the luminescence excitation and diffuse reflectivity spectra of the inorganic compounds in the UV-VUV range. In addition, this experimental set-up enable us to determine the luminescence quantum efficiency of phosphors in the whole energy range of investigation. The chemical synthesis of rare-earth ortho-- and metaborate and rare-earth ortho- and metaphosphate doped with trivalent lanthanide ions cerium, praseodymium, europium and terbium have been made. The energy variation of the thresholds of the luminescence excitation mechanisms in function of the nature and the structure of the host matrix is discussed. We have determined the influence of the nephelauxetic effect and the crystal field intensity on the energy of the f-d inter-configuration transitions. The variation of the luminescence quantum efficiency of the dopant ion is interpreted through the `impurity bound exciton` model. The systematic comparison of the cerium and terbium trivalent ions spectroscopic properties in the Y(AG)G host lattice series stands to reason that the self-ionized state of the luminescent center plays an important role in the rate of the non radiative relaxation. It is the redox power of the host matrix which imposes to the luminescent center, the energy of this state. (author) 134 refs.

  19. Hydrocarbons in interstellar ice analogues : UV-vis spectroscopy and VUV photochemistry

    NARCIS (Netherlands)

    Cuylle, Steven Hendrik

    2015-01-01

    This thesis treats the chemical behaviour of carbonaceous molecules in water-dominated interstellar ices. VUV photons are considered as the chemical trigger to induce solid state chemistry as it is omnipresent. Lyman- radiation occurs even in dense molecular clouds as a result of cosmic ray

  20. Study of the absorption and energy transfer processes in inorganic luminescent materials in the UV and VUV region

    International Nuclear Information System (INIS)

    Mayolet, A.

    1995-01-01

    In order to find a green emitting phosphor showing high quantum efficiency and a short decay time which can be used in the color Plasma Display Panels developed by Thomson-TTE-TIV company, a VUV spectrophotometer built at IPN Orsay, using the synchrotron radiation from the SUPER-ACO storage ring as an excitation source, allow us the simultaneous recording of the luminescence excitation and diffuse reflectivity spectra of the inorganic compounds in the UV-VUV range. In addition, this experimental set-up enable us to determine the luminescence quantum efficiency of phosphors in the whole energy range of investigation. The chemical synthesis of rare-earth ortho-- and metaborate and rare-earth ortho- and metaphosphate doped with trivalent lanthanide ions cerium, praseodymium, europium and terbium have been made. The energy variation of the thresholds of the luminescence excitation mechanisms in function of the nature and the structure of the host matrix is discussed. We have determined the influence of the nephelauxetic effect and the crystal field intensity on the energy of the f-d inter-configuration transitions. The variation of the luminescence quantum efficiency of the dopant ion is interpreted through the 'impurity bound exciton' model. The systematic comparison of the cerium and terbium trivalent ions spectroscopic properties in the Y(AG)G host lattice series stands to reason that the self-ionized state of the luminescent center plays an important role in the rate of the non radiative relaxation. It is the redox power of the host matrix which imposes to the luminescent center, the energy of this state. (author)

  1. Rapid identification of Chinese Sauce liquor from different fermentation positions with FT-IR spectroscopy

    Science.gov (United States)

    Li, Changwen; Wei, Jiping; Zhou, Qun; Sun, Suqin

    2008-07-01

    FT-IR and two-dimensional correlation spectroscopy (2D-IR) technology were applied to discriminate Chinese Sauce liquor from different fermentation positions (top, middle and bottom of fermentation cellar) for the first time. The liquors at top, middle and bottom of fermentation cellar, possessed the characteristic peaks at 1731 cm -1, 1733 cm -1 and 1602 cm -1, respectively. In the 2D correlation infrared spectra, the differences were amplified. A strong auto-peak at 1725 cm -1 showed in the 2D spectra of the Top Liquor, which indicated that the liquor might contain some ester compounds. Different from Top Liquor, three auto-peaks at 1695, 1590 and 1480 cm -1 were identified in 2D spectra of Middle Liquor, which were the characteristic absorption of acid, lactate. In 2D spectra of Bottom Liquor, two auto-peaks at 1570 and 1485 cm -1 indicated that lactate was the major component. As a result, FT-IR and 2D-IR correlation spectra technology provided a rapid and effective method for the quality analysis of the Sauce liquor.

  2. A conformational study of protonated noradrenaline by UV-UV and IR dip double resonance laser spectroscopy combined with an electrospray and a cold ion trap method.

    Science.gov (United States)

    Wako, Hiromichi; Ishiuchi, Shun-Ichi; Kato, Daichi; Féraud, Géraldine; Dedonder-Lardeux, Claude; Jouvet, Christophe; Fujii, Masaaki

    2017-05-03

    The conformer-selected ultraviolet (UV) and infrared (IR) spectra of protonated noradrenaline were measured using an electrospray/cryogenic ion trap technique combined with photo-dissociation spectroscopy. By comparing the UV photo dissociation (UVPD) spectra with the UV-UV hole burning (HB) spectra, it was found that five conformers coexist under ultra-cold conditions. Based on the spectral features of the IR dip spectra of each conformer, two different conformations on the amine side chain were identified. Three conformers (group I) were assigned to folded and others (group II) to extended structures by comparing the observed IR spectra with the calculated ones. Observation of the significantly less-stable extended conformers strongly suggests that the extended structures are dominant in solution and are detected in the gas phase by kinetic trapping. The conformers in each group are assignable to rotamers of OH orientations in the catechol ring. By comparing the UV-UV HB spectra and the calculated Franck-Condon spectra obtained by harmonic vibrational analysis of the S 1 state, with the aid of relative stabilization energies of each conformer in the S 0 state, the absolute orientations of catechol OHs of the observed five conformers were successfully determined. It was found that the 0-0 transition of one folded conformer is red-shifted by about 1000 cm -1 from the others. The significant red-shift was explained by a large contribution of the πσ* state to S 1 in the conformer in which an oxygen atom of the meta-OH group is close to the ammonium group.

  3. Characterization of additives typically employed in EPDM formulations by using FT-IR of gaseous pyrolyzates

    Directory of Open Access Journals (Sweden)

    Natália Beck Sanches

    2014-06-01

    Full Text Available In this study, Fourier transform infrared spectroscopy (FT-IR was employed to investigate the gaseous pyrolysis products of ethylene - propylene - diene rubber (EPDM. The objective was to evaluate the potential of FT-IR analysis of gaseous pyrolyzates (PY-G/FT-IR for characterization of EPDM additives. Two EPDM formulations, containing additives typically employed in EPDM rubbers, were analyzed. Initially, gaseous pyrolysis products from paraffin oil, stearic acid, 2,2,4-trimethyl-1,2-dihydroquinoline, tetramethylthiuram monosulfide (TMTM, tetramethylthiuram disulfide (TMTD, and 2-mercaptobenzothiazole (MBT were characterized separately, and their main absorptions were identified. Subsequently, the gaseous pyrolysis products of raw, unvulcanized, and vulcanized EPDM formulations were analyzed. The similarities observed in the FT-IR spectra of unvulcanized and vulcanized EPDM show that the vulcanization process does not interfere with the pyrolysis products. The identification of the functional groups of the studied additives was possible in both unvulcanized and vulcanized EPDM samples, without solvent extraction. Results also demonstrate that the PY-G/FT-IR technique can identify additives containing sulfur in concentrations as low as 1.4 phr (1.26% in both unvulcanized and vulcanized EPDM. However, the method showed some limitation due to overlapping and to similarities of TMTM and TMTD PY-G/FT-IR spectra, which could not be distinguished from each other. The PY-G/FT-IR technique is a faster and cheaper alternative to the sophisticated techniques usually applied to detection of additives in rubbers.

  4. A new tridentate Schiff base Cu(II) complex: synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV-Visible spectra.

    Science.gov (United States)

    Saheb, Vahid; Sheikhshoaie, Iran; Setoodeh, Nasim; Rudbari, Hadi Amiri; Bruno, Giuseppe

    2013-06-01

    A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra.

    Science.gov (United States)

    Lee, Christopher M; Kubicki, James D; Fan, Bingxin; Zhong, Linghao; Jarvis, Michael C; Kim, Seong H

    2015-12-10

    Hydrogen bonds play critical roles in noncovalent directional interactions determining the crystal structure of cellulose. Although diffraction studies accurately determined the coordinates of carbon and oxygen atoms in crystalline cellulose, the structural information on hydrogen atoms involved in hydrogen-bonding is still elusive. This could be complemented by vibrational spectroscopy; but the assignment of the OH stretch peaks has been controversial. In this study, we performed calculations using density functional theory with dispersion corrections (DFT-D2) for the cellulose Iβ crystal lattices with the experimentally determined carbon and oxygen coordinates. DFT-D2 calculations revealed that the OH stretch vibrations of cellulose are highly coupled and delocalized through intra- and interchain hydrogen bonds involving all OH groups in the crystal. Additionally, molecular dynamics (MD) simulations of a single cellulose microfibril showed that the conformations of OH groups exposed at the microfibril surface are not well-defined. Comparison of the computation results with the experimentally determined IR dichroism of uniaxially aligned cellulose microfibrils and the peak positions of various cellulose crystals allowed unambiguous identification of OH stretch modes observed in the vibrational spectra of cellulose.

  6. VUV photo-oxidation of gaseous benzene combined with ozone-assisted catalytic oxidation: Effect on transition metal catalyst

    International Nuclear Information System (INIS)

    Huang, Haibao; Lu, Haoxian; Zhan, Yujie; Liu, Gaoyuan; Feng, Qiuyu; Huang, Huiling; Wu, Muyan; Ye, Xinguo

    2017-01-01

    Graphical abstract: Mn nanoparticles are highly dispersed on ZSM-5 and most efficient in benzene degradation in the VUV-OZCO process. - Highlights: • Vacuum UV irradiation is well combined with O_3 catalytic oxidation. • O_3 byproducts was used to enhance catalytic oxidation of VOCs. • Mn/ZSM-5 achieved the best catalytic activity for benzene degradation. - Abstract: Volatile organic compounds (VOCs) cause the major air pollution concern. In this study, a series of ZSM-5 supported transition metals were prepared by impregnation method. They were combined with vacuum UV (VUV) photo-oxidation in a continuous-flow packed-bed reactor and used for the degradation of benzene, a typical toxic VOCs. Compared with VUV photo-oxidation alone, the introduction of catalysts can greatly enhance benzene oxidation under the help of O_3, the by-products from VUV irradiation, via ozone-assisted catalytic oxidation (OZCO). The catalytic activity of transition metals towards benzene oxidation followed the order: Mn > Co > Cu > Ni > Fe. Mn achieved the best catalytic activity due to the strongest capability for O_3 catalytic decomposition and utilization. Benzene and O_3 removal efficiency reached as high as 97% and 100% after 360 min, respectively. O_3 was catalytically decomposed, generating highly reactive oxidants such as ·OH and ·O for benzene oxidation.

  7. VUV photo-oxidation of gaseous benzene combined with ozone-assisted catalytic oxidation: Effect on transition metal catalyst

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Haibao, E-mail: seabao8@gmail.com [School of Environmental Science and Engineering, Sun Yat-Sen University (China); Guangdong Provincial Key Laboratory of Environmental Pollution Control and Remediation Technology (Sun Yat-sen University) (China); Lu, Haoxian; Zhan, Yujie; Liu, Gaoyuan; Feng, Qiuyu; Huang, Huiling; Wu, Muyan; Ye, Xinguo [School of Environmental Science and Engineering, Sun Yat-Sen University (China)

    2017-01-01

    Graphical abstract: Mn nanoparticles are highly dispersed on ZSM-5 and most efficient in benzene degradation in the VUV-OZCO process. - Highlights: • Vacuum UV irradiation is well combined with O{sub 3} catalytic oxidation. • O{sub 3} byproducts was used to enhance catalytic oxidation of VOCs. • Mn/ZSM-5 achieved the best catalytic activity for benzene degradation. - Abstract: Volatile organic compounds (VOCs) cause the major air pollution concern. In this study, a series of ZSM-5 supported transition metals were prepared by impregnation method. They were combined with vacuum UV (VUV) photo-oxidation in a continuous-flow packed-bed reactor and used for the degradation of benzene, a typical toxic VOCs. Compared with VUV photo-oxidation alone, the introduction of catalysts can greatly enhance benzene oxidation under the help of O{sub 3}, the by-products from VUV irradiation, via ozone-assisted catalytic oxidation (OZCO). The catalytic activity of transition metals towards benzene oxidation followed the order: Mn > Co > Cu > Ni > Fe. Mn achieved the best catalytic activity due to the strongest capability for O{sub 3} catalytic decomposition and utilization. Benzene and O{sub 3} removal efficiency reached as high as 97% and 100% after 360 min, respectively. O{sub 3} was catalytically decomposed, generating highly reactive oxidants such as ·OH and ·O for benzene oxidation.

  8. Completely automated open-path FT-IR spectrometry.

    Science.gov (United States)

    Griffiths, Peter R; Shao, Limin; Leytem, April B

    2009-01-01

    Atmospheric analysis by open-path Fourier-transform infrared (OP/FT-IR) spectrometry has been possible for over two decades but has not been widely used because of the limitations of the software of commercial instruments. In this paper, we describe the current state-of-the-art of the hardware and software that constitutes a contemporary OP/FT-IR spectrometer. We then describe advances that have been made in our laboratory that have enabled many of the limitations of this type of instrument to be overcome. These include not having to acquire a single-beam background spectrum that compensates for absorption features in the spectra of atmospheric water vapor and carbon dioxide. Instead, an easily measured "short path-length" background spectrum is used for calculation of each absorbance spectrum that is measured over a long path-length. To accomplish this goal, the algorithm used to calculate the concentrations of trace atmospheric molecules was changed from classical least-squares regression (CLS) to partial least-squares regression (PLS). For calibration, OP/FT-IR spectra are measured in pristine air over a wide variety of path-lengths, temperatures, and humidities, ratioed against a short-path background, and converted to absorbance; the reference spectrum of each analyte is then multiplied by randomly selected coefficients and added to these background spectra. Automatic baseline correction for small molecules with resolved rotational fine structure, such as ammonia and methane, is effected using wavelet transforms. A novel method of correcting for the effect of the nonlinear response of mercury cadmium telluride detectors is also incorporated. Finally, target factor analysis may be used to detect the onset of a given pollutant when its concentration exceeds a certain threshold. In this way, the concentration of atmospheric species has been obtained from OP/FT-IR spectra measured at intervals of 1 min over a period of many hours with no operator intervention.

  9. VUV Pump and Probe of Phase Separation and Oxygen Interstitials in La2NiO4+y Using Spectromicroscopy

    Directory of Open Access Journals (Sweden)

    Antonio Bianconi

    2018-02-01

    Full Text Available While it is known that strongly correlated transition metal oxides described by a multi-band Hubbard model show microscopic multiscale phase separation, little is known about the possibility to manipulate them with vacuum ultraviolet (VUV, 27 eV lighting. We have investigated the photo-induced effects of VUV light illumination of a super-oxygenated La2NiO4+y single crystal by means of scanning photoelectron microscopy. VUV light exposure induces the increase of the density of states (DOS in the binding energy range around Eb = 1.4 eV below EF. The photo-induced states in this energy region have been predicted due to clustering of oxygen interstitials by band structure calculations for large supercell of La2CuO4.125. We finally show that it is possible to generate and manipulate oxygen rich domains by VUV illumination as it was reported for X-ray illumination of La2CuO4+y. This phenomenology is assigned to oxygen-interstitials ordering and clustering by photo-illumination forming segregated domains in the La2NiO4+y surface.

  10. Communication: IR spectroscopy of neutral transition metal clusters through thermionic emission

    NARCIS (Netherlands)

    Lapoutre, V. J. F.; Haertelt, M.; Meijer, G.; Fielicke, A.; Bakker, J. M.

    2013-01-01

    The resonant multiple photon excitation of neutral niobium clusters using tunable infrared (IR) radiation leads to thermionic emission. By measuring the mass-resolved ionization yield as a function of IR wavenumber species selective IR spectra are obtained for Nb-n (n = 5-20) over the 200-350 cm(-1)

  11. Vibrational spectra and crystal lattice dynamics of hexahydrates of zinc potassium and ammonium sulfates

    Science.gov (United States)

    Barashkov, M. V.; Komyak, A. I.; Shashkov, S. N.

    2000-03-01

    The IR spectra and polarized Raman spectra of crystals of hexahydrates of zinc potassium and ammonium sulfates have been obtained experimentally at 93 K and at room temperature. The frequencies and modes of normal vibrations of the octahedral complex [Zn(H2O)6]2+ have been calculated. The assignment of the observed lines of the internal and external vibrations of the crystal cell has been made by calculations and by factor-group analysis.

  12. Parallel β-sheet vibrational couplings revealed by 2D IR spectroscopy of an isotopically labeled macrocycle: quantitative benchmark for the interpretation of amyloid and protein infrared spectra.

    Science.gov (United States)

    Woys, Ann Marie; Almeida, Aaron M; Wang, Lu; Chiu, Chi-Cheng; McGovern, Michael; de Pablo, Juan J; Skinner, James L; Gellman, Samuel H; Zanni, Martin T

    2012-11-21

    Infrared spectroscopy is playing an important role in the elucidation of amyloid fiber formation, but the coupling models that link spectra to structure are not well tested for parallel β-sheets. Using a synthetic macrocycle that enforces a two stranded parallel β-sheet conformation, we measured the lifetimes and frequency for six combinations of doubly (13)C═(18)O labeled amide I modes using 2D IR spectroscopy. The average vibrational lifetime of the isotope labeled residues was 550 fs. The frequencies of the labels ranged from 1585 to 1595 cm(-1), with the largest frequency shift occurring for in-register amino acids. The 2D IR spectra of the coupled isotope labels were calculated from molecular dynamics simulations of a series of macrocycle structures generated from replica exchange dynamics to fully sample the conformational distribution. The models used to simulate the spectra include through-space coupling, through-bond coupling, and local frequency shifts caused by environment electrostatics and hydrogen bonding. The calculated spectra predict the line widths and frequencies nearly quantitatively. Historically, the characteristic features of β-sheet infrared spectra have been attributed to through-space couplings such as transition dipole coupling. We find that frequency shifts of the local carbonyl groups due to nearest neighbor couplings and environmental factors are more important, while the through-space couplings dictate the spectral intensities. As a result, the characteristic absorption spectra empirically used for decades to assign parallel β-sheet secondary structure arises because of a redistribution of oscillator strength, but the through-space couplings do not themselves dramatically alter the frequency distribution of eigenstates much more than already exists in random coil structures. Moreover, solvent exposed residues have amide I bands with >20 cm(-1) line width. Narrower line widths indicate that the amide I backbone is solvent

  13. FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method.

    Science.gov (United States)

    Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V

    2011-11-01

    FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π-π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. Copyright © 2011 Elsevier B.V. All rights reserved.

  14. VUV photo-oxidation of gaseous benzene combined with ozone-assisted catalytic oxidation: Effect on transition metal catalyst

    Science.gov (United States)

    Huang, Haibao; Lu, Haoxian; Zhan, Yujie; Liu, Gaoyuan; Feng, Qiuyu; Huang, Huiling; Wu, Muyan; Ye, Xinguo

    2017-01-01

    Volatile organic compounds (VOCs) cause the major air pollution concern. In this study, a series of ZSM-5 supported transition metals were prepared by impregnation method. They were combined with vacuum UV (VUV) photo-oxidation in a continuous-flow packed-bed reactor and used for the degradation of benzene, a typical toxic VOCs. Compared with VUV photo-oxidation alone, the introduction of catalysts can greatly enhance benzene oxidation under the help of O3, the by-products from VUV irradiation, via ozone-assisted catalytic oxidation (OZCO). The catalytic activity of transition metals towards benzene oxidation followed the order: Mn > Co > Cu > Ni > Fe. Mn achieved the best catalytic activity due to the strongest capability for O3 catalytic decomposition and utilization. Benzene and O3 removal efficiency reached as high as 97% and 100% after 360 min, respectively. O3 was catalytically decomposed, generating highly reactive oxidants such as rad OH and rad O for benzene oxidation.

  15. IR spectra and structure of glasses in the BaO-WO3-P2O5 system

    International Nuclear Information System (INIS)

    Miroshnichenko, O.Ya.; Mombelli, V.V.

    1979-01-01

    Studied are IR absorption spectra and determined are the main structural characteristics of tungstophosphate glasses of the BaO-WO 3 -P 2 O 5 system in all the area of glass formation. It is shown that the main structural components of their anion network are phosphate chains consisting of PO 4 tetrahedrons and tungstate chains consisting of WO 4 tetrahedrons and of WO 6 octahedrons. These chains are connected by P-O-W bridges into three-dimentional tungstophosphate network, where the ratio of phosphate and tungstate structural units and their polymerization degree change without limits depending on the glass composition. Analysis of concentration frequency dependence and spectral band intensity permit to clarify the effect of each component on the glass structure in all the area of glass formation of the triple system

  16. A VUV photoionization measurement and ab-initio calculation of the ionization energy of gas phase SiO2

    Energy Technology Data Exchange (ETDEWEB)

    Kostko, Oleg; Ahmed, Musahid; Metz, Ricardo B.

    2008-12-05

    In this work we report on the detection and vacuum-ultraviolet (VUV) photoionization of gas phase SiO2 generated in situ via laser ablation of silicon in a CO2 molecular beam. The resulting species are investigated by single photon ionization with tunable VUV synchrotron radiation and mass analyzed using reflectron mass spectrometry. Photoionization efficiency (PIE) curves are recorded for SiO and SiO2 and ionization energy estimates are revealed from such measurements. A state-to-state ionizationenergy of 12.60 (+-0.05) eV is recorded by fitting two prominent peaks in the PIE curve for the following process: 1SUM O-Si-O --> 2PRODg [O-Si-O]+. Electronic structure calculations aid in the interpretation of the photoionization process and allow for identification of the symmetric stretch of 2PRODg [O-Si-O]+ which is observed in the PIE spectrum to be 0.11 eV (890 cm-1) above the ground state of the cation and agrees with the 892 cm-1 symmetric stretch frequency calculated at the CCSD(T)/aug-cc-pVTZ level.

  17. Application of PCA and SIMCA statistical analysis of FT-IR spectra for the classification and identification of different slag types with environmental origin.

    Science.gov (United States)

    Stumpe, B; Engel, T; Steinweg, B; Marschner, B

    2012-04-03

    In the past, different slag materials were often used for landscaping and construction purposes or simply dumped. Nowadays German environmental laws strictly control the use of slags, but there is still a remaining part of 35% which is uncontrolled dumped in landfills. Since some slags have high heavy metal contents and different slag types have typical chemical and physical properties that will influence the risk potential and other characteristics of the deposits, an identification of the slag types is needed. We developed a FT-IR-based statistical method to identify different slags classes. Slags samples were collected at different sites throughout various cities within the industrial Ruhr area. Then, spectra of 35 samples from four different slags classes, ladle furnace (LF), blast furnace (BF), oxygen furnace steel (OF), and zinc furnace slags (ZF), were determined in the mid-infrared region (4000-400 cm(-1)). The spectra data sets were subject to statistical classification methods for the separation of separate spectral data of different slag classes. Principal component analysis (PCA) models for each slag class were developed and further used for soft independent modeling of class analogy (SIMCA). Precise classification of slag samples into four different slag classes were achieved using two different SIMCA models stepwise. At first, SIMCA 1 was used for classification of ZF as well as OF slags over the total spectral range. If no correct classification was found, then the spectrum was analyzed with SIMCA 2 at reduced wavenumbers for the classification of LF as well as BF spectra. As a result, we provide a time- and cost-efficient method based on FT-IR spectroscopy for processing and identifying large numbers of environmental slag samples.

  18. Effect of HALS on radiation discoloration of PE

    International Nuclear Information System (INIS)

    Wang Huiliang; Wang Chun; Chen Wenxiu

    2001-01-01

    The effects of hindered amine light stabilizers (HALS) on the radiation-induced discoloration of polyethylene (PE) are studied by measuring the yellowness index (YI) of PE. It is found that all the HALS used are effective in preventing PE from radiation-induced discoloration. The YI of PE added pentamethyl HALS (PMPM, PPMPM) is a little higher than that of PE added corresponding tetramethyl HALS (TMPM, PTMPM) when radiation dose is low than 100 kGy, but when the radiation dose is higher than 100 kGy, the YI of PE added pentamethyl HALS is lower. Pentamethyl HALS is more effective in preventing PE from radiation-induced discoloration when radiation dose is higher. It is also found that polymeric HALS is more effective in preventing PE from radiation-induced discoloration than corresponding monomeric HALS when radiation dose is higher than 200 kGy. The formation of alkyl free radical, carbonyl after irradiation is measured. It is found that the relative concentration of free radical formed in PE added TMPM is higher than that of PE added PMPM when radiation dose is relatively high. The carbonyl index of PE containing pentamethyl HALS is less than that of PE containing tetramethyl HALS when radiation is relatively low, but the results is contrary when radiation dose is relatively high. It is believed that HALS prevents PE from radiation-induced discoloration by scavenging free radicals formed in irradiated PE

  19. The ir emission features: Emission from PAH (Polycyclic Aromatic Hydrocarbons) molecules and amorphous carbon particles

    Energy Technology Data Exchange (ETDEWEB)

    Allamandola, L.J.; Tielens, A.G.G.M.; Barker, J.R.

    1986-01-01

    PAHs can have several forms in the interstellar medium. To assess the importance of each requires the availability of a collection of high quality, complete mid-ir interstellar emission spectra, a collection of laboratory spectra of PAH samples prepared under realistic conditions and a firm understanding of the microscopic emission mechanism. Given what we currently know about PAHs, the spectroscopic data suggests that there are at least two components which contribute to the interstellar emission spectrum: free molecule sized PAHs producing the narrow features and amorphous carbon particles (which are primarily made up of an irregular ''lattice'' of PAHs) contributing to the broad underlying components. An exact treatment of the ir fluorescence from highly vibrationally excited large molecules shows that species containing between 20 and 30 carbon atoms are responsible for the narrow features, although the spectra match more closely with the spectra of amorphous carbon particles. Since little is known about the spectroscopic properties of free PAHs and PAH clusters, much laboratory work is called for in conjunction with an observational program which focuses on the spatial characteristics of the spectra. In this way the distribution and evolution of carbon from molecule to particle can be traced. 38 refs., 9 figs.

  20. The ir emission features: Emission from PAH [Polycyclic Aromatic Hydrocarbons] molecules and amorphous carbon particles

    International Nuclear Information System (INIS)

    Allamandola, L.J.; Tielens, A.G.G.M.; Barker, J.R.

    1986-01-01

    PAHs can have several forms in the interstellar medium. To assess the importance of each requires the availability of a collection of high quality, complete mid-ir interstellar emission spectra, a collection of laboratory spectra of PAH samples prepared under realistic conditions and a firm understanding of the microscopic emission mechanism. Given what we currently know about PAHs, the spectroscopic data suggests that there are at least two components which contribute to the interstellar emission spectrum: free molecule sized PAHs producing the narrow features and amorphous carbon particles (which are primarily made up of an irregular ''lattice'' of PAHs) contributing to the broad underlying components. An exact treatment of the ir fluorescence from highly vibrationally excited large molecules shows that species containing between 20 and 30 carbon atoms are responsible for the narrow features, although the spectra match more closely with the spectra of amorphous carbon particles. Since little is known about the spectroscopic properties of free PAHs and PAH clusters, much laboratory work is called for in conjunction with an observational program which focuses on the spatial characteristics of the spectra. In this way the distribution and evolution of carbon from molecule to particle can be traced. 38 refs., 9 figs

  1. Morphology and parameters of crystallization the blend PE/Epoxy/PE-co-PEG; Morfologia e parametros de cristalizacao da blenda PE/epoxi/PE-co-PEG

    Energy Technology Data Exchange (ETDEWEB)

    Becker, Daniela; Coelho, Luiz Antonio Ferreira; Nack, Fernanda; Silva, Bruna Louise, E-mail: dep2db@joinville.udesc.br [Universidade do Estado de Santa Catarina (UDESC), Joinville, SC (Brazil). Centro de Ciencias Tecnologicas

    2014-07-01

    This study aims to evaluate the morphology and crystallization parameters of high density polyethylene (HDPE) with different concentrations of epoxy (DGEBA / OTBG), and the compatibility of this system was used and the copolymer polyethylene-block-poly (ethylene glycol) (PEG-co-PE). The blends were obtained by mechanical mixing on a torque rheometer (Haake). Determined the crystallization parameters of the test matrix differential scanning calorimetry (DSC) and by X-ray diffraction (XRD). The morphology of the system was analyzed by transmission electron microscopy (TEM). It was observed by XRD analysis that the addition of compatibilizer and epoxy resins do not interfere with the crystal structure of HDPE, indicating that the increase in crystallinity associated with the crystallization kinetics. It was observed that the compatibilizing helped the adhesion, reducing the size of the dispersed phase becomes a more stable morphology and obtaining a distribution of the dispersed epoxy phase. (author)

  2. Low-frequency vibrational spectra of crystals of tutton salts

    Science.gov (United States)

    Barashkov, M. V.; Zazhogin, A. A.; Komyak, A. I.; Shashkov, S. N.

    2000-07-01

    IR absorption spectra and polarized Raman spectra of crystals of Tutton salts K2M(SO4)26H2O and (NH4)2M(SO4)2·6H2O, where M=Co, Ni, Zn, have been obtained by experiment at 93 K and at room temperature. The frequencies and forms of normal modes of the [Zn(H2O)6]2+ octahedral complex have been calculated. The observed lines are assigned to the internal modes of the [M(H2O)6]2+ complex and external modes of the crystal lattice in accordance with the results of the calculations and factor-group analysis.

  3. Beam line design for synchrotron spectroscopy in the VUV

    Energy Technology Data Exchange (ETDEWEB)

    Howells, M R

    1980-01-01

    The character of the radiation source provided by an electron storage ring is briefly reviewed from the point of view of utilization for VUV spectroscopy. The design of beam line components is then considered with special reference to the problems of contamination of optical surfaces and vacuum protection. The issues involved in designing mirrors for use with storage rings are considered with emphasis on the questions of power dissipation, image quality and materials selection.

  4. Beam line design for synchrotron spectroscopy in the VUV

    International Nuclear Information System (INIS)

    Howells, M.R.

    1980-01-01

    The character of the radiation source provided by an electron storage ring is briefly reviewed from the point of view of utilization for VUV spectroscopy. The design of beam line components is then considered with special reference to the problems of contamination of optical surfaces and vacuum protection. The issues involved in designing mirrors for use with storage rings are considered with emphasis on the questions of power dissipation, image quality and materials selection

  5. Photocatalytic oxidation of indoor toluene: Process risk analysis and influence of relative humidity, photocatalysts, and VUV irradiation

    International Nuclear Information System (INIS)

    Zhao, Weirong; Dai, Jiusong; Liu, Feifei; Bao, Jiaze; Wang, Yan; Yang, Yong; Yang, Yanan; Zhao, Dongye

    2012-01-01

    Concentrations of 13 gaseous intermediates in photocatalytic oxidation (PCO) of toluene in indoor air were determined in real-time by proton transfer reaction mass spectrometry and desorption intensities of 7 adsorbed intermediates on the surface of photocatalysts were detected by temperature‐programmed desorption‐mass spectrometry. Effects of relative humidity (RH), photocatalysts, and vacuum ultraviolet (VUV) irradiation on the distribution and category of the intermediates and health risk influence index (η) were investigated. RH enhances the formation rate of hydroxide radicals, leading to more intermediates with higher oxidation states in gas phase. N doping promotes the separation of photo-generated electrons and holes and enhances PCO activity accordingly. VUV irradiation results in higher mineralization rate and more intermediates with higher oxidation states and lower toxicity e.g. carboxylic acids. Health risk analysis indicates that higher RH, N doping of TiO 2 , and VUV lead to “greener” intermediates and smaller η. Finally, a conceptual diagram was proposed to exhibit the scenario of η varied with extent of mineralization for various toxicities of inlet pollutants. Highlights: ► 13 volatile intermediates in PCO of toluene were determined in real-time by PTR-MS. ► 7 adsorbed intermediates on surface of photocatalyst were determined by TPD-MS. ► Higher RH, N doping of TiO 2 , and VUV irradiation lead to “greener” intermediates. ► Health risk index relies on extent of mineralization and toxicities of inlet VOCs.

  6. Spitzer IRS (8-30 micron) Spectra of Basaltic Asteroids 1459 Magnya and 956 Elisa: Mineralogy and Thermal Properties

    Science.gov (United States)

    Lim, Lucy F.; Emery, J. P.; Moskovitz, N. A.

    2009-01-01

    We report preliminary results from Spitzer IRS (Infrared Spectrograph) spectroscopy of 956 Elisa, 1459 Magnya, and other small basaltic asteroids with the Spitzer IRS. Program targets include members of the dynamical family of the unique large differentiated asteroid 4 Vesta ("Vestoids"), several outer-main-belt basaltic asteroids whose orbits exclude them from originating on 4 Vesta, and the basaltic near-Earth asteroid 4055 Magellan. The preliminary thermal model (STM) fit to the 5--35 micron spectrum of 956 Elisa gives a radius of 5.4 +/- 0.3 km and a subsolar- point temperature of 282.2 +/- 0.5 K. This temperature corresponds to eta approximately equals 1.06 +/- 0.02, which is substantially higher than the eta approximately equals 0.756 characteristic of large main-belt asteroids. Unlike 4 Vesta and other large asteroids, therefore, 956 Elisa has significant thermal inertia in its surface layer. The wavelength of the Christiansen feature (emissivity maximum near 9 micron), the positions and shapes of the narrow maxima (10 micron, 11 micron) within the broad 9--14 micron silicate band, and the 19--20 micron minimum are consistent with features found in the laboratory spectra of diogenites and of low-Ca pyroxenes of similar composition (Wo<5, En50-En75).

  7. Detector Sampling of Optical/IR Spectra: How Many Pixels per FWHM?

    Science.gov (United States)

    Robertson, J. Gordon

    2017-08-01

    Most optical and IR spectra are now acquired using detectors with finite-width pixels in a square array. Each pixel records the received intensity integrated over its own area, and pixels are separated by the array pitch. This paper examines the effects of such pixellation, using computed simulations to illustrate the effects which most concern the astronomer end-user. It is shown that coarse sampling increases the random noise errors in wavelength by typically 10-20 % at 2 pixels per Full Width at Half Maximum, but with wide variation depending on the functional form of the instrumental Line Spread Function (i.e. the instrumental response to a monochromatic input) and on the pixel phase. If line widths are determined, they are even more strongly affected at low sampling frequencies. However, the noise in fitted peak amplitudes is minimally affected by pixellation, with increases less than about 5%. Pixellation has a substantial but complex effect on the ability to see a relative minimum between two closely spaced peaks (or relative maximum between two absorption lines). The consistent scale of resolving power presented by Robertson to overcome the inadequacy of the Full Width at Half Maximum as a resolution measure is here extended to cover pixellated spectra. The systematic bias errors in wavelength introduced by pixellation, independent of signal/noise ratio, are examined. While they may be negligible for smooth well-sampled symmetric Line Spread Functions, they are very sensitive to asymmetry and high spatial frequency sub-structure. The Modulation Transfer Function for sampled data is shown to give a useful indication of the extent of improperly sampled signal in an Line Spread Function. The common maxim that 2 pixels per Full Width at Half Maximum is the Nyquist limit is incorrect and most Line Spread Functions will exhibit some aliasing at this sample frequency. While 2 pixels per Full Width at Half Maximum is nevertheless often an acceptable minimum for

  8. Fluorenyl benzothiadiazole and benzoselenadiazole near-IR fluorescent probes for two-photon fluorescence imaging (Conference Presentation)

    Science.gov (United States)

    Belfield, Kevin D.; Yao, Sheng; Kim, Bosung; Yue, Xiling

    2016-03-01

    Imaging biological samples with two-photon fluorescence (2PF) microscopy has the unique advantage of resulting high contrast 3D resolution subcellular image that can reach up to several millimeters depth. 2PF probes that absorb and emit at near IR region need to be developed. Two-photon excitation (2PE) wavelengths are less concerned as 2PE uses wavelengths doubles the absorption wavelength of the probe, which means 2PE wavelengths for probes even with absorption at visible wavelength will fall into NIR region. Therefore, probes that fluoresce at near IR region with high quantum yields are needed. A series of dyes based on 5-thienyl-2, 1, 3-benzothiadiazole and 5-thienyl-2, 1, 3-benzoselenadiazole core were synthesized as near infrared two-photon fluorophores. Fluorescence maxima wavelengths as long as 714 nm and fluorescence quantum yields as high as 0.67 were achieved. The fluorescence quantum yields of the dyes were nearly constant, regardless of solvents polarity. These diazoles exhibited large Stokes shift (GM), and high two-photon fluorescence figure of merit (FM , 1.04×10-2 GM). Cells incubated on a 3D scaffold with one of the new probes (encapsulated in Pluronic micelles) exhibited bright fluorescence, enabling 3D two-photon fluorescence imaging to a depth of 100 µm.

  9. Comet Mineralogy as Inferred from Infrared Spectra of Comets

    Science.gov (United States)

    Wooden, Diane H.

    2006-01-01

    For most comets, infrared (IR) spectroscopy (remote sensing) is the method through which we diagnose the mineralogy and size distribution of dust in their comae. The shape and contrast of the IR spectral features depend on the particle size: optically active minerals (absorbing of visible and near-IR solar photons) and submicron solid grains or highly porous (> 90% vacuum) grains primarily contribute to the shapes of the observed resonances. Comet mineralogies typically are determined by fitting thermal emission models of ensembles of discrete mineral grains to observed IR spectral energy distributions. The absorptivities (Q-abs) and scattering efficiencies (Q-scat) of the discrete mineral grains are computed using Mie scattering, Maxwell-Garnet mixing, Discrete Dipole Approximation, and Multi-Layered Sphere codes. These techniques when applied to crystalline minerals, specifically olivine (Mg_x, Fe_1-x)2 Si04, x>0.9, require the use of ellipsoidal shaped particles with elongated axial ratios or hollow spheres to produce the shapes of the resonances observed both from comet comae and laboratory samples. The wavelength positions of the distinct resonances from submicron-radii crystalline silicates, as well as their thermal equilibrium temperatures, constrain the crystalline olivine to have a relatively high Mg-content (x>0.9, or Fo>90). Only resonances computed for submicron Mg-rich crystalline olivine and crystalline orthopyroxene match the observed IR spectral features. However, this has led to the interpretation that micron-radii and larger crystals are absent from comet comae. Furthermore, the mass fraction of silicate crystals is dependent upon whether just the submicron portion of the size distribution is being compared or the submicron crystals compare to the aggregates of porous amorphous silicates that are computationally tractable as porous spheres. We will discuss the Deep Impact results as examples of these challenges to interpreting mid-IR spectra of

  10. Segregation to grain boundaries in nimonic PE16 superalloy

    International Nuclear Information System (INIS)

    Nettleship, D.J.; Wild, R.K.

    1990-01-01

    Nimonic PE16 alloy is a nickel-based superalloy containing 34 wt.% iron and 16wt.% chromium with additions of molybdenum, titanium and aluminium. It is used in the fuel assembly of the UK advanced gas-cooled reactors (AGR). This component supports significant loads in service and its mechanical integrity is therefore of paramount importance. Mechanical properties may be influenced by the grain size and grain boundary composition, both of which can themselves alter during service. Scanning Auger microscopy is a well-established method for investigating grain boundaries, and has now been applied to the study of PE16. In order to expose PE16 grain boundary surfaces it is necessary to hydrogen charge samples and fracture by pulling in tension at a slow strain rate within the ultra-high vacuum chamber of the Auger microprobe. A series of casts of nimonic PE16 alloy that have received a range of thermal ageing treatments have been fractured in an intergranular manner and the grain boundary composition determined. Segregation of trace and minority elements, particularly Mo and P, has been detected at grain boundaries. Significant variations between different as-manufactured casts were observed, whilst ageing brought about the growth of chromium-rich particles on the grain boundaries. Ductile fracture in PE16 followed a path through Ti(C, N) particles. Many of these particles incorporated large amounts of sulphur. (author)

  11. VUV treatment combined with mechanical strain of stretchable polymer foils resulting in cell alignment

    Energy Technology Data Exchange (ETDEWEB)

    Barb, R.-A. [Institute of Applied Physics, Johannes Kepler University Linz (Austria); Magnus, B. [Innovacell Biotechnologie AG, Innsbruck (Austria); Innerbichler, S. [Innerbichler GmbH, Breitenbach am Inn (Austria); Greunz, T. [CDL-MS-MACH, Johannes Kepler University Linz (Austria); Wiesbauer, M. [Institute of Applied Physics, Johannes Kepler University Linz (Austria); Marksteiner, R. [Innovacell Biotechnologie AG, Innsbruck (Austria); Stifter, D. [CDL-MS-MACH, Johannes Kepler University Linz (Austria); Heitz, J., E-mail: johannes.heitz@jku.at [Institute of Applied Physics, Johannes Kepler University Linz (Austria)

    2015-01-15

    Highlights: • Elastic polyurethane (PU) foils were exposed to the vacuum-UV in reactive atmosphere. • The photomodification resulted in improved cytocompatibilty. • Parallel microgrooves formed on the irradiated PU surfaces after strong elongation. • Cells seeded onto microgrooves aligned their shapes in the direction of the grooves. • Elongation occurred also for cells on PU subjected to cyclic mechanical stretching. - Abstract: Cell-alignment along a defined direction can have a direct effect on the cell functionality and differentiation. Oriented micro- or nanotopographic structures on cell culture substrates can induce cell-alignment. Surface chemistry, wettability, and stiffness of the substrate are also important material features as they strongly influence the cell–substrate interactions. For improved bio-compatibility, highly elastic polyurethane (PU) foils were exposed to the vacuum-UV (VUV) light of a Xe{sub 2}{sup *} excimer lamp at 172 nm in a nitrogen containing atmosphere (N{sub 2} or NH{sub 3}). The irradiation resulted in a change in the chemical surface composition. Additionally, the formation of regular parallel microgrooves was observed on the irradiated surfaces after strong uni-axial deformation (i.e., more than about 50% strain) of the photo-modified PU foils. Cell seeding experiments demonstrated that the VUV modified polymer foils strongly enhance cell adhesion and proliferation. Cells seeded onto microgrooves aligned their shapes and elongated in the direction of the grooves. A similar effect was observed for cells seeded on photo-modified PU foils subjected to cyclic mechanical stretching at lower strain levels (i.e., typically 10% strain) without groove-formation. The cells had also here an elongated shape, however they not always align in a defined direction relative to the stretching.

  12. Experimental study of carbon materials behavior under high temperature and VUV radiation: Application to Solar Probe+ heat shield

    International Nuclear Information System (INIS)

    Eck, J.; Sans, J.-L.; Balat-Pichelin, M.

    2011-01-01

    The aim of the Solar Probe Plus (SP+) mission is to understand how the solar corona is heated and how the solar wind is accelerated. To achieve these goals, in situ measurements are necessary and the spacecraft has to approach the Sun as close as 9.5 solar radii. This trajectory induces extreme environmental conditions such as high temperatures and intense Vacuum Ultraviolet radiation (VUV). To protect the measurement and communication instruments, a heat shield constituted of a carbon material is placed on the top of the probe. In this study, the physical and chemical behavior of carbon materials is experimentally investigated under high temperatures (1600-2100 K), high vacuum (10 -4 Pa) and VUV radiation in conditions near those at perihelion for SP+. Thanks to several in situ and ex situ characterizations, it was found that VUV radiation induced modification of outgassing and of mass loss rate together with alteration of microstructure and morphology.

  13. The implementation of the Wendelstein 7-X control a data acquisition concepts at VUV/XUV overview spectrometers HEXOS

    International Nuclear Information System (INIS)

    Schacht, Jörg; Pingel, Steffen; Herbst, Uwe; Hennig, Christine; Burhenn, Rainer; Hollfeld, Klaus-Peter; Jordan, Frank

    2013-01-01

    Highlights: ► Shown in this paper is the implementation of the W7-X CoDaC concept for the HEXOS diagnostic. ► It explains the field, process and supervision level. ► The paper contains descriptions of the slow and fast control and data acquisition stations. ► It introduces the diagnosticians view to CoDaC via high level concept. -- Abstract: HEXOS (high efficiency extreme ultraviolet overview spectrometer) is an optimized set of four efficient VUV/XUV spectrometers. It is suitable for a complete coverage of the wavelength range of interest with sufficient spectral resolution. The spectrometers cover the entire wavelength range of 2.5–160 nm with high performance (up to 9999 spectra at spectra rate of 1000 s −1 ). To operate according to the Wendelstein 7-X (W7-X) control and data acquisition guidelines all necessary concepts for safety, autonomous and subordinated operation, and segment program controlled experiment operation will be implemented at HEXOS. The design of the HEXOS control and data acquisition system and the implementation of the main W7-X control and data acquisition concepts are described. An outlook on the test phase at the TEXTOR (Tokamak Experiment for Technology Oriented Research) device and the commissioning phase at W7-X is given

  14. Laser guide stars for daytime thermal IR observations

    Science.gov (United States)

    Beckers, Jacques M.

    2008-04-01

    In connection with the planning for Extremely Large Telescopes, I revisit a 2001 paper in which Cacciani and I describe the use of Sodium Laser Guide Stars (LGSs) for diffraction limited daytime astronomical observations. The enabling technology for seeing LGSs in broad daylight is the availability of very narrow band magneto-optical filters. Considering the dominance of the atmospheric scattering of sunlight at wavelengths below 3.5 μm, daytime use is only indicated for mid- and thermal IR observations. The launch of the 6.5 meter aperture James Web Space Telescope (JWST) appears to be assured and planned for 2013, preceding the most optimistic projections for the completion date of the first ELT. The projected thermal background of the JWST is very much less than that of ground-based telescopes so that any competing ground-based observations are limited to those parameters not covered by the JWST: angular resolution (requiring apertures > 6.5 meter) and spectral resolution (R>3000). I compare the benefits of daytime observations with Na-LGS equipped telescopes and interferometers at moderate latitudes and in the Antarctic (specifically Dome C). In both cases daytime observations extend the amount of observing time available for TIR observations. Antarctic observations have the advantage of having very good seeing during the daytime, significantly better than nighttime seeing. In contrast the seeing at moderate latitude sites significantly deteriorates during daytime resulting in lower quality observations than during nighttime. In addition Antarctic sites are less hostile to maintenance and operations during daytime (summer) observations as compared to nighttime (winter) observations.

  15. Methyl Radicals in Oxidative Coupling of Methane Directly Confirmed by Synchrotron VUV Photoionization Mass Spectroscopy

    Science.gov (United States)

    Luo, Liangfeng; Tang, Xiaofeng; Wang, Wendong; Wang, Yu; Sun, Shaobo; Qi, Fei; Huang, Weixin

    2013-01-01

    Gas-phase methyl radicals have been long proposed as the key intermediate in catalytic oxidative coupling of methane, but the direct experimental evidence still lacks. Here, employing synchrotron VUV photoionization mass spectroscopy, we have directly observed the formation of gas-phase methyl radicals during oxidative coupling of methane catalyzed by Li/MgO catalysts. The concentration of gas-phase methyl radicals correlates well with the yield of ethylene and ethane products. These results lead to an enhanced fundamental understanding of oxidative coupling of methane that will facilitate the exploration of new catalysts with improved performance. PMID:23567985

  16. Collapse postulate for observables with continuous spectra

    International Nuclear Information System (INIS)

    Srinivas, M.D.; Madras Univ.

    1980-01-01

    In order to provide a mathematical framework for discussing the statistical correlations between the outcomes, when an arbitrary sequence of observables are measured, it is necessary to generalize the conventional von Neumann-Lueders collapse postulate to observables with a continuous spectrum. It is shown that the standard prescription in conventional quantum theory for the joint probabilities of compatible observables is sufficient to characterize, more or less completely, the appropriate 'generalized collapse postulate' which associates with each observable a unique 'finitely additive expectation valued measure'. An interesting feature of the collapse associated with observables with continuous spectra, which again follows from the basic principles of conventional quantum theory, is that it must be formulated in terms of the so-called non-normal conditional expectations, which implies that the joint probabilities associated with successive observations of such observables are not in general sigma-additive. The implications of this non-sigma-additivity on the determination of expectation values, correlation functions etc., are also investigated. It is demonstrated that the basic prescriptions introduced in this paper constitute a natural completion of the framework of conventional quantum theory for discussing the statistics of an arbitrary sequence of observations. (orig.) 891 HJ/orig. 892 CKA

  17. Time-resolved VUV spectroscopy in the EXTRAP-T2 reversed field pinch

    International Nuclear Information System (INIS)

    Hedqvist, A.; Rachlew-Kaellne, E.

    1998-01-01

    Time-resolved VUV spectroscopy has been used to investigate the effects of impurities in a reversed field pinch operating with a resistive shell. Results of electron temperature, impurity ion densities, particle confinement time and Z eff together with a description of the interpretation and the equipment are presented. (author)

  18. Efficient degradation of H2S over transition metal modified TiO2 under VUV irradiation: Performance and mechanism

    Science.gov (United States)

    Liu, Gaoyuan; Ji, Jian; Hu, Peng; Lin, Sixin; Huang, Haibao

    2018-03-01

    Odor pollution causes great harm to the atmospheric environment and human health. H2S, as an odor gas, is highly toxic and corrosive and thus requires removal efficiently. In this study, TiO2 catalysts modified by transition metals including Mn, Cu, Ni and Co, were prepared using a modified sol-gelatin method and tested under UV-PCO or VUV-PCO process. H2S degradation was great enhanced in VUV-PCO compared with conventional UV-PCO. Among the catalysts, 1 wt% Mn-TiO2 showed the highest removal efficiency of 89.9%, which is 30 times higher than that under 254 nm UV irradiation. Residual ozone in the outlet can be completely eliminated by Mn-TiO2. Photocatalytic oxidation, photolysis and ozone-assisted catalytic oxidation all involved in the VUV-PCO process and their contribution were determined by H2S removal efficiency.

  19. A high resolution photoemission study of surface core-level shifts in clean and oxygen-covered Ir(2 1 0) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Gladys, M.J.; Ermanoski, I.; Jackson, G.; Quinton, J.S.; Rowe, J.E.; Madey, T.E. E-mail: madey@physics.rutgers.edu

    2004-04-01

    High resolution soft X-ray photoemission electron spectroscopy (SXPS), using synchrotron radiation, is employed to investigate 4f core-level features of four differently-prepared Ir(2 1 0) surfaces: clean planar, oxygen-covered planar, oxygen-induced faceted, and clean faceted surfaces. Surface and bulk peak identifications are supported by measurements at different photon energies (thus probing different electron escape depths) and variable emission angles. Iridium 4f{sub 7/2} photoemission spectra are fitted with Doniach-Sunjic lineshapes. The surface components are identified with core levels positioned at lower binding energies than the bulk components, in contrast to previous reports of binding energy inversion on Ir(1 0 0) (1x1) and (5x1) surfaces. For clean planar Ir(2 1 0) three surface Ir 4f{sub 7/2} features are observed with core-level shifts of -765, -529, and -281 meV, with respect to the bulk; these are associated with the first, second and third layers of atoms, respectively, for atomically rough Ir(2 1 0). Adsorption of oxygen onto the planar Ir(2 1 0) surface is found to cause a suppression and shift of the surface features to higher binding energies. Annealing at T{>=}600 K in oxygen produces a faceted surface as verified by low energy electron diffraction (LEED). A comparison of planar and faceted oxygen-covered surfaces reveals minor differences in the normal emission SXPS spectra, while grazing emission spectra exhibit differences. The SXPS spectrum of the clean, faceted Ir(2 1 0) exhibits small differences in comparison to the clean planar case, with surface features having binding energy shifts of -710, -450, and -230 meV.

  20. Crystal structures and photoelectron spectra of some trimethanoanthracenes, tetramethanonaphthacenes, and pentamethanopentacenes. Experimental evidence for laticyclic hyperconjugation

    DEFF Research Database (Denmark)

    Paddon-Row, Michael N.; Englehardt, Lutz M.; Skelton, Brian W.

    1987-01-01

    Photoelectron (p.e.) spectra of the series of dienes (), (), ()-(), and crystal structures for the dodecachlorodienes()-() are reported. The spectra revealed large [small pi]-splitting energies of 0.32 and 0.52 eV for () and () respectively. The value of () is attributed to the presence of orbita...

  1. Rapid identification of Pterocarpus santalinus and Dalbergia louvelii by FTIR and 2D correlation IR spectroscopy

    Science.gov (United States)

    Zhang, Fang-Da; Xu, Chang-Hua; Li, Ming-Yu; Huang, An-Min; Sun, Su-Qin

    2014-07-01

    Since Pterocarpus santalinus and Dalbergia louvelii, which are of precious Rosewood, are very similar in their appearance and anatomy characteristics, cheaper Hongmu D. louvelii is often illegally used to impersonate valuable P. santalinus, especially in Chinese furniture manufacture. In order to develop a rapid and effective method for easy confused wood furniture differentiation, we applied tri-step identification method, i.e., conventional infrared spectroscopy (FT-IR), second derivative infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2DCOS-IR) spectroscopy to investigate P. santalinus and D. louvelii furniture. According to FT-IR and SD-IR spectra, it has been found two unconditional stable difference at 848 cm-1 and 700 cm-1 and relative stable differences at 1735 cm-1, 1623 cm-1, 1614 cm-1, 1602 cm-1, 1509 cm-1, 1456 cm-1, 1200 cm-1, 1158 cm-1, 1055 cm-1, 1034 cm-1 and 895 cm-1 between D. louvelii and P. santalinus IR spectra. The stable discrepancy indicates that the category of extractives is different between the two species. Besides, the relative stable differences imply that the content of holocellulose in P. santalinus is more than that of D. louvelii, whereas the quantity of extractives in D. louvelii is higher. Furthermore, evident differences have been observed in their 2DCOS-IR spectra of 1550-1415 cm-1 and 1325-1030 cm-1. P. santalinus has two strong auto-peaks at 1459 cm-1 and 1467 cm-1, three mid-strong auto-peaks at 1518 cm-1, 1089 cm-1 and 1100 cm-1 and five weak auto-peaks at 1432 cm-1, 1437 cm-1, 1046 cm-1, 1056 cm-1 and 1307 cm-1 while D. louvelii has four strong auto-peaks at 1465 cm-1, 1523 cm-1, 1084 cm-1 and 1100 cm-1, four mid-strong auto-peaks at 1430 cm-1, 1499 cm-1, 1505 cm-1 and 1056 cm-1 and two auto-peaks at 1540 cm-1 and 1284 cm-1. This study has proved that FT-IR integrated with 2DCOS-IR could be applicable for precious wood furniture authentication in a direct, rapid and holistic manner.

  2. Laser sources and techniques for spectroscopy and dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Kung, A.H. [Lawrence Berkeley Laboratory, CA (United States)

    1993-12-01

    This program focuses on the development of novel laser and spectroscopic techniques in the IR, UV, and VUV regions for studying combustion related molecular dynamics at the microscopic level. Laser spectroscopic techniques have proven to be extremely powerful in the investigation of molecular processes which require very high sensitivity and selectivity. The authors approach is to use quantum electronic and non-linear optical techniques to extend the spectral coverage and to enhance the optical power of ultrahigh resolution laser sources so as to obtain and analyze photoionization, fluorescence, and photoelectron spectra of jet-cooled free radicals and of reaction products resulting from unimolecular and bimolecular dissociations. New spectroscopic techniques are developed with these sources for the detection of optically thin and often short-lived species. Recent activities center on regenerative amplification of high resolution solid-state lasers, development of tunable high power mid-IR lasers and short-pulse UV/VUV tunable lasers, and development of a multipurpose high-order suppressor crossed molecular beam apparatus for use with synchrotron radiation sources. This program also provides scientific and technical support within the Chemical Sciences Division to the development of LBL`s Combustion Dynamics Initiative.

  3. Laser-plasma sourced, temperature dependent, VUV spectrophotometer using dispersive analysis

    International Nuclear Information System (INIS)

    French, R.H.

    1990-01-01

    We have developed a vacuum ultraviolet spectrophotometer with wide energy and temperature range coverage, utilizing a laser-plasma light source (LPLS), CO 2 -laser sample heating and time-resolved dispersive analysis. Reflection and transmission spectra can be taken from 1.7 to 40 eV (31-700 nm) on samples at 15-1800 K with a time resolution of 20-400 ns. These capabilities permit the study of the temperature dependence of the electronic structure, encompassing the effects of thermal lattice expansion and electron-phonon interaction, and changes in the electronic structure associated with equilibrium and metastable phase transitions and stress relaxation. The LPLS utilizes a samarium laser-plasma created by a Q-switched Nd:YAG laser (500 mJ/pulse) to produce high brightness, stable, continuum radiation. The spectrophotometer is of a single beam design using calibrated iridium reference mirrors. White light is imaged off the sample in to the entrance slit of a 1-m polychromator. The resolution is 0.1 to 0.3 nm. The dispersed light is incident on a focal plane phosphor, fiber-optic-coupled to an image-intensified reticon detector. For spectroscopy between 300 and 1800 K, the samples are heated in situ with a 150 Watt CO 2 laser. The signal to noise ratio in the VUV, for samples at 1800 K, is excellent. From 300 K to 15 K samples are cooled using a He cryostat. (orig.)

  4. Simulation of attenuated total reflection infrared absorbance spectra: applications to automotive clear coat forensic analysis.

    Science.gov (United States)

    Lavine, Barry K; Fasasi, Ayuba; Mirjankar, Nikhil; Nishikida, Koichi; Campbell, Jay

    2014-01-01

    Attenuated total reflection (ATR) is a widely used sampling technique in infrared (IR) spectroscopy because minimal sample preparation is required. Since the penetration depth of the ATR analysis beam is quite shallow, the outer layers of a laminate or multilayered paint sample can be preferentially analyzed with the entire sample intact. For this reason, forensic laboratories are taking advantage of ATR to collect IR spectra of automotive paint systems that may consist of three or more layers. However, the IR spectrum of a paint sample obtained by ATR will exhibit distortions, e.g., band broadening and lower relative intensities at higher wavenumbers, compared with its transmission counterpart. This hinders library searching because most library spectra are measured in transmission mode. Furthermore, the angle of incidence for the internal reflection element, the refractive index of the clear coat, and surface contamination due to inorganic contaminants can profoundly influence the quality of the ATR spectrum obtained for automotive paints. A correction algorithm to allow ATR spectra to be searched using IR transmission spectra of the paint data query (PDQ) automotive database is presented. The proposed correction algorithm to convert transmission spectra from the PDQ library to ATR spectra is able to address distortion issues such as the relative intensities and broadening of the bands, and the introduction of wavelength shifts at lower frequencies, which prevent library searching of ATR spectra using archived IR transmission data.

  5. FT-IR spectrum of grape seed oil and quantum models of fatty acids triglycerides

    Science.gov (United States)

    Berezin, K. V.; Antonova, E. M.; Shagautdinova, I. T.; Chernavina, M. L.; Dvoretskiy, K. N.; Grechukhina, O. N.; Vasilyeva, L. M.; Rybakov, A. V.; Likhter, A. M.

    2018-04-01

    FT-IR spectra of grape seed oil and glycerol were registered in the 650-4000 cm-1 range. Molecular models of glycerol and some fatty acids that compose the oil under study - linoleic, oleic, palmitic and stearic acids - as well as their triglycerides were developed within B3LYP/6-31G(d) density functional model. A vibrating FT-IR spectrum of grape seed oil was modeled on the basis of calculated values of vibrating wave numbers and IR intensities of the fatty acids triglycerides and with regard to their percentage. Triglyceride spectral bands that were formed by glycerol linkage vibrations were revealed. It was identified that triglycerol linkage has a small impact on the structure of fatty acids and, consequently, on vibrating wave numbers. The conducted molecular modeling became a basis for theoretical interpretation on 10 experimentally observed absorption bands in FT-IR spectrum of grape seed oil.

  6. Behaviour of large-area avalanche photodiodes under intense magnetic fields for VUV- visible- and X-ray photon detection

    International Nuclear Information System (INIS)

    Fernandes, L.M.P.; Antognini, A.; Boucher, M.; Conde, C.A.N.; Huot, O.; Knowles, P.; Kottmann, F.; Ludhova, L.; Mulhauser, F.; Pohl, R.; Schaller, L.A.; Santos, J.M.F. dos; Taqqu, D.; Veloso, J.F.C.A.

    2003-01-01

    The behaviour of large-area avalanche photodiodes for X-rays, visible and vacuum-ultra-violet (VUV) light detection in magnetic fields up to 5 T is described. For X-rays and visible light detection, the photodiode pulse amplitude and energy resolution were unaffected from 0 to 5 T, demonstrating the insensitivity of this type of detector to strong magnetic fields. For VUV light detection, however, the photodiode relative pulse amplitude decreases with increasing magnetic field intensity reaching a reduction of about 24% at 5 T, and the energy resolution degrades noticeably with increasing magnetic field

  7. National Synchrotron Light Source users manual: Guide to the VUV and x-ray beam lines

    International Nuclear Information System (INIS)

    Gmuer, N.F.; White-DePace, S.M.

    1987-08-01

    The success of the National Synchrotron Light Source in the years to come will be based, in large part, on the size of the users community and the diversity of the scientific disciplines represented by these users. In order to promote this philosophy, this National Synchrotron Light Source (NSLS) Users Manual: Guide to the VUV and X-Ray Beam Lines, has been published. This manual serves a number of purposes. In an effort to attract new research, it will present to the scientific community-at-large the current and projected architecture and capabilities of the various VUV and x-ray beam lines and storage rings. We anticipate that this publication will be updated periodically in order to keep pace with the constant changes at the NSLS

  8. Alternative interpretation of infrared spectra of the zeolite NaHY and 1-butene system

    Energy Technology Data Exchange (ETDEWEB)

    Foerster, H.; Seelemann, R.

    1979-01-01

    A Fourier transform IR study of the adsorption and isomerization of n-butenes on type A zeolites showed an essential similarity of the IR spectra of pure 1-butene absorbed on NaY and NaA zeolites. This led to an interpretation of the IR spectra of 1-butene on NaHY zeolites in terms of the isomerization to the cis- and trans-2-butene, rather than oligomerization on NaY and oligomerization, isomerization, fragmentation, or further side reaction on NaHY, as suggested by Ceckiewicz et al. The temperature-programed desorption measurements at temperatures up to 700/sup 0/K used by Ceckiewicz to analyze IR spectra taken at room temperature seem to be unsuitable for this purpose since subsequent reactions at higher temperatures cannot be ruled out.

  9. Time-resolved VUV spectroscopy in the EXTRAP-T2 reversed field pinch

    Science.gov (United States)

    Hedqvist, Anders; Rachlew-Källne, Elisabeth

    1998-09-01

    Time-resolved VUV spectroscopy has been used to investigate the effects of impurities in a reversed field pinch operating with a resistive shell. Results of electron temperature, impurity ion densities, particle confinement time and 0741-3335/40/9/004/img1 together with a description of the interpretation and the equipment are presented.

  10. Spitzer Observations of the X-ray Sources of NGC 4485/90

    Science.gov (United States)

    Vazquez, Gerardo A.; Colbert, E.; Hornschemeier, A.; Malhotra, S.; Roberts, T.; Ward, M.

    2006-06-01

    The mechanism for forming (or igniting) so-called Ultra-Luminous X- ray sources (ULXs) is very poorly understood. In order to investigate the stellar and gaseous environment of ULXs, we have observed the nearby starburst galaxy system NGC 4485/90 with Spitzer's IRAC and IRS instruments. High-quality mid-infrared images and spectra are used to characterize the stellar history of stars near the ULXs, and the ionization state of the surrounding gas. NGC 4485/90 fortuitively hosts six ULXs, and we have analyzed IRAC images and IRS spectra of all six regions. We also observed two "comparison" regions with no X-ray sources. Here we present our preliminary findings on the similarities and differences between the stellar and gaseous components near the ULXs.

  11. Storage-ring FEL for the vuv

    International Nuclear Information System (INIS)

    Peterson, J.M.; Bisognano, J.J.; Garren, A.A.; Halbach, K.; Kim, K.J.; Sah, R.C.

    1984-09-01

    A free-electron laser for the vuv operating in a storage ring requires an electron beam of high density and low energy spread and a short wavelength, narrow-gap undulator. These conditions tend to produce longitudinal and transverse beam instabilities, excessive beam growth through multiple intrabeam scattering, and a short gas-scattering lifetime. Passing the beam only occasionally through the undulator in a by-pass straight section, as proposed by Murphy and Pellegrini, allows operation in a high-gain, single-pass mode and a long gas-scattering lifetime. Several storage ring designs have been considered to see how best to satisfy the several requirements. Each features a by-pass, a low-emittance lattice, and built-in wigglers for enhanced damping to counteract the intra-beam scattering. 15 references, 3 figures, 2 tables

  12. Spectroscopic studies of ozone in cryosolutions: FT-IR spectra of 16O3 in liquid nitrogen, oxygen, argon and krypton

    Science.gov (United States)

    Bulanin, Kirill M.; Bulanin, Michael O.; Rudakova, Aida V.; Kolomijtsova, Tatiana D.; Shchepkin, Dmitrij N.

    2018-03-01

    We have measured and interpreted the IR spectra of ozone dissolved in liquid nitrogen, oxygen, argon, and krypton in the 650-4700 cm-1 spectral region at 79-117 K. Frequency shifts, band intensities and bandshapes of 22 spectral features of soluted ozone were analyzed. The bands of the A1 symmetry have a complex contour and possess an excess intensity with respect to the value of the purely vibrational transition moment. It was found that this effect is related to the manifestation of the Coriolis interaction. The bandshape distortion manifests itself as an additional intensity from the side of the B1 symmetry band being an intensity source in the case of the Coriolis interaction.

  13. Uncooled Radiation Hard SiC Schottky VUV Detectors Capable of Single Photon Sensing, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — This project seeks to design, fabricate, characterize and commercialize very large area, uncooled and radiative hard 4H-SiC VUV detectors capable of near single...

  14. PFI-ZEKE (Pulsed Field Ionization-Zero Electron Kinetic Energy) para el estudio de iones

    Science.gov (United States)

    Castaño, F.; Fernández, J. A.; Basterretxea, A. Longarte. F.; Sánchez Rayo, M. N.; Martínez, R.

    Entre las áreas hacia donde ha evolucionado la Química en los últimos años están los estudios de sistemas con especies reactivas de alta energía y los dominados por fuerzas intermoleculares débiles, con energías de unas pocas kcal/mol. En efecto, el estudio de las propiedades de los iones, comenzando por su relación con la molécula neutra de la que procede, la energía de ionización, los estados vibracionales y rotacionales, energías de enlace de Van der Waals entre el ión y una amplia variedad de otras moléculas, sus confórmeros o isómeros y sus reacciones o semi-reacciones químicas están en la raíz de la necesidad de la espectroscopía conocida como PFI-ZEKE, Pulsed Field Ionization-Zero Electron Kinetic Energy. Entre las aplicaciones que requieren estos conocimientos se encuentran la generación de plasmas para la fabricación de semiconductores, memorias magnéticas, etc, así como los sistemas astrofísicos, la ionosfera terrestre, etc. La espectroscopía ZEKE es una evolución de las de fluorescencia inducida por láser, LIF, ionización multifotónica acrecentada por resonancia, REMPI, con uno y dos colores y acoplada a un sistema de tiempo de vuelo, REMPI-TOF-MS, y las espectroscopías de doble resonancia IR-UV y UV-UV. Sus espectros y la ayuda de cálculos ab inicio permite determinar las energías de enlace de complejos de van der Waals en estados fundamental y excitados, identificar confórmeros e isómeros, obtener energías de ionización experimentales aproximadas (100 cm-1) y otras variables de interés. Al igual que con LIF, REMPI y dobles resonancias, es posible utilizar muestras gaseosas, pero los espectros están muy saturados de bandas y su interpretación es difícil o imposible. Se evitan estas dificultades estudiando las moléculas o complejos en expansiones supersónicas, donde la T de los grados de libertad solo alcanzan unos pocos K. Para realizar experimentos de ZEKE hay que utilizar una propiedad recientemente

  15. FBRDLR: Fast blind reconstruction approach with dictionary learning regularization for infrared microscopy spectra

    Science.gov (United States)

    Liu, Tingting; Liu, Hai; Chen, Zengzhao; Chen, Yingying; Wang, Shengming; Liu, Zhi; Zhang, Hao

    2018-05-01

    Infrared (IR) spectra are the fingerprints of the molecules, and the spectral band location closely relates to the structure of a molecule. Thus, specimen identification can be performed based on IR spectroscopy. However, spectrally overlapping components prevent the specific identification of hyperfine molecular information of different substances. In this paper, we propose a fast blind reconstruction approach for IR spectra, which is based on sparse and redundant representations over a dictionary. The proposed method recovers the spectrum with the discrete wavelet transform dictionary on its content. The experimental results demonstrate that the proposed method is superior because of the better performance when compared with other state-of-the-art methods. The method the authors used remove the instrument aging issue to a large extent, thus leading the reconstruction IR spectra a more convenient tool for extracting features of an unknown material and interpreting it.

  16. FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one.

    Science.gov (United States)

    Muthu, S; Prasath, M; Paulraj, E Isac; Balaji, R Arun

    2014-01-01

    The Fourier Transform infrared and Fourier Transform Raman spectra of 7-chloro-5 (2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one (7C3D4B) were recorded in the regions 4000-400 and 4000-100 cm(-1), respectively. The appropriate theoretical spectrograms for the IR and Raman spectra of the title molecule were also constructed. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they supported each other. Stability of the molecule arising from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond-like weak interaction has been analyzed using natural bond orbital (NBO) analysis by using B3LYP/6-31G(d,p) method. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second-order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ, and Δα) are calculated using HF/6-31G(d,p) and B3LYP/6-31G(d,p) methods based on the finite-field approach. Copyright © 2013 Elsevier B.V. All rights reserved.

  17. Photochemical defluorination of aqueous perfluorooctanoic acid (PFOA) by Fe(0)/GAC micro-electrolysis and VUV-Fenton photolysis.

    Science.gov (United States)

    Zhang, Li-Hong; Cheng, Jian-Hua; You, Xia; Liang, Xiao-Yan; Hu, Yong-You

    2016-07-01

    Perfluorooctanoic acid (PFOA) is extremely persistent and bioaccumulative in the environment; thus, it is very urgent to investigate an effective and moderate technology to treat the pollution of PFOA. In this study, a process combined iron and granular activated carbon (Fe(0)/GAC) micro-electrolysis with VUV-Fenton system is employed for the remediation of PFOA. Approximately 50 % PFOA (10 mg L(-1)) could be efficiently defluorinated under the following conditions: pH 3.0, dosage of Fe 7.5 g L(-1), dosage of GAC 12.5 g L(-1), and concentration of H2O2 22.8 mmol L(-1). Meanwhile, during the process, evident defluorination was observed and the concentration of fluoride ion was eventually 3.23 mg L(-1). The intermediates including five shorter-chain perfluorinated carboxylic acids (PFCAs), i.e., C7, C6, C5, C4, and C3, were also analyzed by high-performance liquid chromatography tandem mass spectrometry (HPLC/MS/MS) and defluorination mechanisms of PFOA was proposed, which involved photochemical of OH·, direct photolysis (185-nm VUV), and photocatalytic degradation of PFOA in the presence of Fe(3+) (254-nm UV).

  18. Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

    International Nuclear Information System (INIS)

    Pirali, O.; Gruet, S.; Kisiel, Z.; Goubet, M.; Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G.

    2015-01-01

    Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C 9 H 7 N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν 45 and ν 44 vibrational modes (located at about 168 cm −1 and 178 cm −1 , respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations

  19. Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

    Science.gov (United States)

    Pirali, O.; Kisiel, Z.; Goubet, M.; Gruet, S.; Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G.

    2015-03-01

    Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C9H7N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν45 and ν44 vibrational modes (located at about 168 cm-1 and 178 cm-1, respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.

  20. Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

    Energy Technology Data Exchange (ETDEWEB)

    Pirali, O.; Gruet, S. [AILES Beamline, Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, 91192 Gif-sur-Yvette cedex (France); Institut des Sciences Moléculaires d’Orsay, UMR8214 CNRS – Université Paris-Sud, Bât. 210, 91405 Orsay cedex (France); Kisiel, Z. [Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Goubet, M. [Laboratoire de Physique des Lasers, Atomes et Molécules, UMR 8523 CNRS - Université Lille 1, Bâtiment P5, F-59655 Villeneuve d’Ascq Cedex (France); Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G. [Laboratoire de Physico-Chimie de l’Atmosphère, EA-4493, Université du Littoral – Côte d’Opale, 59140 Dunkerque (France)

    2015-03-14

    Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C{sub 9}H{sub 7}N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν{sub 45} and ν{sub 44} vibrational modes (located at about 168 cm{sup −1} and 178 cm{sup −1}, respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.

  1. Quench observation using quench antennas on RHIC IR quadrupole magnets

    International Nuclear Information System (INIS)

    Ogitsu, T.; Terashima, A.; Tsuchiya, K.; Ganetis, G.; Muratore, J.; Wanderer, P.

    1995-01-01

    Quench observation using quench antennas is now being performed routinely on RHIC dipole and quadrupole magnets. Recently, a quench antenna was used on a RHIC IR magnet which is heavily instrumented with voltage taps. It was confirmed that the signals detected in the antenna coils do not contradict the voltage tap signals. The antenna also detects a sign of mechanical disturbance which could be related to a training quench. This paper summarizes signals detected in the antenna and discusses possible causes of these signals

  2. Quench observation using quench antennas on RHIC IR quadrupole magnets

    International Nuclear Information System (INIS)

    Ogitsu, T.; Terashima, A.; Tsuchiya, K.; Ganetis, G.; Muratore, J.; Wanderer, P.

    1996-01-01

    Quench observation using quench antennas is now being performed routinely on RHIC dipole and quadrupole magnets. Recently, a quench antenna was used on a RHIC IR magnet which is heavily instrumented with voltage taps. It was confirmed that the signals detected in the antenna coils do not contradict the voltage tap signals. The antenna also detects a sign of mechanical disturbance which could be related to a training quench. This paper summarizes signals detected in the antenna and discusses possible causes of these signals

  3. Characteristics and performance of the Los Alamos VUV beamline at the NSLS

    International Nuclear Information System (INIS)

    Bartlett, R.J.; Trela, W.J.; Michaud, F.D.; Southworth, S.H.; Alkire, R.W.; Roy, P.; Rothe, R.; Walsh, P.J.; Shinn, N.

    1988-01-01

    We describe the design and performance of the Los Alamos VUV synchrotron radiation beamline, U3C, on the VUV ring of the National Synchrotron Light Source at Brookhaven National Laboratory. The beamline uses separate function optics to collect and focus the horizontally and vertically diverging beam. The monochromator is a grazing incidence Rowland circle instrument of the extended grasshopper design (ERG). A postmonochromator refocusing mirror is used to focus or collimate the diverging beam from the monochromator. The beamline control and diagnostics systems are also discussed. Particular emphasis in the design has been placed on the reduction of stray and harmonic light. Higher order light is reduced by a grazing angle mirror low pass filter installed immediately downstream from the monochromator while stray light is reduced through the use of baffles and thin film filters. Also included in the line is a differential pumping section that permits gas phase and other experiments requiring pressures in the 10 -5 to 10 -4 Torr range to be coupled to the beamline. (orig.)

  4. High resolution spectroscopy over 8500-8750 Å for GAIA library of synthetic spectra for T_eff <= 7500 K

    Science.gov (United States)

    Munari, U.; Castelli, F.

    2000-01-01

    We present a library of synthetic spectra characterized by -2.5 7500 K will be given later on in this series. The 254 synthetic spectra presented here are based on Kurucz's codes and line data and have been computed over a more extended wavelength interval (7650-8750 Ä) than that currently baselined for implementation on GAIA, i.e. the 8500-8750 Ä. This last range is dominated by the near-IR Ca II triplet and the head of the Paschen series. The more extended wavelength range allows us to investigate the behaviour of other strong near-IR spectral features (severely contaminated by telluric absorptions in ground-based observed spectra) as the K I doublet (7664, 7699 Ä), the Na I doublet (8183, 8194 Ä) and the lines of Fe I multiplet N.60 at 8327 and 8388 Ä. The synthetic spectra support our previous conclusions about the superior performance of the Paschen/Ca II 8500-8750 Ä region in meeting the GAIA requirements when compared to other near-IR intervals of similar bigtriangleup lambda = 250 Ä. Table 2 are only available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsweb.u-strasbg.fr/Abstract.html Figures 5-93 are only available in electronic form at the http://www.edpsciences.org The spectra are also available in electronic form at the CDS or via the personal HomePage http://ulisse.pd.astro.it/Astro/Atlases/

  5. Hydrothermal synthesis and luminescent properties of LnPO4:Tb,Bi (Ln=La,Gd) phosphors under UV/VUV excitation

    International Nuclear Information System (INIS)

    Wang Yuhua; Wu Chunfang; Wei Jie

    2007-01-01

    Monoclinic LnPO 4 :Tb,Bi (Ln=La,Gd) phosphors were prepared by hydrothermal reaction and their luminescent properties under ultraviolet (UV) and vacuum ultraviolet (VUV) excitation were investigated. LaPO 4 :Tb,Bi phosphor and GdPO 4 :Tb phosphor showed the strongest emission intensity under 254 and 147 nm excitation, respectively, because of the different energy transfer models. In UV region, Bi 3+ absorbed most energy then transferred to Tb 3+ , but in VUV region it was the host which absorbed most energy and transferred to Tb 3+

  6. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.

    Science.gov (United States)

    Danecek, Petr; Kapitán, Josef; Baumruk, Vladimír; Bednárová, Lucie; Kopecký, Vladimír; Bour, Petr

    2007-06-14

    The difference spectroscopy of the Raman optical activity (ROA) provides extended information about molecular structure. However, interpretation of the spectra is based on complex and often inaccurate simulations. Previously, the authors attempted to make the calculations more robust by including the solvent and exploring the role of molecular flexibility for alanine and proline zwitterions. In the current study, they analyze the IR, Raman, and ROA spectra of these molecules with the emphasis on the force field modeling. Vibrational harmonic frequencies obtained with 25 ab initio methods are compared to experimental band positions. The role of anharmonic terms in the potential and intensity tensors is also systematically explored using the vibrational self-consistent field, vibrational configuration interaction (VCI), and degeneracy-corrected perturbation calculations. The harmonic approach appeared satisfactory for most of the lower-wavelength (200-1800 cm(-1)) vibrations. Modern generalized gradient approximation and hybrid density functionals, such as the common B3LYP method, provided a very good statistical agreement with the experiment. Although the inclusion of the anharmonic corrections still did not lead to complete agreement between the simulations and the experiment, occasional enhancements were achieved across the entire region of wave numbers. Not only the transitional frequencies of the C-H stretching modes were significantly improved but also Raman and ROA spectral profiles including N-H and C-H lower-frequency bending modes were more realistic after application of the VCI correction. A limited Boltzmann averaging for the lowest-frequency modes that could not be included directly in the anharmonic calculus provided a realistic inhomogeneous band broadening. The anharmonic parts of the intensity tensors (second dipole and polarizability derivatives) were found less important for the entire spectral profiles than the force field anharmonicities (third

  7. Comparison of gate dielectric plasma damage from plasma-enhanced atomic layer deposited and magnetron sputtered TiN metal gates

    Energy Technology Data Exchange (ETDEWEB)

    Brennan, Christopher J.; Neumann, Christopher M.; Vitale, Steven A., E-mail: steven.vitale@ll.mit.edu [Lincoln Laboratory, Massachusetts Institute of Technology, Lexington, Massachusetts 02420 (United States)

    2015-07-28

    Fully depleted silicon-on-insulator transistors were fabricated using two different metal gate deposition mechanisms to compare plasma damage effects on gate oxide quality. Devices fabricated with both plasma-enhanced atomic-layer-deposited (PE-ALD) TiN gates and magnetron plasma sputtered TiN gates showed very good electrostatics and short-channel characteristics. However, the gate oxide quality was markedly better for PE-ALD TiN. A significant reduction in interface state density was inferred from capacitance-voltage measurements as well as a 1200× reduction in gate leakage current. A high-power magnetron plasma source produces a much higher energetic ion and vacuum ultra-violet (VUV) photon flux to the wafer compared to a low-power inductively coupled PE-ALD source. The ion and VUV photons produce defect states in the bulk of the gate oxide as well as at the oxide-silicon interface, causing higher leakage and potential reliability degradation.

  8. Time-resolved photoelectron spectroscopy of IR-driven electron dynamics in a charge transfer model system.

    Science.gov (United States)

    Falge, Mirjam; Fröbel, Friedrich Georg; Engel, Volker; Gräfe, Stefanie

    2017-08-02

    If the adiabatic approximation is valid, electrons smoothly adapt to molecular geometry changes. In contrast, as a characteristic of diabatic dynamics, the electron density does not follow the nuclear motion. Recently, we have shown that the asymmetry in time-resolved photoelectron spectra serves as a tool to distinguish between these dynamics [Falge et al., J. Phys. Chem. Lett., 2012, 3, 2617]. Here, we investigate the influence of an additional, moderately intense infrared (IR) laser field, as often applied in attosecond time-resolved experiments, on such asymmetries. This is done using a simple model for coupled electronic-nuclear motion. We calculate time-resolved photoelectron spectra and their asymmetries and demonstrate that the spectra directly map the bound electron-nuclear dynamics. From the asymmetries, we can trace the IR field-induced population transfer and both the field-driven and intrinsic (non-)adiabatic dynamics. This holds true when considering superposition states accompanied by electronic coherences. The latter are observable in the asymmetries for sufficiently short XUV pulses to coherently probe the coupled states. It is thus documented that the asymmetry is a measure for phases in bound electron wave packets and non-adiabatic dynamics.

  9. Determining the best forecasting method to estimate unitary charges price indexes of PFI data in central region Peninsular Malaysia

    Science.gov (United States)

    Ahmad Kamaruddin, Saadi Bin; Md Ghani, Nor Azura; Mohamed Ramli, Norazan

    2013-04-01

    The concept of Private Financial Initiative (PFI) has been implemented by many developed countries as an innovative way for the governments to improve future public service delivery and infrastructure procurement. However, the idea is just about to germinate in Malaysia and its success is still vague. The major phase that needs to be given main attention in this agenda is value for money whereby optimum efficiency and effectiveness of each expense is attained. Therefore, at the early stage of this study, estimating unitary charges or materials price indexes in each region in Malaysia was the key objective. This particular study aims to discover the best forecasting method to estimate unitary charges price indexes in construction industry by different regions in the central region of Peninsular Malaysia (Selangor, Federal Territory of Kuala Lumpur, Negeri Sembilan, and Melaka). The unitary charges indexes data used were from year 2002 to 2011 monthly data of different states in the central region Peninsular Malaysia, comprising price indexes of aggregate, sand, steel reinforcement, ready mix concrete, bricks and partition, roof material, floor and wall finishes, ceiling, plumbing materials, sanitary fittings, paint, glass, steel and metal sections, timber and plywood. At the end of the study, it was found that Backpropagation Neural Network with linear transfer function produced the most accurate and reliable results for estimating unitary charges price indexes in every states in central region Peninsular Malaysia based on the Root Mean Squared Errors, where the values for both estimation and evaluation sets were approximately zero and highly significant at p Malaysia. The estimated price indexes of construction materials will contribute significantly to the value for money of PFI as well as towards Malaysian economical growth.

  10. Real time observation of proteolysis with Fourier transform infrared (FT-IR) and UV-circular dichroism spectroscopy: Watching a protease eat a protein

    Science.gov (United States)

    Güler, Günnur; Džafić, Enela; Vorob'ev, Mikhail M.; Vogel, Vitali; Mäntele, Werner

    2011-06-01

    Fourier transform infrared (FT-IR)- and UV-circular dichroism (UV-CD) spectroscopy have been used to study real-time proteolytic digestion of β-lactoglobulin (β-LG) and β-casein (β-CN) by trypsin at various substrate/enzyme ratios in D 2O-buffer at 37 °C. Both techniques confirm that protein substrate looses its secondary structure upon conversion to the peptide fragments. This perturbation alters the backbone of the protein chain resulting in conformational changes and degrading of the intact protein. Precisely, the most significant spectral changes which arise from digestion take place in the amide I and amide II regions. The FT-IR spectra for the degraded β-LG show a decrease around 1634 cm -1, suggesting a decrease of β-sheet structure in the course of hydrolysis. Similarly, the intensity around the 1654 cm -1 band decreases for β-CN digested by trypsin, indicating a reduction in the α-helical part. On the other hand, the intensity around ˜1594 cm -1 and ˜1406 cm -1 increases upon enzymatic breakdown of both substrates, suggesting an increase in the antisymmetric and symmetric stretching modes of free carboxylates, respectively, as released digestion products. Observation of further H/D exchange in the course of digestion manifests the structural opening of the buried groups and accessibility to the core of the substrate. On the basis of the UV-CD spectra recorded for β-LG and β-CN digested by trypsin, the unordered structure increases concomitant with a decrease in the remaining structure, thus, revealing breakdown of the intact protein into smaller fragments. This model study in a closed reaction system may serve as a basis for the much more complex digestion processes in an open reaction system such as the stomach.

  11. Mid-Infrared Spectral Properties of IR QSOs

    International Nuclear Information System (INIS)

    Xia, X. Y.; Cao, C.; Mao, S.; Deng, Z. G.

    2008-01-01

    We analyse mid-infrared (MIR) spectroscopic properties for 19 ultra-luminous infrared quasars (IR QSOs) in the local universe based on the spectra from the Infrared Spectrograph on board the Spitzer Space Telescope. The MIR properties of IR QSOs are compared with those of optically-selected Palomar-Green QSOs (PG QSOs) and ultra-luminous infrared galaxies (ULIRGs). The average MIR spectral features from ∼5 to 30 μm, including the spectral slopes, 6.2 μm PAH emission strengths and [NeII] 12.81 μm luminosities of IR QSOs, differ from those of PG QSOs. In contrast, IR QSOs and ULIRGs have comparable PAH and [NeII] luminosities. These results are consistent with IR QSOs being at a transitional stage from ULIRGs to classical QSOs. We also find the correlation between the EW (PAH 6.2 μm) and outflow velocities suggests that star formation activities are suppressed by feedback from AGNs and/or supernovae.

  12. Spectra and physical properties of Taurid meteoroids

    Science.gov (United States)

    Matlovič, Pavol; Tóth, Juraj; Rudawska, Regina; Kornoš, Leonard

    2017-09-01

    Taurids are an extensive stream of particles produced by comet 2P/Encke, which can be observed mainly in October and November as a series of meteor showers rich in bright fireballs. Several near-Earth asteroids have also been linked with the meteoroid complex, and recently the orbits of two carbonaceous meteorites were proposed to be related to the stream, raising interesting questions about the origin of the complex and the composition of 2P/Encke. Our aim is to investigate the nature and diversity of Taurid meteoroids by studying their spectral, orbital, and physical properties determined from video meteor observations. Here we analyze 33 Taurid meteor spectra captured during the predicted outburst in November 2015 by stations in Slovakia and Chile, including 14 multi-station observations for which the orbital elements, material strength parameters, dynamic pressures, and mineralogical densities were determined. It was found that while orbits of the 2015 Taurids show similarities with several associated asteroids, the obtained spectral and physical characteristics point towards cometary origin with highly heterogeneous content. Observed spectra exhibited large dispersion of iron content and significant Na intensity in all cases. The determined material strengths are typically cometary in the KB classification, while PE criterion is on average close to values characteristic for carbonaceous bodies. The studied meteoroids were found to break up under low dynamic pressures of 0.02-0.10 MPa, and were characterized by low mineralogical densities of 1.3-2.5 g cm-3. The widest spectral classification of Taurid meteors to date is presented.

  13. A compact PE memory for vision chips

    Science.gov (United States)

    Cong, Shi; Zhe, Chen; Jie, Yang; Nanjian, Wu; Zhihua, Wang

    2014-09-01

    This paper presents a novel compact memory in the processing element (PE) for single-instruction multiple-data (SIMD) vision chips. The PE memory is constructed with 8 × 8 register cells, where one latch in the slave stage is shared by eight latches in the master stage. The memory supports simultaneous read and write on the same address in one clock cycle. Its compact area of 14.33 μm2/bit promises a higher integration level of the processor. A prototype chip with a 64 × 64 PE array is fabricated in a UMC 0.18 μm CMOS technology. Five types of the PE memory cell structure are designed and compared. The testing results demonstrate that the proposed PE memory architecture well satisfies the requirement of the vision chip in high-speed real-time vision applications, such as 1000 fps edge extraction.

  14. A compact PE memory for vision chips

    International Nuclear Information System (INIS)

    Shi Cong; Chen Zhe; Yang Jie; Wu Nanjian; Wang Zhihua

    2014-01-01

    This paper presents a novel compact memory in the processing element (PE) for single-instruction multiple-data (SIMD) vision chips. The PE memory is constructed with 8 × 8 register cells, where one latch in the slave stage is shared by eight latches in the master stage. The memory supports simultaneous read and write on the same address in one clock cycle. Its compact area of 14.33 μm 2 /bit promises a higher integration level of the processor. A prototype chip with a 64 × 64 PE array is fabricated in a UMC 0.18 μm CMOS technology. Five types of the PE memory cell structure are designed and compared. The testing results demonstrate that the proposed PE memory architecture well satisfies the requirement of the vision chip in high-speed real-time vision applications, such as 1000 fps edge extraction. (semiconductor integrated circuits)

  15. Closed N-shell alkali spectra

    International Nuclear Information System (INIS)

    Ellis, D.G.; Curtis, L.J.

    1982-01-01

    Term values and ionization potentials have been calculated for several ions in the promethium (N = 61) isoelectronic sequence. As the nuclear charge is increased, the ground configuration changes from 4f 13 5s 2 to 4f 14 5s giving the upper portion of the sequence an alkali-like character. According to our most recent Hartree-Fock calculations with first-order relativistic corrections, the ground term is 5s 2 S for Z > 77 (Ir XVII) and the first excited term is 5p 2 P 0 for Z > 84 (P 0 XXIV). Comparisons are made with calculations of Cowan in W XIV. The prospects for observation of these spectra in fast ion beams are discussed. (orig.)

  16. UV and VUV characteristics of (YGd)2O3:Eu phosphor particles prepared by spray pyrolysis from polymeric precursors

    International Nuclear Information System (INIS)

    Kim, E.J.; Kang, Y.C.; Park, H.D.; Ryu, S.K.

    2003-01-01

    Red-emitting (YGd) 2 O 3 :Eu phosphor particles, with high luminescence efficiency under vacuum ultraviolet (VUV) and ultraviolet (UV) excitation, were prepared by a large-scale spray pyrolysis process. To control the morphology of phosphor particles under severe preparation conditions, spray solution with polymeric precursors were introduced in spray pyrolysis. The prepared (YGd) 2 O 3 :Eu phosphor particles had spherical shape and filled morphology even after post-treatment irrespective of Gd/Y ratio. In the case of solution with polymeric precursors, long polymeric chains formed by esterification reaction in a hot tubular reactor; the droplets turned into viscous gel, which retarded the precipitation of nitrate salts and promoted the volume precipitation of droplets. The brightness of (YGd) 2 O 3 :Eu phosphor particles increased with increasing gadolinium content, and the Gd 2 O 3 :Eu phosphor had the highest luminescence intensity under UV and VUV excitation. The maximum peak intensity of Gd 2 O 3 :Eu phosphor particles under UV and VUV were 118 and 110% of the commercial Y 2 O 3 :Eu phosphor particles, respectively

  17. Morphology and parameters of crystallization the blend PE/Epoxy/PE-co-PEG

    International Nuclear Information System (INIS)

    Becker, Daniela; Coelho, Luiz Antonio Ferreira; Nack, Fernanda; Silva, Bruna Louise

    2014-01-01

    This study aims to evaluate the morphology and crystallization parameters of high density polyethylene (HDPE) with different concentrations of epoxy (DGEBA / OTBG), and the compatibility of this system was used and the copolymer polyethylene-block-poly (ethylene glycol) (PEG-co-PE). The blends were obtained by mechanical mixing on a torque rheometer (Haake). Determined the crystallization parameters of the test matrix differential scanning calorimetry (DSC) and by X-ray diffraction (XRD). The morphology of the system was analyzed by transmission electron microscopy (TEM). It was observed by XRD analysis that the addition of compatibilizer and epoxy resins do not interfere with the crystal structure of HDPE, indicating that the increase in crystallinity associated with the crystallization kinetics. It was observed that the compatibilizing helped the adhesion, reducing the size of the dispersed phase becomes a more stable morphology and obtaining a distribution of the dispersed epoxy phase. (author)

  18. EUV-VUV photochemistry in the upper atmospheres of Titan and the early Earth

    Science.gov (United States)

    Imanaka, H.; Smith, M. A.

    2010-12-01

    Titan, the organic-rich moon of Saturn, possesses a thick atmosphere of nitrogen, globally covered with organic haze layers. The recent Cassini’s INMS and CAPS observations clearly demonstrate the importance of complex organic chemistry in the ionosphere. EUV photon radiation is the major driving energy source there. Our previous laboratory study of the EUV-VUV photolysis of N2/CH4 gas mixtures demonstrates a unique role of nitrogen photoionization in the catalytic formation of complex hydrocarbons in Titan’s upper atmosphere (Imanaka and Smith, 2007, 2009). Such EUV photochemistry could also have played important roles in the formation of complex organic molecules in the ionosphere of the early Earth. It has been suggested that the early Earth atmosphere may have contained significant amount of reduced species (CH4, H2, and CO) (Kasting, 1990, Pavlov et al., 2001, Tian et al., 2005). Recent experimental study, using photon radiation at wavelengths longer than 110 nm, demonstrates that photochemical organic haze could have been generated from N2/CO2 atmospheres with trace amounts of CH4 or H2 (Trainer et al., 2006, Dewitt et al., 2009). However, possible EUV photochemical processes in the ionosphere are not well understood. We have investigated the effect of CO2 in the possible EUV photochemical processes in simulated reduced early Earth atmospheres. The EUV-VUV photochemistry using wavelength-tunable synchrotron light between 50 - 150 nm was investigated for gas mixtures of 13CO2/CH4 (= 96.7/3.3) and N2/13CO2/CH4 (= 90/6.7/3.3). The onsets of unsaturated hydrocarbon formation were observed at wavelengths shorter than the ionization potentials of CO2 and N2, respectively. This correlation indicates that CO2 can play a similar catalytic role to N2 in the formation of heavy organic species, which implies that EUV photochemistry might have significant impact on the photochemical generation of organic haze layers in the upper atmosphere of the early Earth.

  19. Hemodynamic changes as a result of experimental heart failure in sheep as observed with technetium 99m

    International Nuclear Information System (INIS)

    Van Rooyen, J.M.

    1978-01-01

    The aim of this project is to study heart failure in sheep that have gousiekte by using technetium 99m to determine the blood flow. Gousiekte is a congestive cardiomyopathy that occurs in ruminant animals. It is characterised by a latent period of 2-6 weeks followed by a sudden death. It appears that during gousiekte the stroke volume decreases with about 40% and the PFI increases with more than a 100%. The decrease in stroke volume is observed by means of an electromagnetic bloodflow meter. The greater change in PFI than stroke volume during gousiekte is a sign that there is congestive failure of the left ventricle. A decrease in ejection fraction has been observed by a loss of value lower than 30% after the final congestive phase has been reached. Normally 7,4 plus minus 0,3 contractions of a sheep's heart are needed to pump the blood from the right to left side of the heart. Complete congestive failure during gousiekte can decrease the effectiveness of the heart so that 50 contractions are needed, in other words a PFI value of 50. Two phases can be distinguished during the development of gousiekte namely a compensation phase and a decompensation phase. The PFI as criterion is used to establish the influence of certain drugs with an inotropic effect and to establish whether a gousiekte heart can protentiate after administration of the drugs. The findings are positive which shows than energy abnormalities are not primary causes of gousiekte. As a model for heart failure gousiekte can be compared with other well known models of heart failure such a volume overload, pressure overload and coronary ligatures in sheep. The by-product of this research is the development and possible application of the technetium isotope method to diagnose heart failure in sheep

  20. New infrared telescopic observation of Vesta

    Science.gov (United States)

    Palomba, E.; D'Aversa, E.; Sato, T.; Longobardo, A.; Aoki, S.; Sindoni, G.; Oliva, F.

    2017-09-01

    In this work we present new telescopic observations of the Vesta asteroid made at the Subaru Telescope by using the COMICS IR spectrometer. We were able to obtain 5 different observations in 5 day, at two different epochs. The obtained spectra do not exhibit Reststrahlen bands and show only weak features attributable to the Christiansen peak and to the transparency feature compatible with a fine grain size regolith.

  1. Interstellar dehydrogenated PAH anions: vibrational spectra

    Science.gov (United States)

    Buragohain, Mridusmita; Pathak, Amit; Sarre, Peter; Gour, Nand Kishor

    2018-03-01

    Interstellar polycyclic aromatic hydrocarbon (PAH) molecules exist in diverse forms depending on the local physical environment. Formation of ionized PAHs (anions and cations) is favourable in the extreme conditions of the interstellar medium (ISM). Besides in their pure form, PAHs are also likely to exist in substituted forms; for example, PAHs with functional groups, dehydrogenated PAHs etc. A dehydrogenated PAH molecule might subsequently form fullerenes in the ISM as a result of ongoing chemical processes. This work presents a density functional theory (DFT) calculation on dehydrogenated PAH anions to explore the infrared emission spectra of these molecules and discuss any possible contribution towards observed IR features in the ISM. The results suggest that dehydrogenated PAH anions might be significantly contributing to the 3.3 μm region. Spectroscopic features unique to dehydrogenated PAH anions are highlighted that may be used for their possible identification in the ISM. A comparison has also been made to see the size effect on spectra of these PAHs.

  2. Studies on flame retardancy of radiation crosslinked PE foam

    International Nuclear Information System (INIS)

    Yang Huili; Yao Zhanhai; Xu Jun

    1996-01-01

    CPE, DBDPO and Sb 2 O 3 were used as flame-retardant of PE foam. Effect of CPE on PE foam under radiation and it's flame-retardancy were studied. The result showed that CPE can enhance radiation cross-linking of PE, and trinary of addition being made of CPE, DBDPO and Sb 2 O 3 made oxygen index of PE foam achieve over 30, and self-extinguish, it did not influence manufacture and mechanical properties of PE foam

  3. Electron attachment rate constant measurement by photoemission electron attachment ion mobility spectrometry (PE-EA-IMS)

    International Nuclear Information System (INIS)

    Su, Desheng; Niu, Wenqi; Liu, Sheng; Shen, Chengyin; Huang, Chaoqun; Wang, Hongmei; Jiang, Haihe; Chu, Yannan

    2012-01-01

    Photoemission electron attachment ion mobility spectrometry (PE-EA-IMS), with a source of photoelectrons induced by vacuum ultraviolet radiation on a metal surface, has been developed to study electron attachment reaction at atmospheric pressure using nitrogen as the buffer gas. Based on the negative ion mobility spectra, the rate constants for electron attachment to tetrachloromethane and chloroform were measured at ambient temperature as a function of the average electron energy in the range from 0.29 to 0.96 eV. The experimental results are in good agreement with the data reported in the literature. - Highlights: ► Photoemission electron attachment ion mobility spectrometry (PE-EA-IMS) was developed to study electron attachment reaction. ► The rate constants of electron attachment to CCl 4 and CHCl 3 were determined. ► The present experimental results are in good agreement with the previously reported data.

  4. Density functional study of the L10-αIrV transition in IrV and RhV

    International Nuclear Information System (INIS)

    Mehl, Michael J.; Hart, Gus L.W.; Curtarolo, Stefano

    2011-01-01

    Research highlights: → The computational determination of the ground state of a material can be a difficult task, particularly if the ground state is uncommon and so not found in usual databases. In this paper we consider the alpha-IrV structure, a low temperature structure found only in two compounds, IrV and RhV. In both cases this structure can be considered as a distorted tetragonal structure, and the tetragonal 'L1 0 ' structure is the high temperature structure for both compounds. We show, however, that the logical path for the transition from the L1 0 to the alpha-IrV structure is energetically forbidden, and find a series of unstable and metastable structures which have a lower energy than the L1 0 phase, but are higher in energy than the alpha-IrV phase. We also consider the possibility of the alpha-IrV structure appearing in neighboring compounds. We find that both IrTi and RhTi are candidates. - Abstract: Both IrV and RhV crystallize in the αIrV structure, with a transition to the higher symmetry L1 0 structure at high temperature, or with the addition of excess Ir or Rh. Here we present evidence that this transition is driven by the lowering of the electronic density of states at the Fermi level of the αIrV structure. The transition has long been thought to be second order, with a simple doubling of the L1 0 unit cell due to an unstable phonon at the R point (0 1/2 1/2). We use first-principles calculations to show that all phonons at the R point are, in fact, stable, but do find a region of reciprocal space where the L1 0 structure has unstable (imaginary frequency) phonons. We use the frozen phonon method to examine two of these modes, relaxing the structures associated with the unstable phonon modes to obtain new structures which are lower in energy than L1 0 but still above αIrV. We examine the phonon spectra of these structures as well, looking for instabilities, and find further instabilities, and more relaxed structures, all of which have

  5. 35Cl, sup(79,81)Br NQR spectra of chalcogenide molybdenum (5) complexes

    International Nuclear Information System (INIS)

    Fokina, Z.A.; Kuznetsov, S.I.; Timoshchenko, N.I.; Kolesnichenko, V.L.; Bryukhova, E.V.; Semin, G.K.

    1984-01-01

    The NQR spectra of molybdenum thioselenohalogenides MoS 2 SeX 5 (X=Cl, Br) are studied. A high-frequency doublet and a low-frequency triplet are observed in both spectra, one of the lines in the latter being noticeably higher by frequency than two others. The NKR spectra structure, with accoUnt of data on thermography and IR-spectroscopy, points to the MoS 2 X 3 xSeX 2 strrcture where two halide atoms are bound with a chalcogen atom and three others with Mo, one of the three chalcogen atoms being in trans-position to SeX 2 . Essential splittings in low-frequency triplet take place at the expense of intrasphere effect of coordinated S 2 -2 and SeX 2 groups

  6. Far-infrared spectra of yttrium-doped gold clusters Au(n)Y (n=1-9).

    Science.gov (United States)

    Lin, Ling; Claes, Pieterjan; Gruene, Philipp; Meijer, Gerard; Fielicke, André; Nguyen, Minh Tho; Lievens, Peter

    2010-06-21

    The geometric, spectroscopic, and electronic properties of neutral yttrium-doped gold clusters Au(n)Y (n=1-9) are studied by far-infrared multiple photon dissociation (FIR-MPD) spectroscopy and quantum chemical calculations. Comparison of the observed and calculated vibrational spectra allows the structures of the isomers present in the molecular beam to be determined. Most of the isomers for which the IR spectra agree best with experiment are calculated to be the energetically most stable ones. Attachment of xenon to the Au(n)Y cluster can cause changes in the IR spectra, which involve band shifts and band splittings. In some cases symmetry changes, as a result of the attachment of xenon atoms, were also observed. All the Au(n)Y clusters considered prefer a low spin state. In contrast to pure gold clusters, which exhibit exclusively planar lowest-energy structures for small sizes, several of the studied species are three-dimensional. This is particularly the case for Au(4)Y and Au(9)Y, while for some other sizes (n=5, 8) the 3D structures have an energy similar to that of their 2D counterparts. Several of the lowest-energy structures are quasi-2D, that is, slightly distorted from planar shapes. For all the studied species the Y atom prefers high coordination, which is different from other metal dopants in gold clusters.

  7. Spectra of Earth-like Planets through Geological Evolution around FGKM Stars

    Science.gov (United States)

    Rugheimer, S.; Kaltenegger, L.

    2018-02-01

    Future observations of terrestrial exoplanet atmospheres will occur for planets at different stages of geological evolution. We expect to observe a wide variety of atmospheres and planets with alternative evolutionary paths, with some planets resembling Earth at different epochs. For an Earth-like atmospheric time trajectory, we simulate planets from the prebiotic to the current atmosphere based on geological data. We use a stellar grid F0V to M8V ({T}{eff}=7000–2400 K) to model four geological epochs of Earth's history corresponding to a prebiotic world (3.9 Ga), the rise of oxygen at 2.0 Ga and at 0.8 Ga, and the modern Earth. We show the VIS–IR spectral features, with a focus on biosignatures through geological time for this grid of Sun-like host stars and the effect of clouds on their spectra. We find that the observability of biosignature gases reduces with increasing cloud cover and increases with planetary age. The observability of the visible O2 feature for lower concentrations will partly depend on clouds, which, while slightly reducing the feature, increase the overall reflectivity, and thus the detectable flux of a planet. The depth of the IR ozone feature contributes substantially to the opacity at lower oxygen concentrations, especially for the high near-UV stellar environments around F stars. Our results are a grid of model spectra for atmospheres representative of Earth's geological history to inform future observations and instrument design and are available online at http://carlsaganinstitute.org/data/.

  8. Impulsive IR-multiphoton dissociation of acrolein: observation of non-statistical product vibrational excitation in CO ( v=1-12) by time resolved IR fluorescence spectroscopy

    Science.gov (United States)

    Chowdhury, P. K.

    2000-10-01

    On IR-multiphoton excitation, vibrationally highly excited acrolein molecules undergo concerted dissociation generating CO and ethylene. The vibrationally excited products, CO and ethylene, are detected immediately following the CO 2 laser pulse by observing IR fluorescence at 4.7 and 3.2 μm, respectively. The nascent CO is formed with significant vibrational excitation, with a Boltzmann population distribution for v=1-12 levels corresponding to T v=12 950±50 K. The average vibrational energy in the product CO is found to be 26 kcal mol -1, in contrast to its statistical share of 5 kcal mol -1, available from the product energy distribution. The nascent vibrationally excited ethylene either dissociates by absorbing further infrared laser photons from the tail of the CO 2 laser pulse or relaxes by collisional deactivation. Ethylene IR-fluorescence excitation spectrum showed a structure in the quasi-continuum, with a facile resonance at 10.53 μm corresponding to the 10P(14) CO 2 laser line, which explains the higher acetylene yield observed at a higher pressure. A hydrogen atom transfer mechanism followed by C-C impulsive break in the acrolein transition state may be responsible for such non-statistical product energy distribution.

  9. Infrared and Raman Spectra of and Isotopomers: A DFT-PT2 Anharmonic Study

    Directory of Open Access Journals (Sweden)

    Andrea Alparone

    2013-01-01

    Full Text Available IR and Raman spectra of selenophene and of its perdeuterated isotopomer have been obtained in gas phase through density-functional theory (DFT computations. Vibrational wavenumbers have been calculated using harmonic and anharmonic second-order perturbation theory (PT2 procedures with the B3LYP method and the 6-311 basis set. Anharmonic overtones have been determined by means of the PT2 method. The introduction of anharmonic terms decreases the harmonic wavenumbers, giving a significantly better agreement with the experimental data. The most significant anharmonic effects occur for the C–H and C–D stretching modes, the observed H/D isotopic wavenumber redshifts being satisfactorily reproduced by the PT2 computations within 6–20 cm−1 (1–3%. In the spectral region between 500 cm−1 and 1500 cm−1, the IR spectra are dominated by the out-of-plane C–H (C–D bending transition, whereas the Raman spectra are mainly characterized by a strong peak mainly attributed to the C=C + C–C bonds stretching vibration with the contribution of the in-plane C–H (C–D bending deformation. The current results confirm that the PT2 approach combined with the B3LYP/6-311 level of calculation is a satisfactory choice for predicting vibrational spectra of cyclic molecules.

  10. Ring ductility of irradiated Inconel 706 and Nimonic PE16

    International Nuclear Information System (INIS)

    Huang, F.H.; Fish, R.L.

    1984-01-01

    The tensile ductility of fast neutron-irradiated, precipitation-hardened alloys Inconel 706 and Nimonic PE16 has been observed to be very low for certain test conditions. Explanations for the low ductility behavior have been sought by examination of broken tensile specimens with microscopy and other similar techniques. A ring compression test provides a method of evaluating the ductility of irradiated cladding specimens. Unlike the conventional uniaxial tensile testing in which the tensile specimen is deformed uniformly, the ring specimen is subjected to localized bending where the crack is initiated. The ductility can be estimated through an analysis of the bending of a ring in terms of strain hardening. Ring sections from irradiated, solution-treated Inconel 706 and Nimonic PE16 were compressed in the diametral direction to provide load-deflection records over a wide range of irradiation and test temperatures. Results showed that ductility in both alloys decreased with increasing test temperatures. The poorest ductility was exhibited at different irradiation temperatures in the two alloys - near 550 0 C for PE16 and 460 to 520 0 C for Inconel 706. The ring ductility data indicate that the grain boundary strength is a major factor in controlling the ductility of the PE16 alloy

  11. FT-IR study of gamma-radiation induced degradation of polyvinyl alcohol (PVA) and PVA/humic acids blends

    International Nuclear Information System (INIS)

    Ilcin, M.; Hola, O.; Bakajova, B.; Kucerik, J.

    2010-01-01

    Samples of pure polyvinyl alcohol (PVA) and PVA doped with humic acids were exposed to gamma radiation. Gamma rays induced the degradation of the pure polymer. Degradation changes were observed using ATR FT-IR equipment. Dehydration, double bond creation, and their subsequent oxidation (surrounding atmosphere was air) were found out. Also, other degradation reactions (e.g. chain scission, cyclization) occur simultaneously. Formation of C=C and C=O bonds is apparent from FT-IR spectra. In contrast the presence of humic acids in the PVA sample showed stabilizing effect on PVA structure within the concentration range 0.5-10%. (author)

  12. Digital low level RF control system for the DESY TTF VUV-FEL Linac

    International Nuclear Information System (INIS)

    Ayvazyan, V.; Choroba, S.; Matyushin, A.; Moeller, G.; Petrosyan, G.; Rehlich, K.; Simrock, S.N.; Vetrov, P.

    2005-01-01

    In the RF system for the Vacuum Ultraviolet Free Electron Laser (VUV-FEL) Linac each klystron supplies RF power to up to 32 cavities. The superconducting cavities are operated in pulsed mode and high accelerating gradients close to the performance limit. The RF control of the cavity fields to the level of 10 -4 for amplitude and 0.1 degree for phase however presents a significant technical challenge due to the narrow bandwidth of the cavities which results in high sensitivity to perturbations of the resonance frequency by mechanical vibrations (microphonics) and Lorenz force detuning. The VUV-FEL Linac RF control system employs a completely digital feedback system to provide flexibility in the control algorithms, precise calibration of the accelerating field vector-sum, and extensive diagnostics and exception handling capabilities. The RF control algorithm is implemented in DSP (Digital Signal Processor) firmware and DOOCS (Distributed Object Oriented Control System) servers. The RF control system design objectives are discussed. Hardware and software design of the DSP based RF control are presented. (orig.)

  13. Digital low level RF control system for the DESY TTF VUV-FEL Linac

    Energy Technology Data Exchange (ETDEWEB)

    Ayvazyan, V.; Choroba, S.; Matyushin, A.; Moeller, G.; Petrosyan, G.; Rehlich, K.; Simrock, S.N.; Vetrov, P.

    2005-07-01

    In the RF system for the Vacuum Ultraviolet Free Electron Laser (VUV-FEL) Linac each klystron supplies RF power to up to 32 cavities. The superconducting cavities are operated in pulsed mode and high accelerating gradients close to the performance limit. The RF control of the cavity fields to the level of 10{sup -4} for amplitude and 0.1 degree for phase however presents a significant technical challenge due to the narrow bandwidth of the cavities which results in high sensitivity to perturbations of the resonance frequency by mechanical vibrations (microphonics) and Lorenz force detuning. The VUV-FEL Linac RF control system employs a completely digital feedback system to provide flexibility in the control algorithms, precise calibration of the accelerating field vector-sum, and extensive diagnostics and exception handling capabilities. The RF control algorithm is implemented in DSP (Digital Signal Processor) firmware and DOOCS (Distributed Object Oriented Control System) servers. The RF control system design objectives are discussed. Hardware and software design of the DSP based RF control are presented. (orig.)

  14. Measurement of impurity emission profiles in CHS Plasma using AXUV photodiode arrays and VUV bandpass filters

    International Nuclear Information System (INIS)

    Suzuki, C.; Peterson, B.J.; Ida, K.

    2004-01-01

    We have designed a compact and low-cost diagnostic system for spatiotemporal distributions of specific vacuum ultraviolet (VUV) emission lines from impurities in Compact Helical System (CHS) plasmas. The system consists of 20 channel absolute extreme ultraviolet photodiode arrays combined with interchangeable thin foil filters which have passbands in the VUV region. A compact mounting module which contains all the components including an in-vacuum preamplifier for immediate current-voltage conversion has been designed and successfully fabricated. A preliminary measurement with a single module using an aluminum foil filter has been carried out for monitoring the behavior of oxygen impurity in CHS, and initial results have been obtained. Two identical modules equipped with Versa Module European bus-based analog-digital converters will be available for future tomographic measurements

  15. Anisotropy in Bone Demineralization Revealed by Polarized Far-IR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Roman Schuetz

    2015-04-01

    Full Text Available Bone material is composed of an organic matrix of collagen fibers and apatite nanoparticles. Previously, vibrational spectroscopy techniques such as infrared (IR and Raman spectroscopy have proved to be particularly useful for characterizing the two constituent organic and inorganic phases of bone. In this work, we tested the potential use of high intensity synchrotron-based far-IR radiation (50–500 cm−1 to gain new insights into structure and chemical composition of bovine fibrolamellar bone. The results from our study can be summarized in the following four points: (I compared to far-IR spectra obtained from synthetic hydroxyapatite powder, those from fibrolamellar bone showed similar peak positions, but very different peak widths; (II during stepwise demineralization of the bone samples, there was no significant change neither to far-IR peak width nor position, demonstrating that mineral dissolution occurred in a uniform manner; (III application of external loading on fully demineralized bone had no significant effect on the obtained spectra, while dehydration of samples resulted in clear differences. (IV using linear dichroism, we showed that the anisotropic structure of fibrolamellar bone is also reflected in anisotropic far-IR absorbance properties of both the organic and inorganic phases. Far-IR spectroscopy thus provides a novel way to functionally characterize bone structure and chemistry, and with further technological improvements, has the potential to become a useful clinical diagnostic tool to better assess quality of collagen-based tissues.

  16. The characterisation of two different degradable polyethylene (PE) sacks

    International Nuclear Information System (INIS)

    Davis, G.

    2006-01-01

    The compostability of two different polyethylene (PE) products on the UK market under open-windrow composting conditions is explored within this paper. Chemical analysis of the PE bags has established their constituents in order to examine how the PE bags have an increased degradability depending on additives. Weight loss of the two different PE products within open-windrow composting conditions was recorded in order to establish the percentage weight loss as an indication of the degradability of the two products and their relative suitability for open-windrow composting. Scanning electron microscopy (SEM) of the PE products over the composting duration established the degradation processes for the PE products within the compost. These analyses concluded that one of the PE product mixes was more degradable than the other. However, neither product completed degraded within the timeframe of 12-14 weeks generally accepted for open-windrow composting in the UK

  17. Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk; Ridley, Trevor, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@shu.edu.cn, E-mail: alberto.baiardi@sns.it, E-mail: kipeters@wsu.edu [School of Chemistry, University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland (United Kingdom); Vrønning Hoffmann, Søren, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@shu.edu.cn, E-mail: alberto.baiardi@sns.it, E-mail: kipeters@wsu.edu; Jones, Nykola C., E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@shu.edu.cn, E-mail: alberto.baiardi@sns.it, E-mail: kipeters@wsu.edu [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Coreno, Marcello, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@shu.edu.cn, E-mail: alberto.baiardi@sns.it, E-mail: kipeters@wsu.edu [CNR-ISM, Basovizza Area Science Park, 1-34149 Trieste (Italy); De Simone, Monica, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@shu.edu.cn, E-mail: alberto.baiardi@sns.it, E-mail: kipeters@wsu.edu [CNR-IOM Laboratorio TASC, Trieste (Italy); Grazioli, Cesare [CNR-IOM Laboratorio TASC, Trieste (Italy); Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste (Italy); Zhang, Teng [Department of Physics and Astronomy, University of Uppsala, Uppsala (Sweden); and others

    2016-03-28

    New photoelectron (PE) and ultra violet (UV) and vacuum UV (VUV) spectra have been obtained for chlorobenzene by synchrotron study with higher sensitivity and resolution than previous work and are subjected to detailed analysis. In addition, we report on the mass-resolved (2 + 1) resonance enhanced multiphoton ionization (REMPI) spectra of a jet-cooled sample. Both the VUV and REMPI spectra have enabled identification of a considerable number of Rydberg states for the first time. The use of ab initio calculations, which include both multi-reference multi-root doubles and singles configuration interaction (MRD-CI) and time dependent density functional theoretical (TDDFT) methods, has led to major advances in interpretation of the vibrational structure of the ionic and electronically excited states. Franck-Condon (FC) analyses of the PE spectra, including both hot and cold bands, indicate much more complex envelopes than previously thought. The sequence of ionic states can be best interpreted by our multi-configuration self-consistent field computations and also by comparison of the calculated vibrational structure of the B and C ionic states with experiment; these conclusions suggest that the leading sequence is the same as that of iodobenzene and bromobenzene, namely: X{sup 2}B{sub 1}(3b{sub 1}{sup −1}) < A{sup 2}A{sub 2}(1a{sub 2}{sup −1}) < B{sup 2}B{sub 2}(6b{sub 2}{sup −1}) < C{sup 2}B{sub 1}(2b{sub 1}{sup −1}). The absorption onset near 4.6 eV has been investigated using MRD-CI and TDDFT calculations; the principal component of this band is {sup 1}B{sub 2} and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. The other low-lying absorption band near 5.8 eV is dominated by a {sup 1}A{sub 1} state, but an underlying weak {sup 1}B{sub 1} state (πσ{sup ∗}) is also found. The strongest band in the VUV spectrum near 6.7 eV is poorly resolved and is analyzed in terms of two ππ{sup ∗} states of

  18. Ammonia IR Absorbance Measurements with an Equilibrium Vapor Cell

    National Research Council Canada - National Science Library

    Field, Paul

    2004-01-01

    Infrared (IR) absorbance spectra were acquired for 18 ammonia vapor pressures. The vapor pressures were generated with 15 gravimetrically prepared aqueous solutions and three commercial aqueous solutions using a dynamic method I.E...

  19. Luminescence mechanism in doubly Gd, Nd-codoped fluoride crystals for VUV scintillators

    Czech Academy of Sciences Publication Activity Database

    Pejchal, Jan; Fukuda, K.; Babin, Vladimir; Kurosawa, S.; Yokota, Y.; Yoshikawa, A.; Nikl, Martin

    2016-01-01

    Roč. 169, Jan (2016), s. 682-689 ISSN 0022-2313. [International Conference on Luminescence and Optical Spectroscopy of Condensed Matter /17./. Wroclaw, 13.07.2014-18.07.2014] R&D Projects: GA MŠk(CZ) LH14266 Institutional support: RVO:68378271 Keywords : barium –lutetium–yttrium fluoride * lutetium fluoride * scintillator * VUV luminescence Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.686, year: 2016

  20. Combustion synthesis and optical properties of Oxy-borate phosphors YCa4O(BO3)3:RE3+ (RE = Eu3+, Tb3+) under UV, VUV excitation

    International Nuclear Information System (INIS)

    Ingle, J.T.; Gawande, A.B.; Sonekar, R.P.; Omanwar, S.K.; Wang, Yuhua; Zhao, Lei

    2014-01-01

    Graphical abstract: VUV Photoluminescence of YCa 4 O(BO 3 ) 3 : Eu 3+ and YCa 4 O(BO 3 ) 3 : Tb 3+ for PDPs applications. Highlights: • Inorganic Oxy-borate phosphors YCa 4 O(BO 3 ) 3 :Eu 3+ ,Tb 3+ was synthesized by novel solution combustion synthesis. • This single host produces efficient and intense Red and Green color for display applications. • Good agreement with CIE co-ordinates as prescribes by NTCL, for flat panel, PDP display color. • Synthesized materials were characterized using powder XRD, FE-SEM, UV and VUV Spectophotometer. -- Abstract: The inorganic Oxy-borate host phosphors YCa 4 O(BO 3 ) 3 :RE 3+ (RE = Eu 3+ ,Tb 3+ ) were synthesized by a novel solution combustion technique. The synthesis is based on the exothermic reaction between the fuel (Urea) and Oxidizer (Ammonium nitrate). The heat generated in reaction is use for auto combustion of precursors. The structures of the prepared samples were confirmed by powder XRD technique. The photoluminescence properties of the powder samples were investigated under UV and VUV excitation; “The phosphor YCa 4 O(BO 3 ) 3 :Eu 3+ and YCa 4 O(BO 3 ) 3 :Tb 3+ shows strong absorption in UV and VUV region and exhibits intense red and green emission upon excited by 254 nm UV and 147 nm VUV radiation”

  1. Rater reliability and concurrent validity of the Keyboard Personal Computer Style instrument (K-PeCS).

    Science.gov (United States)

    Baker, Nancy A; Cook, James R; Redfern, Mark S

    2009-01-01

    This paper describes the inter-rater and intra-rater reliability, and the concurrent validity of an observational instrument, the Keyboard Personal Computer Style instrument (K-PeCS), which assesses stereotypical postures and movements associated with computer keyboard use. Three trained raters independently rated the video clips of 45 computer keyboard users to ascertain inter-rater reliability, and then re-rated a sub-sample of 15 video clips to ascertain intra-rater reliability. Concurrent validity was assessed by comparing the ratings obtained using the K-PeCS to scores developed from a 3D motion analysis system. The overall K-PeCS had excellent reliability [inter-rater: intra-class correlation coefficients (ICC)=.90; intra-rater: ICC=.92]. Most individual items on the K-PeCS had from good to excellent reliability, although six items fell below ICC=.75. Those K-PeCS items that were assessed for concurrent validity compared favorably to the motion analysis data for all but two items. These results suggest that most items on the K-PeCS can be used to reliably document computer keyboarding style.

  2. Internal Energies of Ion-Sputtered Neutral Tryptophan and Thymine Molecules Determined by Vacuum Ultraviolet Photoionization

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Jia; Takahashi, Lynelle; Wilson, Kevin R.; Leone, Stephen R.; Ahmed, Musahid

    2010-03-11

    Vacuum ultraviolet photoionization coupled to secondary neutral mass spectrometry (VUV-SNMS) of deposited tryptophan and thymine films are performed at the Chemical Dynamics Beamline. The resulting mass spectra show that while the intensity of the VUV-SNMS signal is lower than the corresponding secondary ion mass spectroscopy (SIMS) signal, the mass spectra are significantly simplified in VUV-SNMS. A detailed examination of tryptophan and thymine neutral molecules sputtered by 25 keV Bi3 + indicates that the ion-sputtered parent molecules have ~;;2.5 eV of internal energy. While this internal energy shifts the appearance energy of the photofragment ions for both tryptophan and thymine, it does not change the characteristic photoionizaton efficiency (PIE) curves of thymine versus photon energy. Further analysis of the mass spectral signals indicate that approximately 80 neutral thymine molecules and 400 tryptophan molecules are sputtered per incident Bi3 + ion. The simplified mass spectra and significant characteristic ion contributions to the VUV-SNMS spectra indicate the potential power of the technique for organic molecule surface analysis.

  3. IR and Raman spectra of LaH(SeO3)2 and FeH(SeO3)2

    International Nuclear Information System (INIS)

    Ratheesh, R.; Suresh, G.; Nayar, V.U.; Morris, R.E.

    1995-01-01

    The infrared and Raman spectra of LaH(SeO 3 ) 2 and FeH(SeO 3 ) 2 crystals are recorded and analysed. Bands confirm the coexistence of HSeO 3 - and SeO 3 2- ions in both LaH(SeO 3 ) 2 and FeH(SeO 3 ) 2 crystals. The Se-OH stretching vibrations are observed to be at lower wavenumbers in LaH(SeO 3 ) 2 than that in the iron compound in agreement with the short O-O distance in the former. Observed bands indicate that the SeO 3 2- ions are more angularly distorted in FeH(SeO 3 ) 2 crystal. ABC bands, characteristic of strong hydrogen bonded systems are observed in the infrared spectra of both the crystals. (author). 15 refs., 2 figs., 1 tab

  4. Visible and Near-IR Reflectance Spectra of Smectite Acquired Under Dry Conditions for Interpretation of Martian Surface Mineralogy

    Science.gov (United States)

    Morris, Richard V.; Achilles, Cherie N; Archer, Paul D.; Graff, Trevor G.; Agresti, David G.; Ming, Douglas W; Golden, Dadi C.; Mertzman, Stanley A.

    2011-01-01

    Visible and near-IR (VNIR) spectra from the MEx OMEGA and the MRO CRISM hyper-spectral imaging instruments have spectral features associated with the H2O molecule and M OH functional groups (M = Mg, Fe, Al, and Si). Mineralogical assignments of martian spectral features are made on the basis of laboratory VNIR spectra, which were often acquired under ambient (humid) conditions. Smectites like nontronite, saponite, and montmorillionite have interlayer H2O that is exchangeable with their environment, and we have acquired smectite reflectance spectra under dry environmental conditions for interpretation of martian surface mineralogy. We also obtained chemical, Moessbauer (MB), powder X-ray diffraction (XRD), and thermogravimetric (TG) data to understand variations in spectral properties. VNIR spectra were recorded in humid lab air at 25-35C, in a dynamic dry N2 atmosphere (50-150 ppmv H2O) after exposing the smectite samples (5 nontronites, 3 montmorillionites, and 1 saponite) to that atmosphere for up to approximately l000 hr each at 25-35C, approximately 105C, and approximately 215C, and after re-exposure to humid lab air. Heating at 105C and 215C for approximately 1000 hr is taken as a surrogate for geologic time scales at lower temperatures. Upon exposure to dry N2, the position and intensity of spectral features associated with M-OH were relatively insensitive to the dry environment, and the spectral features associated with H2O (e.g., approximately 1.90 micrometers) decreased in intensity and are sometimes not detectable by the end of the 215C heating step. The position and intensity of H2O spectral features recovered upon re-exposure to lab air. XRD data show interlayer collapse for the nontronites and Namontmorillionites, with the interlayer remaining collapsed for the latter after re-exposure to lab air. The interlayer did not collapse for the saponite and Ca-montmorillionite. TG data show that the concentration of H2O derived from structural OH was invariant

  5. Characterization and identification of microorganisms by FT-IR microspectrometry

    Science.gov (United States)

    Ngo-Thi, N. A.; Kirschner, C.; Naumann, D.

    2003-12-01

    We report on a novel FT-IR approach for microbial characterization/identification based on a light microscope coupled to an infrared spectrometer which offers the possibility to acquire IR-spectra of microcolonies containing only few hundred cells. Microcolony samples suitable for FT-IR microspectroscopic measurements were obtained by a replica technique with a stamping device that transfers spatially accurate cells of microcolonies growing on solid culture plates to a special, IR-transparent or reflecting stamping plate. High quality spectra could be recorded either by applying the transmission/absorbance or the reflectance/absorbance mode of the infrared microscope. Signal to noise ratios higher than 1000 were obtained for microcolonies as small as 40 μm in diameter. Reproducibility levels were established that allowed species and strain identification. The differentiation and classification capacity of the FT-IR microscopic technique was tested for different selected microorganisms. Cluster and factor analysis methods were used to evaluate the complex spectral data. Excellent discrimination between bacteria and yeasts, and at the same time Gram-negative and Gram-positive bacterial strains was obtained. Twenty-two selected strains of different species within the genus Staphylococcus were repetitively measured and could be grouped into correct species cluster. Moreover, the results indicated that the method allows also identifications at the subspecies level. Additionally, the new approach allowed spectral mapping analysis of single colonies which provided spatially resolved characterization of growth heterogeneity within complex microbial populations such as colonies.

  6. VUV Study of Electron-Pyrimidine Dissociative Excitation

    Science.gov (United States)

    Hein, Jeff; Al-Khazraji, Hajar; Tiessen, Collin; Lukic, Dragan; Trocchi, Joshuah; McConkey, William

    2013-05-01

    A crossed electron-gas beam system coupled to a VUV spectrometer has been used to investigate the dissociation of pyrimidine (C4H4N2) into excited atomic fragments in the electron-impact energy range from threshold to 375 eV. Data have been made absolute using Lyman- α from H2 as a secondary standard. The main features in the spectrum are the H Lyman series lines. The emission cross section of Lyman- α is measured to be (2.44 +/- 0.25) 10-18 cm2 at 100 eV impact energy. The probability of extracting C or N atoms from the ring is shown to be very small. Possible dissociation channels and excitation mechanisms in the parent molecule will be discussed. The authors thank NSERC (Canada) for financial support.

  7. Ab initio and density functional force field studies on the IR spectra and structure of diazonium dicyanomethylide (diazodicyanomethane)

    Science.gov (United States)

    Georgieva, Miglena K.

    2004-03-01

    The structure of diazonium dicyanomethylide (diazodicyanomethane) +N 2-C(CN) 2-↔N 2C(CN) 2 has been studied on the basis of ab initio HF, MP2 and DFT BLYP force field calculations, as well as of literature IR spectra and X-ray diffraction structural data. The results have been compared with those obtained for a series of chemical relatives of the title compound, i.e. molecules, push-pull molecules, anions and zwitterions, containing α-dicyano or diazo fragments, and especially substituted ammonium dicyanomethylides and diazomethane +N 2-CH 2-↔N 2CH 2. It has been found on the basis of spectral, bond length, bond order and electric charge analyses that the diazonium (or carbanionic, left) canonical form is much more important for the title zwitterion, than the corresponding one for diazomethane. So, the title compound can be named (and considered as) both diazonium dicyanomethylide and dicyanodiazomethane.

  8. Structural Changes Induced in Grapevine (Vitis vinifera L. DNA by Femtosecond IR Laser Pulses: A Surface-Enhanced Raman Spectroscopic Study

    Directory of Open Access Journals (Sweden)

    Nicoleta E. Dina

    2016-05-01

    Full Text Available In this work, surface-enhanced Raman spectra of ten genomic DNAs extracted from leaf tissues of different grapevine (Vitis vinifera L. varieties, respectively, are analyzed in the wavenumber range 300–1800 cm−1. Furthermore, structural changes induced in grapevine genomic nucleic acids upon femtosecond (170 fs infrared (IR laser pulse irradiation (λ = 1100 nm are discussed in detail for seven genomic DNAs, respectively. Surface-enhanced Raman spectroscopy (SERS signatures, vibrational band assignments and structural characterization of genomic DNAs are reported for each case. As a general observation, the wavenumber range between 1500 and 1660 cm−1 of the spectra seems to be modified upon laser treatment. This finding could reflect changes in the base-stacking interactions in DNA. Spectral shifts are mainly attributed to purines (dA, dG and deoxyribose. Pyrimidine residues seem to be less affected by IR femtosecond laser pulse irradiation. Furthermore, changes in the conformational properties of nucleic acid segments are observed after laser treatment. We have found that DNA isolated from Feteasca Neagra grapevine leaf tissues is the most structurally-responsive system to the femtosecond IR laser irradiation process. In addition, using unbiased computational resources by means of principal component analysis (PCA, eight different grapevine varieties were discriminated.

  9. VUV Spectroscopy of the Sun as a Star

    Science.gov (United States)

    Kankelborg, Charles; Philip, Judge; Winebarger, Amy R.; Kobayashi, Ken; Smart, Roy

    2017-08-01

    We describe a new sounding rocket mission to obtain the first high resolution, high quality VUV (100-200 nm) spectrum of the Sun-as-a-star. Our immediate science goal is to understand better the processes of chromospheric and coronal heating. HST data exist for a dozen or so Sun-like stars of a quality already beyond our ability to construct a comparable sun-as-a-star UV spectrum. The solar spectrum we obtain will enable us to understand the nature of magnetic energy dissipation as a Sun-like star evolves, and the dependence of magnetic activity on stellar mass and metallicity. This poster presents the instrument design, scientific prospects, and broader impacts of the proposed mission.

  10. Uranyl oxalate hydrates: structures and IR spectra

    International Nuclear Information System (INIS)

    Giesting, P.A.; Porter, N.J.; Burns, P.C.

    2006-01-01

    The novel compound (UO 2 ) 2 C 2 O 4 (OH) 2 (H 2 O) 2 (UrOx2A) and the previously studied compound UO 2 C 2 O 4 (H 2 O) 3 (UrOx3) have been synthesized by mild hydrothermal methods. Single crystal diffraction data collected at 125 K using MoK α radiation and a CCD-based area detector were used to solve and refine the crystal structures by full-matrix least-squares techniques to agreement indices (UrOx2A, UrOx3) wR 2 = 0.037, 0.049 for all data, and R1 0.015, 0.024 calculated for 1285, 2194 unique reflections respectively. The compound UrOx2A is triclinic, space group P1, Z = 1, a = 5.5353(4), b 6.0866(4), c = 7.7686(6) Aa, α = 85.6410(10) , β = 89.7740(10) , γ = 82.5090(10) , V = 258.74(3) Aa 3 . The compound UrOx3 is monoclinic, space group P2 1 /c, Z = 4, a = 5.5921(4), b = 16.9931(13), c = 9.3594(7) Aa, β = 99.5330(10) , V = 877.11(11) Aa 3 . The structures consist of chains of uranyl pentagonal bipyramids connected by oxalate groups and, in UrOx2A, hydroxyl groups; UrOx2A is also notable for its high (2:1) ratio of uranyl to oxalate groups, higher than any observed in other published structures of uranyl oxalates. The structure determined for UrOx3, previously studied by Jayadevan and Chackraburtty (1972); Mikhailov et al. (1999) is in agreement with the previous results; however, the increased precision of the present low-temperature structure refinement allows for the assignment of H atom positions based on the difference Fourier map of electron density. The infrared spectra of these two materials collected at room temperature are also presented and compared with previous work on uranyl oxalate systems. (orig.)

  11. Efficiency and yield spectra of inorganic scintillates

    International Nuclear Information System (INIS)

    Rodnyi, P.A.

    1998-01-01

    Recent developments in the field of energy loss in inorganic scintillators are reviewed. The main parameters, which control the fundamental limit of the scintillator energy efficiency, are determined. It is shown that together with simple cascade processes one should take into account the production of plasmons to estimate the energy efficiency of scintillators or other phosphors excited by an ionizing radiation. Core-to-valence luminescence related to 5pCs→3pCl transitions is investigated in some chlorides: CsCl, KCl, RbCl, NaCl, KCaCl 3 , RbCaCl 3 . The yield spectra of the crystals in the VUV and X-ray regions are also studied. It is shown that the 4pRb-core states are involved in the process of creation of holes in the 5pCs-core band in Rb-based crystals. The formation of holes in the potassium core band acts as a competing process and suppresses the radiative core-to-valence transitions

  12. PCA: Principal Component Analysis for spectra modeling

    Science.gov (United States)

    Hurley, Peter D.; Oliver, Seb; Farrah, Duncan; Wang, Lingyu; Efstathiou, Andreas

    2012-07-01

    The mid-infrared spectra of ultraluminous infrared galaxies (ULIRGs) contain a variety of spectral features that can be used as diagnostics to characterize the spectra. However, such diagnostics are biased by our prior prejudices on the origin of the features. Moreover, by using only part of the spectrum they do not utilize the full information content of the spectra. Blind statistical techniques such as principal component analysis (PCA) consider the whole spectrum, find correlated features and separate them out into distinct components. This code, written in IDL, classifies principal components of IRS spectra to define a new classification scheme using 5D Gaussian mixtures modelling. The five PCs and average spectra for the four classifications to classify objects are made available with the code.

  13. MEOS Microsatellite Earth Observation using Miniature Integrated-Optic IR Spectrometers

    Science.gov (United States)

    Kruzelecky, Roman

    future, the MEOS Miniature Earth Observing Satellite will innovatively combine remote atmospheric/land-cover measurements with ecosystem modelling in near real-time to obtain simultaneous variations in lower tropospheric GHG mixing ratios and the resulting responses of surface ecosystems. MEOS will provide lower tropospheric CO2 , CH4 , CO, N2 O, H2 O and aerosol mixing ratios over natural sources and sinks using two kinds of synergistic observations; a forward limb measurement and a follow-on nadir measurement over the same geographical tangent point. The measurements will be accomplished using separate limb and nadir suites of miniature lineimaging spectrometers and will be spatially coordinated such that the same air mass is observed in both views within a few minutes. The limb data will consist of 16-pixel vertical spectral line imaging to provide 2.5-km vertical resolution, while the corresponding nadir measurements will view sixteen 5 by 10 km2 ground pixels with a 160-km East-West swath width. The separate limb and nadir instrument suites each feature two complementary NIR miniature spectrometers that will operate in parallel, alternating the collected optical signal between the high-resolution Fabry-Perot guided-wave FP-IOSPEC spectrometer with simultaneous multiple microchannels at 0.03 FWHM with SNR>400 and the 1220 to 2450 nm broad-band spectrometer with 1.2 nm FWHM such that one undergoes the illuminated segment of the processing while the other spectrometer undergoes its dark signal processing. This spectral region provides several harmonic optical absorption bands associated with CO2 , CH4 , CO, H2 O and N2 O. The innovative data synergy of the coarse resolution broad-band spectra with the scanned spectral measurements of the trace-gas fine features at 0.03 nm FWHM in multiple microchannels will be used to improve the accuracy of the trace gas retrievals relative to current missions. In addition, the mission will retrieve cloud top pressures to better than

  14. High-energy X-ray spectra of Cygnus XR-1 observed from OSO 8

    Science.gov (United States)

    Dolan, J. F.; Crannell, C. J.; Dennis, B. R.; Frost, K. J.; Orwig, L. E.

    1979-01-01

    X-ray spectra of Cygnus XR-1 were measured with the scintillation spectrometer aboard the OSO 8 satellite during a period of one-and-one-half to three weeks in each of the years from 1975 to 1977. Typical spectra of the source between 15 and 250 keV are presented and the spectra are found to be well represented by a single power-law expression whose photon number spectral index is different for the two intensity states that were considered. The observed pivoting effect is consistent with two-temperature accretion disk models of the X-ray emitting region.

  15. Investigation of properties of (U)HMW-PE under the influence of gamma irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Ehe, K. von der; Wolff, D.; Boehning, M. [BAM Federal Institute for Materials Research and Testing, Berlin (Germany)

    2012-11-01

    (U)HMW-PE as implant or neutron shielding material, respectively, it is necessary to understand the influence of gamma irradiation on the material properties. For this purpose samples were investigated, which were either gamma irradiated at the Helmholtz-Zentrum Berlin (HZB) with doses up to 10 kGy or at the Forschungszentrum Juelich (FZJ) with a much higher dose corresponding to characteristics for radioactive waste storage (e.g. 600 kGy). Afterwards a comparison was made with the untreated material. All obtained samples were analyzed with a broad variety of methods. Besides thermo analytical and thermo mechanical methods like Differential Scanning Calorimetry (DSC) and Dynamic Mechanical Analysis (DMA), methods for structure determination like IR-spectroscopy and the determination of the insoluble content were performed. Some results were already shown at the Annual Meeting on Nuclear Technology 2011. (orig.)

  16. Experimental study of pyrolytic boron nitride at high temperature with and without proton and VUV irradiations

    International Nuclear Information System (INIS)

    Balat-Pichelin, M.; Eck, J.; Heurtault, S.; Glénat, H.

    2014-01-01

    Highlights: • New results for the high temperature study of pBN in high vacuum for the heat shield of solar probes. • Physico-chemical behavior of pBN studied up to 1700 K with proton and VUV irradiations. • Rather low effect of synergistic aggressions on the microstructure of pBN material. • The α/ε ratio of pBN coating on C/C measured up to 2200 K is 20% lower than for the C/C itself. - Abstract: In the frame of future exploration missions such as Solar Probe Plus (NASA) and PHOIBOS (ESA), research was carried out to study pyrolytic BN material envisaged as coating for their heat shields. The physico-chemical behavior of CVD pBN at very high temperature with or without hydrogen ions and VUV (Vacuum Ultra-Violet) irradiations was studied in high vacuum together with the in situ measurement of the thermal radiative properties conditioning the thermal equilibrium of the heat shield. Experimental results obtained on massive pBN samples are presented through in situ mass spectrometry and mass loss rate, and post-test microstructural characterization by XRD, SEM, AFM and nano-indentation techniques, some of them leading to mechanical properties. It could be concluded that synergistic effect of high temperature, protons and VUV radiation has an impact on the emission of gaseous species, the mass loss rate and the mechanical properties of the material

  17. The Cheshire-cat-like Behavior of 2nu(sub 3) Overtone of Co2 near 2.134 micron: NIR Lab Spectra of Solid CO2 in H2O and CH3OH

    Science.gov (United States)

    Bernstein, Max; Sandford, Scott; Cruikshank, Dale

    2005-01-01

    Infrared (IR) spectra have demonstrated that solid H2O is very common in the outer Solar System, and solid carbon dioxide (CO2) has been detected on icy satellites, comets, and planetismals throughout the outer Solar System. In such environments, CO2 and H2O must sometimes be mixed at a molecular level, changing their IR absorption features. In fact, the IR spectra of CO2-H2O mixtures are not equivalent to a linear combination of the spectra of the pure materials. Laboratory IR spectra of pure CO2 and H2O have been published but a lack of near-IR spectra of CO2-H2O mixtures has made the interpretation of outer Solar System spectra more difficult. We present near infrared (IR) spectra of CO2 in H2O and in CH3OH compared to that of pure solid CO2 and find significant differences. Peaks not present in either pure H2O or pure CO2 spectra become evident. First, the CO2 (2nu(sub 3)) overtone near 2.134 micron (4685/ cm) that is not seen in pure solid CO2 is prominent in the spectrum of a CO2/H2O = 25 mixture. Second, a 2.74 micron (3650/ cm) dangling OH feature of water (and a potentially related peak at 1.89 micron) appear in the spectra of CO2-H2O ice mixtures, but may not be specific to the presence of CO2. Other CO2 peaks display shifts in position and increased width because of intermolecular interactions with water. Changes in CO2 peak positions and profiles on warming of a CO2/H2O = 5 mixture are consistent with 'segregation' of the ice into nearly pure separate components. Absolute strengths for absorptions of CO2 in solid H2O are estimated. Similar results are observed for CO2 in solid CH3OH. Since the CO2 ( 2nu(sub 3)) overtone near 2.134 micron (4685/ cm) is not present in pure CO2 but prominent in mixtures it may be a good observational indicator of whether solid CO2 is a pure material or intimately mixed with other molecules. Significant changes in the near IR spectrum of solid CO2 in the presence of H2O and CH3OH means that the abundance of solid CO2 in the

  18. Pengaruh Determinan P/e Dan P/e Rasio Terhadap Kepemilikan Institusi : Studi Di Bursa Efek Indonesia Tahun 2004-2008

    OpenAIRE

    Anggraini, Mita; Mahastanti, Linda Ariany

    2012-01-01

    Institutional investors needs analysis in making decisions for investing activities. Analysis of the most widely used is the fundamental analysis approach is through a P/E ratio. P/E (price earnings ratio) can be interpreted as an indicator of market confidence in the company's growth prospects in the future. High P/E indicates that the better performance of the company and this caught a lot of institutional investors to buy shares so that the percentage of institutional ownership in the comp...

  19. FT-IR spectroscopy of lipoproteins—A comparative study

    Science.gov (United States)

    Krilov, Dubravka; Balarin, Maja; Kosović, Marin; Gamulin, Ozren; Brnjas-Kraljević, Jasminka

    2009-08-01

    FT-IR spectra, in the frequency region 4000-600 cm -1, of four major lipoprotein classes: very low density lipoprotein (VLDL), low density lipoprotein (LDL) and two subclasses of high density lipoproteins (HDL 2 and HDL 3) were analyzed to obtain their detailed spectral characterization. Information about the protein domain of particle was obtained from the analysis of amide I band. The procedure of decomposition and curve fitting of this band confirms the data already known about the secondary structure of two different apolipoproteins: apo A-I in HDL 2 and HDL 3 and apo B-100 in LDL and VLDL. For information about the lipid composition and packing of the particular lipoprotein the well expressed lipid bands in the spectra were analyzed. Characterization of spectral details in the FT-IR spectrum of natural lipoprotein is necessary to study the influence of external compounds on its structure.

  20. Optimized geometry, vibration (IR and Raman spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

    Directory of Open Access Journals (Sweden)

    Tamer Ömer

    2016-03-01

    Full Text Available The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT. The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

  1. Spitzer/infrared spectrograph investigation of mipsgal 24 μm compact bubbles: low-resolution observations

    Energy Technology Data Exchange (ETDEWEB)

    Nowak, M. [Département de Physique, École Normale Supérieure de Cachan, 61 Avenue du Président Wilson, F-94235 Cachan (France); Flagey, N. [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA 91109 (United States); Noriega-Crespo, A.; Carey, S. J.; Van Dyk, S. D. [Spitzer Science Center, California Institute of Technology, 1200 East California Boulevard, MC 314-6, Pasadena, CA 91125 (United States); Billot, N. [Instituto de Radio Astronomía Milimétrica, Avenida Divina Pastora, 7, Local 20, E-18012 Granada (Spain); Paladini, R., E-mail: mathias.nowak@ens-cachan.fr [NASA Herschel Science Center, California Institute of Technology, Pasadena, CA 91125 (United States)

    2014-12-01

    We present Spitzer/InfraRed Spectrograph (IRS) low-resolution observations of 11 compact circumstellar bubbles from the MIPSGAL 24 μm Galactic plane survey. We find that this set of MIPSGAL bubbles (MBs) is divided into two categories and that this distinction correlates with the morphologies of the MBs in the mid-infrared (IR). The four MBs with central sources in the mid-IR exhibit dust-rich, low-excitation spectra, and their 24 μm emission is accounted for by the dust continuum. The seven MBs without central sources in the mid-IR have spectra dominated by high-excitation gas lines (e.g., [O IV] 26.0 μm, [Ne V] 14.3 and 24.3 μm, and [Ne III] 15.5 μm), and the [O IV] line accounts for 50% to almost 100% of the 24 μm emission in five of them. In the dust-poor MBs, the [Ne V] and [Ne III] line ratios correspond to high-excitation conditions. Based on comparisons with published IRS spectra, we suggest that the dust-poor MBs are highly excited planetary nebulae (PNs) with peculiar white dwarfs (e.g., Wolf-Rayet [WR] and novae) at their centers. The central stars of the four dust-rich MBs are all massive star candidates. Dust temperatures range from 40 to 100 K in the outer shells. We constrain the extinction along the lines of sight from the IRS spectra. We then derive distance, dust masses, and dust production rate estimates for these objects. These estimates are all consistent with the nature of the central stars. We summarize the identifications of MBs made to date and discuss the correlation between their mid-IR morphologies and natures. Candidate Be/B[e]/luminous blue variable and WR stars are mainly 'rings' with mid-IR central sources, whereas PNs are mostly 'disks' without mid-IR central sources. Therefore we expect that most of the 300 remaining unidentified MBs will be classified as PNs.

  2. Characterization of genomic variations in SNPs of PE_PGRS genes reveals deletions and insertions in extensively drug resistant (XDR) M. tuberculosis strains from Pakistan

    KAUST Repository

    Kanji, Akbar

    2015-03-01

    Background: Mycobacterium tuberculosis (MTB) PE_PGRS genes belong to the PE multi-gene family. Although the function of the members of the PE_PGRS multi-gene family is not yet known, it is hypothesized that the PE_PGRS genes may be associated with genetic variability. Material and methods: Whole genome sequencing analysis was performed on (n= 37) extensively drug resistant (XDR) MTB strains from Pakistan which included Central Asian (n= 23), East African Indian (n= 2), X3 (n= 1), T group (n= 3) and Orphan (n= 8) MTB strains. Results: By analyzing 42 PE_PGRS genes, 111 SNPs were identified, of which 13 were non-synonymous SNPs (nsSNPs). The nsSNPs identified in the PE_PGRS genes were as follows: 6, 9, 10 and 55 present in each of the CAS, EAI, Orphan, T1 and X3 XDR MTB strains studied. Deletions in PE_PGRS genes: 19, 21 and 23 were observed in 7 (35.0%) CAS1 and 3 (37.5%) in Orphan XDR MTB strains, while deletions in the PE_PGRS genes: 49 and 50 were observed in 36 (95.0%) CAS1 and all CAS, CAS2 and Orphan XDR MTB strains. An insertion in PE_PGRS6 gene was observed in all CAS, EAI3 and Orphan, while insertions in the PE_PGRS genes 19 and 33 were observed in 19 (95%) CAS1 and all CAS, CAS2, EAI3 and Orphan XDR MTB strains. Conclusion: Genetic diversity in PE_PGRS genes contributes to antigenic variability and may result in increased immunogenicity of strains. This is the first study identifying variations in nsSNPs, Insertions and Deletions in the PE_PGRS genes of XDR-TB strains from Pakistan. It highlights common genetic variations which may contribute to persistence.

  3. THE INFRARED SPECTRA OF VERY LARGE IRREGULAR POLYCYCLIC AROMATIC HYDROCARBONS (PAHs): OBSERVATIONAL PROBES OF ASTRONOMICAL PAH GEOMETRY, SIZE, AND CHARGE

    International Nuclear Information System (INIS)

    Bauschlicher, Charles W.; Peeters, Els; Allamandola, Louis J.

    2009-01-01

    The mid-infrared (IR) spectra of six large, irregular polycyclic aromatic hydrocarbons (PAHs) with formulae (C 84 H 24 -C 120 H 36 ) have been computed using density functional theory (DFT). Trends in the dominant band positions and intensities are compared to those of large, compact PAHs as a function of geometry, size, and charge. Irregular edge moieties that are common in terrestrial PAHs, such as bay regions and rings with quartet hydrogens, are shown to be uncommon in astronomical PAHs. As for all PAHs comprised solely of C and H reported to date, mid-IR emission from irregular PAHs fails to produce a strong CC str band at 6.2 μm, the position characteristic of the important, class A astronomical PAH spectra. Earlier studies showed that inclusion of nitrogen within a PAH shifts this to 6.2 μm for PAH cations. Here we show that this band shifts to 6.3 μm in nitrogenated PAH anions, close to the position of the CC stretch in class B astronomical PAH spectra. Thus, nitrogenated PAHs may be important in all sources and the peak position of the CC stretch near 6.2 μm appears to directly reflect the PAH cation to anion ratio. Large irregular PAHs exhibit features at 7.8 μm but lack them near 8.6 μm. Hence, the 7.7 μm astronomical feature is produced by a mixture of small and large PAHs while the 8.6 μm band can only be produced by large compact PAHs. As with the CC str , the position and profile of these bands reflect the PAH cation to anion ratio.

  4. Spectroelectrochemical study of polyphenylene by in situ external reflection FT-IR spectroscopy. Pt. 2

    International Nuclear Information System (INIS)

    Kvarnstroem, C.; Ivaska, A.

    1994-01-01

    In situ external reflection FT-IR measurements are performed during cyclic voltammetric scans on electrochemically polymerized polyphenylene films. The films are polymerized either in 0.1 or 0.8 M biphenyl in 0.1 M TBABF 4 in acetonitrile. Changes in the IR spectrum of films of different thicknesses are studied when the films are potentially cycled from the neutral to the oxidized states of the polymer. No differences between films made in high or low dimer concentration can be observed in the spectra. The potential-dependent insertion and expulsion of solvent, residual water, anions and cations in and out of the film have different behaviour in films of different thicknesses. Changes in the structure of the segments in the film, from the benzenoid form into the quinoid form, can be followed. Differences between the first and subsequent cyclic potential scans are observed. (orig.)

  5. DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

    Science.gov (United States)

    2017-10-31

    VC-nH2O for Small and Water-Dominated Molecular Clusters October 31, 2017 Approved for public release; distribution is unlimited. L. Huang S.g...Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters L. Huang,1 S.G...nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular

  6. Predicting ambient aerosol thermal-optical reflectance measurements from infrared spectra: elemental carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2015-10-01

    Elemental carbon (EC) is an important constituent of atmospheric particulate matter because it absorbs solar radiation influencing climate and visibility and it adversely affects human health. The EC measured by thermal methods such as thermal-optical reflectance (TOR) is operationally defined as the carbon that volatilizes from quartz filter samples at elevated temperatures in the presence of oxygen. Here, methods are presented to accurately predict TOR EC using Fourier transform infrared (FT-IR) absorbance spectra from atmospheric particulate matter collected on polytetrafluoroethylene (PTFE or Teflon) filters. This method is similar to the procedure developed for OC in prior work (Dillner and Takahama, 2015). Transmittance FT-IR analysis is rapid, inexpensive and nondestructive to the PTFE filter samples which are routinely collected for mass and elemental analysis in monitoring networks. FT-IR absorbance spectra are obtained from 794 filter samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to collocated TOR EC measurements. The FT-IR spectra are divided into calibration and test sets. Two calibrations are developed: one developed from uniform distribution of samples across the EC mass range (Uniform EC) and one developed from a uniform distribution of Low EC mass samples (EC < 2.4 μg, Low Uniform EC). A hybrid approach which applies the Low EC calibration to Low EC samples and the Uniform EC calibration to all other samples is used to produce predictions for Low EC samples that have mean error on par with parallel TOR EC samples in the same mass range and an estimate of the minimum detection limit (MDL) that is on par with TOR EC MDL. For all samples, this hybrid approach leads to precise and accurate TOR EC predictions by FT-IR as indicated by high coefficient of determination (R2; 0.96), no bias (0.00 μg m-3, a

  7. Dielectric Properties of PE/Clay Nanocomposites

    Directory of Open Access Journals (Sweden)

    E. David

    2013-01-01

    Full Text Available Polyethylene/nanoclay specimens containing from 0 to 5% nanoclays were prepared from a commercially available premixed PE/nanoclay masterbatch containing 50% wt of nanoclay. The masterbatch was diluted to the desired concentration by adding PE along with various amounts of compatibilizer in order to achieve the best possible dispersion of the nanoclay platelets. The dielectric response of the compounded samples was investigated using a combination of time and frequency-domain spectroscopy in order to cover a wide frequency window. Both techniques were in good agreement when the time-domain data was transformed into frequency-domain data. Despite their low concentration, the addition of the dispersed nanoclays led to a significant alteration of the material dielectric response in the form of the appearance of various interfacial relaxation processes and an increase of charge carrier transport within the insulation material. Moreover, an onset of nonlinear charge transport process was observed at moderate fields for specimens containing a relatively low level of nanoclays. The high-field breakdown strength was shown to have been improved by the incorporation of the nanoparticles, particularly when the exfoliation was enhanced by the use of a maleic anhydride grafted polyethylene compatibilizer.

  8. Interaction of VUV-photons with molecules. Spectroscopy and dynamics of molecular superexcited states

    International Nuclear Information System (INIS)

    Hatano, Y.

    2002-01-01

    Complete text of publication follows. A survey is given of recent progress in experimental studies of the interaction of VUV-photons with molecules, i.e., those of photoabsorption, photoionization, and photodissociation of molecules in the excitation photon energy range of 10-50 eV, with a particular emphasis placed on current understanding of the spectroscopy and dynamics of formed molecular superexcited states. These studies are of great importance in understanding the interaction of ionizing radiation with matter. Molecules studied are ranged from simple diatomic and triatomic molecules to polyatomic molecules such as hydrocarbons. Most of the observed molecular superexcited states are assigned to high Rydber states which are vibrationally, doubly, or inner-core excited and converge to each of ion states. Non-Rydberg superexcited states are also observed. Dissociation into neutral fragments in comparison with ionization is of unexpectedly great importance in the observed decay of each of these state-assigned superexcited molecules. Dissociation dynamics as well as its products of superexcited states are remarkably different from those of lower excited states below about ionization thresholds. Some remarks are also presented of molecules in the condensed phase

  9. Sugar and acid content of Citrus prediction modeling using FT-IR fingerprinting in combination with multivariate statistical analysis.

    Science.gov (United States)

    Song, Seung Yeob; Lee, Young Koung; Kim, In-Jung

    2016-01-01

    A high-throughput screening system for Citrus lines were established with higher sugar and acid contents using Fourier transform infrared (FT-IR) spectroscopy in combination with multivariate analysis. FT-IR spectra confirmed typical spectral differences between the frequency regions of 950-1100 cm(-1), 1300-1500 cm(-1), and 1500-1700 cm(-1). Principal component analysis (PCA) and subsequent partial least square-discriminant analysis (PLS-DA) were able to discriminate five Citrus lines into three separate clusters corresponding to their taxonomic relationships. The quantitative predictive modeling of sugar and acid contents from Citrus fruits was established using partial least square regression algorithms from FT-IR spectra. The regression coefficients (R(2)) between predicted values and estimated sugar and acid content values were 0.99. These results demonstrate that by using FT-IR spectra and applying quantitative prediction modeling to Citrus sugar and acid contents, excellent Citrus lines can be early detected with greater accuracy. Copyright © 2015 Elsevier Ltd. All rights reserved.

  10. VUV photoionization and dissociative photoionization of the prebiotic molecule acetyl cyanide: Theory and experiment

    International Nuclear Information System (INIS)

    Bellili, A.; Hochlaf, M.; Schwell, M.; Bénilan, Y.; Fray, N.; Gazeau, M.-C.; Mogren Al-Mogren, M.; Guillemin, J.-C.; Poisson, L.

    2014-01-01

    The present combined theoretical and experimental investigation concerns the single photoionization of gas-phase acetyl cyanide and the fragmentation pathways of the resulting cation. Acetyl cyanide (AC) is inspired from both the chemistry of cyanoacetylene and the Strecker reaction which are thought to be at the origin of medium sized prebiotic molecules in the interstellar medium. AC can be formed by reaction from cyanoacetylene and water but also from acetaldehyde and HCN or the corresponding radicals. In view of the interpretation of vacuum ultraviolet (VUV) experimental data obtained using synchrotron radiation, we explored the ground potential energy surface (PES) of acetyl cyanide and of its cation using standard and recently implemented explicitly correlated methodologies. Our PES covers the regions of tautomerism (between keto and enol forms) and of the lowest fragmentation channels. This allowed us to deduce accurate thermochemical data for this astrobiologically relevant molecule. Unimolecular decomposition of the AC cation turns out to be very complex. The implications for the evolution of prebiotic molecules under VUV irradiation are discussed

  11. VUV photoionization and dissociative photoionization of the prebiotic molecule acetyl cyanide: Theory and experiment

    Energy Technology Data Exchange (ETDEWEB)

    Bellili, A.; Hochlaf, M., E-mail: hochlaf@univ-mlv.fr, E-mail: martin.schwell@lisa.u-pec.fr [Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 bd Descartes, 77454 Marne-la-Vallée (France); Schwell, M., E-mail: hochlaf@univ-mlv.fr, E-mail: martin.schwell@lisa.u-pec.fr; Bénilan, Y.; Fray, N.; Gazeau, M.-C. [Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), UMR 7583 CNRS, Institut Pierre et Simon Laplace, Universités Paris-Est Créteil et Paris Diderot, 61 Avenue du Général de Gaulle, 94010 Créteil (France); Mogren Al-Mogren, M. [Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Guillemin, J.-C. [Institut des Sciences Chimiques de Rennes, Ecole Nationale Supérieure de Chimie de Rennes, CNRS, UMR 6226, Allée de Beaulieu, CS 50837, 35708 Rennes Cedex 7 (France); Poisson, L. [Laboratoire Francis Perrin, CNRS URA 2453, CEA, IRAMIS, Laboratoire Interactions Dynamique et Lasers, Bât 522, F-91191 Gif/Yvette (France)

    2014-10-07

    The present combined theoretical and experimental investigation concerns the single photoionization of gas-phase acetyl cyanide and the fragmentation pathways of the resulting cation. Acetyl cyanide (AC) is inspired from both the chemistry of cyanoacetylene and the Strecker reaction which are thought to be at the origin of medium sized prebiotic molecules in the interstellar medium. AC can be formed by reaction from cyanoacetylene and water but also from acetaldehyde and HCN or the corresponding radicals. In view of the interpretation of vacuum ultraviolet (VUV) experimental data obtained using synchrotron radiation, we explored the ground potential energy surface (PES) of acetyl cyanide and of its cation using standard and recently implemented explicitly correlated methodologies. Our PES covers the regions of tautomerism (between keto and enol forms) and of the lowest fragmentation channels. This allowed us to deduce accurate thermochemical data for this astrobiologically relevant molecule. Unimolecular decomposition of the AC cation turns out to be very complex. The implications for the evolution of prebiotic molecules under VUV irradiation are discussed.

  12. Experience with a high-brightness storage ring: the NSLS 750 MeV vuv ring

    International Nuclear Information System (INIS)

    Galayda, J.

    1984-01-01

    The NSLS vuv ring is the first implementation of the proposals of R. Chasman and G.K. Green for a synchrotron radiation source with enhanced brightness: its lattice is a series of achromatic bends with two zero-gradient dipoles each, giving small damped emittance; and these bends are connected by straight sections with zero dispersion to accommodate wigglers and undulators without degrading the radiation damping properties of the ring. The virtues of the Chasman-Green lattice, its small betatron and synchrotron emittances, may be understood with some generality; e.g. the electron γm 0 c 2 energy and the number of achromatic bends M sets a lower limit on the betatron emittance of e/sub x/ > 7.7 x 10 -13 γ 2 /M meter-radians. There is strong interest in extrapolation of this type of lattice to 6 GeV and to 32 achromatic bends. The subject of this report is the progress toward achieving performance in the vuv ring limited by the radiation damping parameters optimized in its design. 14 refs., 4 figs., 1 tab

  13. Temperature dependence of the vibrational spectra of acetanilide: Davydov solitons or Fermi coupling

    Energy Technology Data Exchange (ETDEWEB)

    Johnston, C.T.; Swanson, B.I.

    1985-03-15

    The unusual temperature dependence of the amide-I region in the IR spectrum of acetanilide (C/sub 6/H/sub 5/NHCOCH/sub 3/) has recently been attributed to a self-trapped Davydov-like soliton. The temperature dependence of the single-crystal Raman scattering from acetanilide and its N-D and /sup 13/C-O substituted analogs in the phonon and internal mode regions has now been studied. The behavior of the amide-I region in the Raman spectra of the normal isotopic species is similar to that observed earlier in infrared studies. However, on the basis of results obtained from the N-D and /sup 13/C-O substituted species the unusual temperature dependence in the 1650 cm/sup -1/ region has been attributed to Fermi coupling of the amide-I fundamental and a combination band involving the in-plane N-H deformation and a low-frequency torsional mode. As temperature is lowered, the strong blue-shift of the torsional mode results in a commensurate blue-shift in the combination level thereby increasing the Fermi coupling. Temperature tuning of the Fermi coupling results in the anomalous intensity changes observed in the IR and Raman spectra of the amide-I region for the normal isotopic species. 20 references, 3 figures.

  14. Temperature dependence of the vibrational spectra of acetanilide: Davydov solitons or Fermi coupling?

    Science.gov (United States)

    Johnston, Clifford T.; Swanson, Basil I.

    1985-03-01

    The unusual temperature dependence of the amide-I region in the IR spectrum of acetanilide (C 6H 5NHCOCH 3) has recently been attributed to a self-trapped Davydov-like soliton. The temperature dependence of the single-crystal Raman scattering, from acetanilide and its ND and 13CO substituted analogs in the phonon and internal mode regions has now been studied. The behavior of the amide-I region in the Raman spectra of the normal isotopic species is similar to that observed earlier in infrared studies. However, on the basis of results obtained from the ND and 13CO substituted species the unusual temperature dependence in the 1650 cm -1 region has been attributed to Fermi coupling of the amide-I fundamental and a combination band involving the in-plane NH deformation and a low-frequency torsional mode. As temperature is lowered, the strong blue-shift of the torsional mode results in a commensurate blue-shift in the combination level thereby increasing the Fermi coupling. Temperature tuning of the Fermi coupling results in the anomalous intensity changes observed in the IR and Raman spectra of the amide-I region for the normal isotopic species.

  15. Constraining the Volatile Composition and Coma Photochemistry in Jupiter Family Comet 41P/Tuttle-Giacobini-Kresak with High Resolution IR and Optical Spectroscopy

    Science.gov (United States)

    McKay, Adam; DiSanti, Michael; Cochran, Anita; Dello Russo, Neil; Bonev, Boncho; Vervack, Ronald; Gibb, Erika; Roth, Nathan; Kawakita, Hideyo

    2018-01-01

    Over the past 20 years optical and IR spectroscopy of cometary comae has expanded our understanding both of cometary volatile composition and coma photochemistry. However, these observations tend to be biased towards Nearly Isotropic Comets (NIC'S) from the Oort Cloud, rather than the generally fainter and less active Jupiter Family Comets (JFC's) that are thought to originate from the Scattered Disk. However, early 2017 provided a rare opportunity to study several JFC's. We present preliminary results from IR and optical spectroscopy of JFC 41P/Tuttle-Giacobini-Kresak obtained during its 2017 apparition. IR spectra were obtained with the NIRSPEC instrument on Keck II and the new iSHELL spectrograph on NASA IRTF. High spectral resolution optical spectra were obtained with the Tull Coude spectrograph on the 2.7-meter Harlan J. Smith Telescope at McDonald Observatory. We will discuss mixing ratios of HCN, NH3, C2H6, C2H2, H2CO, and CH3OH compared to H2O and compare these to previous observations of comets. Preliminary results from the NIRSPEC observations indicate that 41P has typical C2H2 and HCN abundances compared to other JFC's, while the C2H6 abundance is similar to that of NIC's, but is enriched compared to other JFC's. H2CO appears to be heavily depleted in 41P. Analysis of the iSHELL spectra is underway and we will include results from these observations, which complement those from NIRSPEC and extend the scope or our compositional study by measuring additional molecules. We will also present abundances for CN, C2, NH2, C3, and CH obtained from the optical spectra and discuss the implications for the coma photochemistry.This work is supported by the NASA Postdoctoral Program, administered by the Universities Space Research Association, with additional funding from the NSF and NASA PAST.

  16. A VUV prism spectrometer for RICH radiator refractometry

    CERN Document Server

    Moyssides, P G; Fokitis, E

    2000-01-01

    A prism spectrometer has been developed to operate in the VUV wavelength range from 120 to 200 nm. It can be used as a pre- disperser in conjunction with a Fabry-Perot based gas refractometer. This instrument has also been used to measure the refractive index of the liquid radiator C/sub 6/F/sub 14/ in various spectral lines. This radiator is used in the RICH detectors of the DELPHI experiment and has been proposed for ALICE, and LHCb experiments. The spectral resolution of the system is improved as the wavelength decreases and the data are consistent with a wavelength accuracy about 0.4 nm at 140 nm. The results for the dispersion curve of the above liquid are presented. (17 refs).

  17. Olivine Composition of the Mars Trojan 5261 Eureka: Spitzer IRS Data

    Science.gov (United States)

    Lim, L. F.; Burt, B. J.; Emery, J. P.; Mueller, M.; Rivkin, A. S.; Trilling, D.

    2011-01-01

    The largest Mars trojan, 5261 Eureka, is one of two prototype "Sa" asteroids in the Bus-Demeo taxonomy. Analysis of its visible/near-IR spectrum led to the conclusion that it might represent either an angritic analog or an olivine-rich composition such as an R chondrite. Spitzer IRS data (5-30 micrometers) have enabled us to resolve this ambiguity. The thermal-IR spectrum exhibits strong olivine reststrahlen features consistent with a composition of approximately equals Fo60-70. Laboratory spectra of R chondrites, brachinites, and chassignites are dominated by similar features.

  18. The effect of solid content on silylated-γ-AI2O3/PVDF-HFP-coated PE separators for lithium secondary battery

    International Nuclear Information System (INIS)

    Im, Jong Su; Sohn, Joon Yong; Shin, Jun Hwa; Nho, Young Chang; Kim, Jeong Soo

    2009-01-01

    Several PVDF-HFP/silylated γ-AI 2 O 3 -coated PE (polyethylene) separators with various solidities (various compositions of PVDF-HFP/silylated γ-AI 2 O 3 ) were prepared by a dip-coating of PE separators in PVDF-HFP/silylated γ-AI 2 O 3 /acetone mixtures. FT-IR spectroscopy was used to confirm the chemical reactions between silane coupling agent and γ-AI 2 O 3 . The SEM images of the coated separators showed that various morphologies could be produced by changing the composition of total contents of binder and solid contents. The effects of composition in inorganic material (silane coupling agent-treated γ-AI 2 O 3 ) and binder (PVDF-HFP) on the physio-chemical properties of the prepared separators such as liquid electrolyte uptake, and ion conductivity were investigated and reported in this paper

  19. Flamenco guitarist Paco Peña tours CERN

    CERN Multimedia

    Pauline Gagnon

    2013-01-01

    CERN continues to attract a wide variety of visitors. On 5 June, it was the turn of renowned flamenco guitarist Paco Peña. With a broad interest in science, Peña was here to celebrate his 60th birthday, accompanied by friends David Ashton and Chrissie Twigg, and his wife Karin.     Paco Peña during his visit to ATLAS. Paco Peña’s most famous compositions include Misa Flamenca, a Flamenco Mass, and Requiem for the Earth. In 1997, he was named Oficial de la Cruz de la Orden del Mérito Civil by King Juan Carlos of Spain. "This is truly amazing!" said Peña after seeing the ATLAS detector. His wife confessed that she had never seen him take so many pictures. The group asked numerous questions during their visit. It is not always easy to impress world travellers, but the ATLAS detector did the trick.

  20. The nuclear isomer transition in Thorium-229. Search for the VUV photon

    Energy Technology Data Exchange (ETDEWEB)

    Stellmer, Simon [TU Wien (Austria). Atominstitut; VCQ, Vienna (Austria); Schreitl, Matthias; Schumm, Thorsten [TU Wien (Austria). Atominstitut; Yoshimura, Koji [Okayama University (Japan)

    2015-07-01

    The isotope {sup 229}Th is believed to possess a low-lying nuclear excitation, at an energy of about 7.8(5) eV, corresponding to a wavelength of 160(10) nm. Convincing direct evidence of the existence of this state, for instance by observation of its excitation or decay, is still pending. Optical excitation of the isomer state is an exceptional challenge, as the required wavelength is not known, the transition is believed to be extremely narrow, and the choice of suitable lasers is limited. Instead, we use synchrotron radiation at 29 keV to populate the second excited state, which then decays into the desired isomer state. This state proceeds further into the ground state under emission of the much sought-after VUV photon. This photon is detected in a spectrometer. The measurements are performed at the SPring-8 facility in Japan; we will report on the latest status of the experiment.

  1. PE-3 - a high class pipeline; PE-3 - um oleoduto high-class

    Energy Technology Data Exchange (ETDEWEB)

    Hashiguchi, D Issao; Santos, J.A. Costa; Medeiros, A Roberto [GDK Engenharia, Salvador, BA (Brazil); Garcia, Amaury [TRANSPETRO - PETROBRAS Transportes, Rio de Janeiro, RJ (Brazil); Santos, F Cesar [Superpesa Transportes Especiais e Intermodais, Rio de Janeiro, RJ (Brazil)

    2003-07-01

    Pipeline PE-3, with a length of approximately 17 Km mainly inside of Guanabara Bay, connects the refinery of Duque de Caxias to the terminal of the Ilha D'Agua. It is used to export dark products from the refinery. Product transfer, by operational necessity, is conducted at a temperature of 75 deg C. This introduces a considerable load of tension on the pipeline, in addition to creating a fatigue-inducing thermal cycle. Because of this, and unlike almost all other existing oil and gas pipelines, PE-3 posses a zig zag configuration, alternating a straight tube with a curve of 10 degrees. This stands out as an innovative concept. Their are only two other similar installations in the world, but in very different conditions, thus conferring a pioneering aspect on this pipeline. Due to its criticality, the pipeline is predicated on complete certification in its entirety, from design to operation and in adherence with the strictest requirements. The environmental conditions encountered along its right of way, and the constructive tolerances imposed by the project, obligate the adoption of constructive and technical solutions that are themselves innovative in the terrestrial and marine realms. The principal objective of this work is to present a general overview of the methodology employed in PE-3 construction, installation and assembly. (author)

  2. PE-3 - a high class pipeline; PE-3 - um oleoduto high-class

    Energy Technology Data Exchange (ETDEWEB)

    Hashiguchi, D. Issao; Santos, J.A. Costa; Medeiros, A. Roberto [GDK Engenharia, Salvador, BA (Brazil); Garcia, Amaury [TRANSPETRO - PETROBRAS Transportes, Rio de Janeiro, RJ (Brazil); Santos, F. Cesar [Superpesa Transportes Especiais e Intermodais, Rio de Janeiro, RJ (Brazil)

    2003-07-01

    Pipeline PE-3, with a length of approximately 17 Km mainly inside of Guanabara Bay, connects the refinery of Duque de Caxias to the terminal of the Ilha D'Agua. It is used to export dark products from the refinery. Product transfer, by operational necessity, is conducted at a temperature of 75 deg C. This introduces a considerable load of tension on the pipeline, in addition to creating a fatigue-inducing thermal cycle. Because of this, and unlike almost all other existing oil and gas pipelines, PE-3 posses a zig zag configuration, alternating a straight tube with a curve of 10 degrees. This stands out as an innovative concept. Their are only two other similar installations in the world, but in very different conditions, thus conferring a pioneering aspect on this pipeline. Due to its criticality, the pipeline is predicated on complete certification in its entirety, from design to operation and in adherence with the strictest requirements. The environmental conditions encountered along its right of way, and the constructive tolerances imposed by the project, obligate the adoption of constructive and technical solutions that are themselves innovative in the terrestrial and marine realms. The principal objective of this work is to present a general overview of the methodology employed in PE-3 construction, installation and assembly. (author)

  3. Observed and theoretical spectra in the 10-100 A interval. [of solar spectra

    Science.gov (United States)

    Brown, W. A.; Bruner, M. E.; Acton, L. W.

    1988-01-01

    The soft X-ray spectra recorded in two sounding-rocket flights in 1982 and 1985 are compared with predicted spectra. The processed densitometer trace of the full spectrum is presented, together with the new spectrum from the 1985 experiment. The intensities of the lines are then compared with predictions.

  4. FT-IR microscopical analysis with synchrotron radiation: The microscope optics and system performance

    International Nuclear Information System (INIS)

    Reffner, J.A.; Martoglio, P.A.; Williams, G.P.

    1995-01-01

    When a Fourier transform infrared (FT-IR) microspectrometer was first interfaced with the National Synchrotron Light Source (NSLS) in September 1993, there was an instant realization that the performance at the diffraction limit had increased 40-100 times. The synchrotron source transformed the IR microspectrometer into a true IR microprobe, providing high-quality IR spectra for probe diameters at the diffraction limit. The combination of IR microspectroscopy and synchrotron radiation provides a powerful new tool for molecular spectroscopy. The ability to perform IR microspectroscopy with synchrotron radiation is still under development at Brookhaven National Laboratory, but several initial studies have been completed that demonstrate the broad-ranging applications of this technology and its potential for materials characterization

  5. FT-IR microscopical analysis with synchrotron radiation: The microscope optics and system performance

    Energy Technology Data Exchange (ETDEWEB)

    Reffner, J.A.; Martoglio, P.A. [Spectra-Tech, Inc., Shelton, CT (United States); Williams, G.P. [Brookhaven National Lab., Upton, NY (United States)

    1995-01-01

    When a Fourier transform infrared (FT-IR) microspectrometer was first interfaced with the National Synchrotron Light Source (NSLS) in September 1993, there was an instant realization that the performance at the diffraction limit had increased 40-100 times. The synchrotron source transformed the IR microspectrometer into a true IR microprobe, providing high-quality IR spectra for probe diameters at the diffraction limit. The combination of IR microspectroscopy and synchrotron radiation provides a powerful new tool for molecular spectroscopy. The ability to perform IR microspectroscopy with synchrotron radiation is still under development at Brookhaven National Laboratory, but several initial studies have been completed that demonstrate the broad-ranging applications of this technology and its potential for materials characterization.

  6. Four therapeutic cases of RS3PE syndrome

    International Nuclear Information System (INIS)

    Nakajima, Naoya; Fukuda, Yukiko; Yang, Kwang-Seok; Aiba, Miyoji; Tsuda, Hiroshi

    2007-01-01

    RS3PE syndrome (Remitting Seronegative Symmetrical Synovitis with Pitting Edema Syndrome) is one of the disorders which present as polyarthritis. It is important to be aware of RS3PE syndrome when encountering elderly patients with polyarthritis who are negative for rheumatoid factor. We report 4 cases of RS3PE syndrome. All cases shared common clinical findings, such as acute onset, symmetrical polyarthritis, pitting edema of the hands and feet, and being negative for rheumatoid factor in serum. Treatment with corticosteroid was very effective in all cases. However, two patients showed a deteriorated clinical condition during the tapering of corticosteroid. Corticosteroid should be tapered off cautiously in patients with RS3PE syndrome. (author)

  7. Photoluminescence of Eu2+-doped CaMgSi2xO6+2x (1.00≤x≤1.20) phosphors in UV-VUV region

    International Nuclear Information System (INIS)

    Zhang Zhiya; Wang Yuhua

    2008-01-01

    Alkaline-earth silicate phosphors CaMgSi 2x O 6+2x :Eu 2+ (1.00≤x≤1.20) were prepared by traditional solid-state reaction. The phosphors showed an intense blue emission centered around 453 nm, with both 254 and 147 nm excitations. The host absorption below 200 nm in the excitation spectra consisted of two bands around 160 and 190 nm. The band around 160 nm was ascertained to be associated with the SiO 4 -tetrahedra and MgO 6 -polyhedra, and that around 190 nm was due to the CaO 8 -polyhedra or some impurities. The incorporation of excess Si of less than 15% would not lead to formation of impurities and the results indicated that an appropriate Si excess could improve the Photoluminescence (PL) intensity in both ultraviolet (UV) and vacuum ultraviolet (VUV) regions

  8. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy

    Science.gov (United States)

    Qu, Lei; Chen, Jian-bo; Zhang, Gui-Jun; Sun, Su-qin; Zheng, Jing

    2017-03-01

    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p = 0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR.

  9. Valor preditivo dos escores de SNAP e SNAP-PE na mortalidade neonatal Predictive value of SNAP and SNAP-PE for neonatal mortality

    Directory of Open Access Journals (Sweden)

    Rita C. Silveira

    2001-12-01

    Full Text Available OBJETIVOS: avaliar os escores SNAP e SNAP-PE como preditores de mortalidade neonatal na nossa UTI neonatal, comparando seus resultados. MÉTODOS: todos os recém-nascidos admitidos na UTI neonatal no período de março de 1997 a dezembro de 1998 foram avaliados prospectivamente quanto ao SNAP e SNAP-PE com 24 horas de vida. Foram critérios de exclusão o óbito ou alta da UTI nas primeiras 24 horas de vida, as malformações congênitas incompatíveis com a vida, e recém-nascidos transferidos de outros hospitais. RESULTADOS: 553 recém-nascidos foram incluídos, 54 faleceram. Os valores das medianas do SNAP e SNAP-PE foram mais elevados naqueles que não sobreviveram. Os recém-nascidos foram divididos em cinco faixas de gravidade crescente de SNAP e SNAP-PE. SNAP: até 6, 7-11, 12-15, 16-24, acima de 24 (mortalidade: 3%, 11%, 29%, 48%, 75%, respectivamente. SNAP-PE: até 11, 12-23, 24-32, 33-50, acima de 50 (mortalidade: 3%, 10%, 53%, 78%, 83%, respectivamente. A partir da Curva ROC, os pontos de corte foram 12 para SNAP e 24 para SNAP-PE, obtendo-se sensibilidade, especificidade, valor preditivo positivo (VPP e valor preditivo negativo (VPN para mortalidade. SNAP 12: sensibilidade 79,6%, especificidade 71,7%, VPP 23,4%, VPN 97%. SNAP-PE 24: sensibilidade 79,6%, especificidade 80%, VPP 30%, VPN 97,3%. A área abaixo da Curva ROC (Az para SNAP foi 81,4% e para SNAP-PE 85,1%, ambas estatisticamente significativas. A comparação entre as áreas das duas curvas não evidenciou diferença estatisticamente significativa. CONCLUSÕES: os escores SNAP e SNAP-PE são excelentes preditores de sobrevida neonatal, recomendamos sua utilização rotineiramente na admissão de recém-nascidos nas Unidades de Tratamento Intensivo Neonatal.OBJECTIVE: to evaluate the Score for Neonatal Acute Physiology and the Score for Neonatal Acute Physiology Perinatal Extension as neonatal mortality predictors in our neonatal intensive care unit, and to compare their

  10. Photodetachment of free hexahalogenometallate doubly charged anions in the gas phase: [ML6]2-, (M=Re, Os, Ir, Pt; L=Cl and Br)

    International Nuclear Information System (INIS)

    Wang, X.; Wang, L.

    1999-01-01

    We report the first observation and photodetachment photoelectron spectroscopic study of a series of hexahalogenometallates dianions MCl 6 2- (M=Re, Os, Ir, and Pt) and MBr 6 2- (M=Re, Ir, and Pt) in the gas phase. All of these species were found to be stable as free gaseous doubly charged anions. Photoelectron spectra of all the dianions were obtained at several detachment photon energies. The photon-energy-dependent spectra clearly revealed the dianion nature of these species and allowed the repulsive Coulomb barriers to be estimated. The binding energies of the second excess electron in MCl 6 2- (M=Re, Os, Ir, Pt) were determined to be 0.46 (5), 0.46 (5), 0.82 (5), and 1.58 (5) eV, respectively, and those in MBr 6 2- (M=Re, Ir, Pt) to be 0.76 (6), 0.96 (6), and 1.52 (6) eV, respectively. A wealth of electronic structure information about these metal complexes were obtained and low-lying and highly-excited electronic states of the corresponding singly charged anions were observed. Detachment from metal d orbitals or ligand orbitals were observed and could be clearly distinguished; detachments from the metal d-orbitals all occur at low binding energies whereas those from the ligand-dominated orbitals all take place at rather high binding energies. We also found a remarkable correlation between electron affinities measured in vacuo and the redox potentials obtained in the solution phase of these species. copyright 1999 American Institute of Physics

  11. PKCδ-mediated IRS-1 Ser24 phosphorylation negatively regulates IRS-1 function

    International Nuclear Information System (INIS)

    Greene, Michael W.; Ruhoff, Mary S.; Roth, Richard A.; Kim, Jeong-a; Quon, Michael J.; Krause, Jean A.

    2006-01-01

    The IRS-1 PH and PTB domains are essential for insulin-stimulated IRS-1 Tyr phosphorylation and insulin signaling, while Ser/Thr phosphorylation of IRS-1 disrupts these signaling events. To investigate consensus PKC phosphorylation sites in the PH-PTB domains of human IRS-1, we changed Ser24, Ser58, and Thr191 to Ala (3A) or Glu (3E), to block or mimic phosphorylation, respectively. The 3A mutant abrogated the inhibitory effect of PKCδ on insulin-stimulated IRS-1 Tyr phosphorylation, while reductions in insulin-stimulated IRS-1 Tyr phosphorylation, cellular proliferation, and Akt activation were observed with the 3E mutant. When single Glu mutants were tested, the Ser24 to Glu mutant had the greatest inhibitory effect on insulin-stimulated IRS-1 Tyr phosphorylation. PKCδ-mediated IRS-1 Ser24 phosphorylation was confirmed in cells with PKCδ catalytic domain mutants and by an RNAi method. Mechanistic studies revealed that IRS-1 with Ala and Glu point mutations at Ser24 impaired phosphatidylinositol-4,5-bisphosphate binding. In summary, our data are consistent with the hypothesis that Ser24 is a negative regulatory phosphorylation site in IRS-1

  12. Ir-Driven Dynamics of the 3-AMINOPHENOL-AMMONIA Complex

    Science.gov (United States)

    Heid, Cornelia G.; Merrill, W. G.; Case, Amanda; Crim, Fleming

    2014-06-01

    We report on gas-phase experiments investigating the predissociation and possible IR-driven isomerization of the 3-aminophenol-ammonia complex (3-AP-NH3). A molecular beam of 3-AP-NH3 is vibrationally excited with pulsed IR light, initiating an intramolecular vibrational redistribution and subsequent dissociation. The 3-AP fragment is then probed state-selectively via multiphoton ionization (REMPI) and time-of-flight mass spectrometry. Of particular interest is an IR-driven feature which we associate tentatively with a trans-cis isomerization process. We see clear correlation between the excitation of specific vibrational modes (namely the NH3 symmetric and OH stretches) and the presence of this feature, as evidenced by IR-action and IR-depletion spectra. The feature persists atop a broader signal which we assign to the predissociation of the complex and whose cutoff in REMPI-action experiments provides an upper bound on the dissociation energy for 3-AP-NH3.

  13. High-Resolution Mid-IR Imaging of Jupiter's Great Red Spot: Comparing Cassini, VLT and Subaru Observations

    Science.gov (United States)

    Fletcher, Leigh N.; Orton, G. S.; Yanamandra-Fisher, P.; Irwin, P. G. J.; Baines, K. H.; Edkins, E.; Line, M. R.; Mousis, O.; Parrish, P. D.; Vanzi, L.; Fuse, T.; Fujoyoshi, T.

    2008-09-01

    In the eight years since the Cassini fly-by of Jupiter, the spatial resolution of ground-based observations of Jupiter's giant anticyclonic storm systems (the Great Red Spot, Oval BA and others) using 8m-class telescopes has surpassed the resolution of the Cassini/CIRS maps. We present a time-series of mid-IR imaging of the Great Red Spot (GRS) and its environs from the VISIR instrument on the Very Large Telescope (UT3/Melipal) and the COMICS instrument on the Subaru telescope (Hawaii). The NEMESIS optimal-estimation retrieval algorithm (Irwin et al., 2008) is used to analyse both the 7-25 micron filtered imaging from 2005-2008 and Cassini/CIRS 7-16 micron data from 2000. We demonstrate the ability to map temperatures in the 100-400 mbar range, NH3, aerosol opacity and the para-H2 fraction from the filtered imaging. Furthermore, the Cassini/CIRS spectra are used to map the PH3 mole fraction around the GRS. The thermal field, gaseous composition and aerosol distribution are used as diagnostics for the atmospheric motion associated with the GRS. Changes in the atmospheric state in response to close encounters with Oval BA and other vortices will be assessed. These results will be discussed in light of their implications for the planning of the Europa-Jupiter System Mission.

  14. Infrared Spectroscopy of Gas-Phase M+(CO2)n (M = Co, Rh, Ir) Ion-Molecule Complexes.

    Science.gov (United States)

    Iskra, Andreas; Gentleman, Alexander S; Kartouzian, Aras; Kent, Michael J; Sharp, Alastair P; Mackenzie, Stuart R

    2017-01-12

    The structures of gas-phase M + (CO 2 ) n (M = Co, Rh, Ir; n = 2-15) ion-molecule complexes have been investigated using a combination of infrared resonance-enhanced photodissociation (IR-REPD) spectroscopy and density functional theory. The results provide insight into fundamental metal ion-CO 2 interactions, highlighting the trends with increasing ligand number and with different group 9 ions. Spectra have been recorded in the region of the CO 2 asymmetric stretch around 2350 cm -1 using the inert messenger technique and their interpretation has been aided by comparison with simulated infrared spectra of calculated low-energy isomeric structures. All vibrational bands in the smaller complexes are blue-shifted relative to the asymmetric stretch in free CO 2 , consistent with direct binding to the metal center dominated by charge-quadrupole interactions. For all three metal ions, a core [M + (CO 2 ) 2 ] structure is identified to which subsequent ligands are less strongly bound. No evidence is observed in this size regime for complete activation or insertion reactions.

  15. Observing H→W(*)W(*)→e±μ±peT in weak boson fusion with dual forward jet tagging at the CERN LHC

    International Nuclear Information System (INIS)

    Rainwater, D.; Zeppenfeld, D.

    1999-01-01

    Weak boson fusion promises to be a copious source of intermediate mass standard model Higgs bosons at the CERN LHC. The additional very energetic forward jets in these events provide for powerful background suppression tools. We analyze the H→W (*) W (*) →e ± μ ± pe T decay mode for a Higgs boson mass in the 130-200 GeV range. A parton level analysis of the dominant backgrounds (production of W pairs, tt(bar sign) and Z→ττ in association with jets) demonstrates that this channel allows the observation of H→W (*) W (*) in a virtually background-free environment, yielding a significant Higgs boson signal with an integrated luminosity of 5 fb -1 or less. Weak boson fusion achieves a much better signal to background ratio than inclusive H→e ± μ ± pe T and is therefore the most promising search channel in the 130-200 GeV mass range. (c) 1999 The American Physical Society

  16. Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: organic carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2014-11-01

    Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, the organic carbon concentration is measured using thermal methods such as Thermal-Optical Reflectance (TOR) from quartz fiber filters. Here, methods are presented whereby Fourier Transform Infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters are used to accurately predict TOR OC. Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filters. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites sampled during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to artifact-corrected TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date which leads to precise and accurate OC predictions by FT-IR as indicated by high coefficient of determination (R2; 0.96), low bias (0.02 μg m-3, all μg m-3 values based on the nominal IMPROVE sample volume of 32.8 m-3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision and accuracy to collocated TOR measurements. FT-IR spectra are also divided into calibration and test sets by OC mass and by OM / OC which reflects the organic composition of the particulate matter and is obtained from organic functional group composition; this division also leads to precise and accurate OC predictions. Low OC concentrations have higher bias and normalized error due to TOR analytical errors and artifact correction errors, not due to the range of OC mass of the samples in the calibration set. However, samples with low OC mass can be used to predict samples with high OC mass indicating that the

  17. Observing the Spectra of MEarth and TRAPPIST Planets with JWST

    Science.gov (United States)

    Morley, Caroline; Kreidberg, Laura; Rustamkulov, Zafar; Robinson, Tyler D.; Fortney, Jonathan J.

    2017-10-01

    During the past two years, nine planets close to Earth in radius have been discovered around nearby M dwarfs cooler than 3300 K. These planets include the 7 planets in the TRAPPIST-1 system and two planets discovered by the MEarth survey, GJ 1132b and LHS 1140b (Dittmann et al. 2017; Berta-Thompson et al. 2015; Gillon et al. 2017). These planets are the smallest planets discovered to date that will be amenable to atmospheric characterization with JWST. They span equilibrium temperatures from ˜130 K to >500 K, and radii from 0.7 to 1.43 Earth radii. Some of these planets orbit as distances potentially amenable to surface liquid water, though the actual surface temperatures will depend strongly on the albedo of the planet and the thickness and composition of its atmosphere. The stars they orbit also vary in activity levels, from the quiet LHS 1140b host star to the more active TRAPPIST-1 host star. This set of planets will form the testbed for our first chance to study the diversity of atmospheres around Earth-sized planets. Here, we will present model spectra of these 9 planets, varying the composition and the surface pressure of the atmosphere. We base our elemental compositions on three outcomes of planetary atmosphere evolution in our own solar system: Earth, Titan, and Venus. We calculate the molecular compositions in chemical equilibrium. We present both thermal emission spectra and transmission spectra for each of these objects, and make predictions for the observability of these spectra with different instrument modes with JWST.

  18. Fingerprints of a riming event on cloud radar Doppler spectra: observations and modeling

    Directory of Open Access Journals (Sweden)

    H. Kalesse

    2016-03-01

    Full Text Available Radar Doppler spectra measurements are exploited to study a riming event when precipitating ice from a seeder cloud sediment through a supercooled liquid water (SLW layer. The focus is on the "golden sample" case study for this type of analysis based on observations collected during the deployment of the Atmospheric Radiation Measurement Program's (ARM mobile facility AMF2 at Hyytiälä, Finland, during the Biogenic Aerosols – Effects on Clouds and Climate (BAECC field campaign. The presented analysis of the height evolution of the radar Doppler spectra is a state-of-the-art retrieval with profiling cloud radars in SLW layers beyond the traditional use of spectral moments. Dynamical effects are considered by following the particle population evolution along slanted tracks that are caused by horizontal advection of the cloud under wind shear conditions. In the SLW layer, the identified liquid peak is used as an air motion tracer to correct the Doppler spectra for vertical air motion and the ice peak is used to study the radar profiles of rimed particles. A 1-D steady-state bin microphysical model is constrained using the SLW and air motion profiles and cloud top radar observations. The observed radar moment profiles of the rimed snow can be simulated reasonably well by the model, but not without making several assumptions about the ice particle concentration and the relative role of deposition and aggregation. This suggests that in situ observations of key ice properties are needed to complement the profiling radar observations before process-oriented studies can effectively evaluate ice microphysical parameterizations.

  19. Quantitative profiling of PE, MMPE, DMPE, and PC lipid species by multiple precursor ion scanning: A tool for monitoring PE metabolism

    DEFF Research Database (Denmark)

    Bilgin, Mesut; Markgraf, Daniel F; Duchoslav, Eva

    2011-01-01

    We report a method for the simultaneous identification and quantification of phosphatidylethanolamine (PE), monomethyl-phosphatidylethanolamine (MMPE), dimethyl-phosphatidylethanolamine (DMPE), and phosphatidylcholine (PC) species in lipid extracts. The method employs a specific "mass-tag" strategy...... where DMPE, MMPE, and PE species are chemically methylated with deuterated methyliodide (CD(3)I) to produce PC molecules having class-specific mass offsets of 3, 6 and 9Da, respectively. The derivatized aminoglycerophospholipids release characteristic phosphorylcholine-like fragment ions having specific...... and DMPE, and abundant PE and PC species in a single mass spectrometric analysis. We demonstrated the efficacy of the methodology by conducting a series of biochemical experiments using stable isotope labeled ethanolamine to survey the activities and substrate specificities of enzymes involved in PE...

  20. Energy spectra variations of high energy electrons in magnetic storms observed by ARASE and HIMAWARI

    Science.gov (United States)

    Takashima, T.; Higashio, N.; Mitani, T.; Nagatsuma, T.; Yoshizumi, M.

    2017-12-01

    The ARASE spacecraft was launched in December 20, 2016 to investigate mechanisms for acceleration and loss of relativistic electrons in the radiation belts during space storms. The six particle instruments with wide energy range (a few eV to 10MeV) are onboard the ARASE spacecraft. Especially, two particle instruments, HEP and XEP observe high energy electron with energy range from 70keV to over 10Mev. Those instruments observed several geomagnetic storms caused by coronal hole high speed streams or coronal mass ejections from March in 2017. The relativistic electrons in the outer radiation belt were disappeared/increased and their energy spectra were changed dynamically in some storms observed by XEP/HEP onboard the ARASE spacecraft. In the same time, SEDA-e with energy range 200keV-4.5MeV for electron on board the HIMAWARI-8, Japanese weather satellite on GEO, observed increase of relativistic electron in different local time. We will report on energy spectra variations of high energy electrons including calibrations of differential flux between XEP and HEP and discuss comparisons with energy spectra between ARAE and HIMAWARI that observed each storm in different local time.

  1. Characterization of genomic variations in SNPs of PE_PGRS genes reveals deletions and insertions in extensively drug resistant (XDR) M. tuberculosis strains from Pakistan

    KAUST Repository

    Kanji, Akbar

    2015-01-21

    Background Mycobacterium tuberculosis (MTB) PE_PGRS genes belong to the PE multigene family. Although the function of PE_PGRS genes is unknown, it is hypothesized that the PE_PGRS genes may be associated with antigenic variability in MTB. Material and methods Whole genome sequencing analysis was performed on (n = 37) extensively drug-resistant (XDR) MTB strains from Pakistan, which included Lineage 1 (East African Indian, n = 2); Other lineage 1 (n = 3); Lineage 3 (Central Asian, n = 24); Other lineage 3 (n = 4); Lineage 4 (X3, n = 1) and T group (n = 3) MTB strains. Results There were 107 SNPs identified from the analysis of 42 PE_PGRS genes; of these, 13 were non-synonymous SNPs (nsSNPs). The nsSNPs identified in PE_PGRS genes – 6, 9 and 10 – were common in all EAI, CAS, Other lineages (1 and 3), T1 and X3. Deletions (DELs) in PE_PGRS genes – 3 and 19 – were observed in 17 (80.9%) CAS1 and 6 (85.7%) in Other lineages (1 and 3) XDR MTB strains, while DELs in the PE_PGRS49 were observed in all CAS1, CAS, CAS2 and Other lineages (1 and 3) XDR MTB strains. All CAS, EAI and Other lineages (1 and 3) strains showed insertions (INS) in PE_PGRS6 gene, while INS in the PE_PGRS genes 19 and 33 were observed in 20 (95.2%) CAS1, all CAS, CAS2, EAI and Other lineages (1 and 3) XDR MTB strains. Conclusion Genetic diversity in PE_PGRS genes contributes to antigenic variability and may result in increased immunogenicity of strains. This is the first study identifying variations in nsSNPs and INDELs in the PE_PGRS genes of XDR-TB strains from Pakistan. It highlights common genetic variations which may contribute to persistence.

  2. Critical Dispersion-Theory Tests of Silicon's IR Refractive Index

    Science.gov (United States)

    Karstens, William; Smith, D. Y.

    Silicon strongly absorbs both visible and UV light, but is highly transparent in the IR. Hence, it is a common choice for infrared windows and lenses. However, optical design is hindered by literature index values that disagree by up to 1%. In contrast optical-glass indices are known to 0.01% or better. The most widely available silicon IR indices are based on bulk measurements using either Snell's-Law refraction by a prism or channel-spectra interference of front- and backsurface reflections from a planar sample. To test the physical acceptability of these data, we have developed criteria based on a Taylor expansion of the Kramers-Kronig relation for the index at energies below strong inter-band transitions. These tests require that the coefficients of the series in powers of energy squared must be positive within the region of transparency. This is satisfied by essentially all prism measurements; their small scatter arises primarily from impurities and doping. In contrast, channel-spectra data fail in the second and third coefficients. A review of the experimental analysis indicates three problems besides purity: incorrect channel number arising from a channel-spectra model that neglects spectrum distortion by the weak lattice absorption; use of a series expansion of mixed parity in photon energy to describe the even-parity index; and use of an incorrect absorption energy in the Li-Sellmeier dispersion formula. Recommendations for IR index values for pure silicon will be discussed. Supported in part by the US Department of Energy, Office of Science, Office of Nuclear Physics under contract DE-AC02-06CH11357.

  3. Using Fourier transform IR spectroscopy to analyze biological materials

    Science.gov (United States)

    Baker, Matthew J; Trevisan, Júlio; Bassan, Paul; Bhargava, Rohit; Butler, Holly J; Dorling, Konrad M; Fielden, Peter R; Fogarty, Simon W; Fullwood, Nigel J; Heys, Kelly A; Hughes, Caryn; Lasch, Peter; Martin-Hirsch, Pierre L; Obinaju, Blessing; Sockalingum, Ganesh D; Sulé-Suso, Josep; Strong, Rebecca J; Walsh, Michael J; Wood, Bayden R; Gardner, Peter; Martin, Francis L

    2015-01-01

    IR spectroscopy is an excellent method for biological analyses. It enables the nonperturbative, label-free extraction of biochemical information and images toward diagnosis and the assessment of cell functionality. Although not strictly microscopy in the conventional sense, it allows the construction of images of tissue or cell architecture by the passing of spectral data through a variety of computational algorithms. Because such images are constructed from fingerprint spectra, the notion is that they can be an objective reflection of the underlying health status of the analyzed sample. One of the major difficulties in the field has been determining a consensus on spectral pre-processing and data analysis. This manuscript brings together as coauthors some of the leaders in this field to allow the standardization of methods and procedures for adapting a multistage approach to a methodology that can be applied to a variety of cell biological questions or used within a clinical setting for disease screening or diagnosis. We describe a protocol for collecting IR spectra and images from biological samples (e.g., fixed cytology and tissue sections, live cells or biofluids) that assesses the instrumental options available, appropriate sample preparation, different sampling modes as well as important advances in spectral data acquisition. After acquisition, data processing consists of a sequence of steps including quality control, spectral pre-processing, feature extraction and classification of the supervised or unsupervised type. A typical experiment can be completed and analyzed within hours. Example results are presented on the use of IR spectra combined with multivariate data processing. PMID:24992094

  4. Drift and transmission FT-IR spectroscopy of forest soils: an approach to determine decomposition processes of forest litter

    International Nuclear Information System (INIS)

    Haberhauer, G.; Gerzabek, M.H.

    1999-06-01

    A method is described to characterize organic soil layers using Fourier transformed infrared spectroscopy. The applicability of FT-IR, either dispersive or transmission, to investigate decomposition processes of spruce litter in soil originating from three different forest sites in two climatic regions was studied. Spectral information of transmission and diffuse reflection FT-IR spectra was analyzed and compared. For data evaluation Kubelka Munk (KM) transformation was applied to the DRIFT spectra. Sample preparation for DRIFT is simpler and less time consuming in comparison to transmission FT-IR, which uses KBr pellets. A variety of bands characteristics of molecular structures and functional groups has been identified for these complex samples. Analysis of both transmission FT-IR and DRIFT, showed that the intensity of distinct bands is a measure of the decomposition of forest litter. Interferences due to water adsorption spectra were reduced by DRIFT measurement in comparison to transmission FT-IR spectroscopy. However, data analysis revealed that intensity changes of several bands of DRIFT and transmission FT-IR were significantly correlated with soil horizons. The application of regression models enables identification and differentiation of organic forest soil horizons and allows to determine the decomposition status of soil organic matter in distinct layers. On the basis of the data presented in this study, it may be concluded that FT-IR spectroscopy is a powerful tool for the investigation of decomposition dynamics in forest soils. (author)

  5. The discrimination of 72 nitrate, chlorate and perchlorate salts using IR and Raman spectroscopy

    Science.gov (United States)

    Zapata, Félix; García-Ruiz, Carmen

    2018-01-01

    Inorganic oxidizing energetic salts including nitrates, chlorates and perchlorates are widely used in the manufacture of not only licit pyrotechnic compositions, but also illicit homemade explosive mixtures. Their identification in forensic laboratories is usually accomplished by either capillary electrophoresis or ion chromatography, with the disadvantage of dissociating the salt into its ions. On the contrary, vibrational spectroscopy, including IR and Raman, enables the non-invasive identification of the salt, i.e. avoiding its dissociation. This study focuses on the discrimination of all nitrate, chlorate and perchlorate salts that are commercially available, using both Raman and IR spectroscopy, with the aim of testing whether every salt can be unequivocally identified. Besides the visual spectra comparison by assigning every band with the corresponding molecular vibrational mode, a statistical analysis based on Pearson correlation was performed to ensure an objective identification, either using Raman, IR or both. Positively, 25 salts (out of 72) were unequivocally identified using Raman, 30 salts when using IR and 44 when combining both techniques. Negatively, some salts were undistinguishable even using both techniques demonstrating there are some salts that provide very similar Raman and IR spectra.

  6. Prediction of the oversulphated chondroitin sulphate contamination of unfractionated heparin by ATR-IR spectrophotometry.

    Science.gov (United States)

    Norwig, J; Beyer, T; Brinz, D; Holzgrabe, U; Diller, M; Manns, D

    2009-03-01

    The detection of a contamination of heparin with oversulphated chondroitin sulphate (OSCS) was first analysed in an unfractionated heparin batch supplied to the US API-market in April 2006. OSCS is a semi-synthetic derivative of the natural occuring glycosaminoglycan chondroitin sulphate. Moreover some spectroscopic characteristics of the substance overlap with those of heparin, so that the infrared (IR) spectra are visually difficult to distinguish whereas (1)H-NMR (Nuclear Magnetic Resonance) spectroscopy or capillary electrophoresis (CE) provides identification by a simple visual inspection of either the spectrum or the electropherogram respectively. However, applying special tools of Multivariate Data Analysis (MVA) to the IR spectra an identification of the contaminated samples is possible. In detail a rapid Attenuation Total Reflectance-Infrared (ATR-IR) measurement was selected, which does not require any sample preparation. The result (contaminated or not contaminated) is predicted within a few minutes. A method transfer to mobile ATR-IR spectrometers seems to be possible. The analysis is based on the fact that the fingerprint of the OSCS IR spectrum (1st derivative) complies with a theoretically calculated principal component in the MVA.

  7. Muonic molecular ions p p μ and p d μ driven by superintense VUV laser pulses: Postexcitation muonic and nuclear oscillations and high-order harmonic generation

    Science.gov (United States)

    Paramonov, Guennaddi K.; Saalfrank, Peter

    2018-05-01

    The non-Born-Oppenheimer quantum dynamics of p p μ and p d μ molecular ions excited by ultrashort, superintense VUV laser pulses polarized along the molecular axis (z ) is studied by the numerical solution of the time-dependent Schrödinger equation within a three-dimensional (3D) model, including the internuclear distance R and muon coordinates z and ρ , a transversal degree of freedom. It is shown that in both p p μ and p d μ , muons approximately follow the applied laser field out of phase. After the end of the laser pulse, expectation values , , and demonstrate "post-laser-pulse" oscillations in both p p μ and p d μ . In the case of p d μ , the post-laser-pulse oscillations of and appear as shaped "echo pulses." Power spectra, which are related to high-order harmonic generation (HHG), generated due to muonic and nuclear motion are calculated in the acceleration form. For p d μ it is found that there exists a unique characteristic frequency ωoscp d μ representing both frequencies of post-laser-pulse muonic oscillations and the frequency of nuclear vibrations, which manifest themselves by very sharp maxima in the corresponding power spectra of p d μ . The homonuclear p p μ ion does not possess such a unique characteristic frequency. The "exact" dynamics and power, and HHG spectra of the 3D model are compared with a Born-Oppenheimer, fixed-nuclei model featuring interesting differences: postpulse oscillations are absent and HHG spectra are affected indirectly or directly by nuclear motion.

  8. Ultrawide spectral broadening and compression of single extremely short pulses in the visible, uv-vuv, and middle infrared by high-order stimulated Raman scattering

    International Nuclear Information System (INIS)

    Kalosha, V. P.; Herrmann, J.

    2003-01-01

    We present the results of a comprehensive analytical and numerical study of ultrawide spectral broadening and compression of isolated extremely short visible, uv-vuv and middle infrared (MIR) pulses by high-order stimulated Raman scattering in hollow waveguides. Spectral and temporal characteristics of the output pulses and the mechanism of pulse compression using dispersion of the gas filling and output glass window are investigated without the slowly varying envelope approximation. Physical limitations due to phase mismatch, velocity walk off, and pump-pulse depletion as well as improvements through the use of pump-pulse sequences and dispersion control are studied. It is shown that phase-locked pulses as short as ∼2 fs in the visible and uv-vuv, and 6.5 fs in the MIR can be generated by coherent scattering in impulsively excited Raman media without the necessity of external phase control. Using pump-pulse sequences, shortest durations in the range of about 1 fs for visible and uv-vuv probe pulses are predicted

  9. Raman and IR-ATR spectroscopy studies of heteroepitaxial structures with a GaN:C top layer

    Science.gov (United States)

    Cerqueira, M. F.; Vieira, L. G.; Alves, A.; Correia, R.; Huber, M.; Andreev, A.; Bonanni, A.; Vasilevskiy, M. I.

    2017-09-01

    This work, motivated by the technologically important task of determination of carbon dopant location in the GaN crystal lattice, employed Raman spectroscopy, with both resonant and non-resonant excitation, and infrared (IR) spectroscopy, in the attenuated total reflection (ATR) configuration, to study lattice vibration modes in a set of carbon-doped GaN (GaN:C) epilayers grown by metalorganic vapour phase epitaxy. We analyse Raman and IR-ATR spectra from the point of view of possible effects of the carbon doping, namely: (i) local vibration mode of C atoms in the nitrogen sublattice (whose frequency we theoretically estimate as 768 cm-1 using an isotope defect model), and (ii) shift in the positions of longitudinal modes owing to the phonon-plasmon coupling. We find only indirect hints of the doping effect on the resonant Raman spectra. However, we show theoretically and confirm experimentally that the IR-ATR spectroscopy can be a much more sensitive tool for this purpose, at least for the considered structures. A weak perturbation of the dielectric function of GaN:C, caused by the substitutional carbon impurity, is shown to produce a measurable dip in the ATR reflectivity spectra at  ≈770 cm-1 for both p- and s-polarizations. Moreover, it influences a specific (guided-wave type) mode observed at  ≈737 cm-1, originating from the GaN layer, which appears in the narrow frequency window where the real parts of the two components of the dielectric tensor of the hexagonal crystal have opposite signs. This interpretation is supported by our modelling of the whole multilayer structure, using a transfer matrix formalism.

  10. LENS MODELS OF HERSCHEL-SELECTED GALAXIES FROM HIGH-RESOLUTION NEAR-IR OBSERVATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Calanog, J. A.; Cooray, A.; Ma, B.; Casey, C. M. [Department of Physics and Astronomy, University of California, Irvine, CA 92697 (United States); Fu, Hai [Department of Physics and Astronomy, University of Iowa, Van Allen Hall, Iowa City, IA 52242 (United States); Wardlow, J. [Dark Cosmology Centre, Niels Bohr Institute, University of Copenhagen, Juliane Maries Vej 30, DK-2100 Copenhagen (Denmark); Amber, S. [Department of Physical Sciences, The Open University, Milton Keynes MK7 6AA (United Kingdom); Baker, A. J. [Department of Physics and Astronomy, Rutgers, The State University of New Jersey, 136 Frelinghuysen Road, Piscataway, NJ 08854 (United States); Baes, M. [1 Sterrenkundig Observatorium, Universiteit Gent, Krijgslaan 281, B-9000 Gent (Belgium); Bock, J. [California Institute of Technology, 1200 E. California Blvd., Pasadena, CA 91125 (United States); Bourne, N.; Dye, S. [School of Physics and Astronomy, University of Nottingham, NG7 2RD (United Kingdom); Bussmann, R. S. [Department of Astronomy, Space Science Building, Cornell University, Ithaca, NY 14853-6801 (United States); Chapman, S. C. [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Clements, D. L. [Astrophysics Group, Imperial College London, Blackett Laboratory, Prince Consort Road, London SW7 2AZ (United Kingdom); Conley, A. [Center for Astrophysics and Space Astronomy 389-UCB, University of Colorado, Boulder, CO 80309 (United States); Dannerbauer, H. [Laboratoire AIM-Paris-Saclay, CEA/DSM/Irfu-CNRS-Université Paris Diderot, CE-Saclay, pt courrier 131, F-91191 Gif-sur-Yvette (France); De Zotti, G. [INAF-Osservatorio Astronomico di Padova, Vicolo dell' Osservatorio 5, I-35122 Padova (Italy); Dunne, L.; Eales, S. [School of Physics and Astronomy, Cardiff University, Queens Buildings, The Parade, Cardiff CF24 3AA (United Kingdom); and others

    2014-12-20

    We present Keck-Adaptive Optics and Hubble Space Telescope high resolution near-infrared (IR) imaging for 500 μm bright candidate lensing systems identified by the Herschel Multi-tiered Extragalactic Survey and Herschel Astrophysical Terahertz Large Area Survey. Out of 87 candidates with near-IR imaging, 15 (∼17%) display clear near-IR lensing morphologies. We present near-IR lens models to reconstruct and recover basic rest-frame optical morphological properties of the background galaxies from 12 new systems. Sources with the largest near-IR magnification factors also tend to be the most compact, consistent with the size bias predicted from simulations and previous lensing models for submillimeter galaxies (SMGs). For four new sources that also have high-resolution submillimeter maps, we test for differential lensing between the stellar and dust components and find that the 880 μm magnification factor (μ{sub 880}) is ∼1.5 times higher than the near-IR magnification factor (μ{sub NIR}), on average. We also find that the stellar emission is ∼2 times more extended in size than dust. The rest-frame optical properties of our sample of Herschel-selected lensed SMGs are consistent with those of unlensed SMGs, which suggests that the two populations are similar.

  11. Study on radiation discoloration of PE and its mechanisms

    International Nuclear Information System (INIS)

    Wang Huiliang; Wang Chun; Chen Wenxiu

    2001-01-01

    In order to find the major reason for the radiation discoloration of PE, the changes of yellow index (YI) of HDPE and LDPE under γ irradiation in air or N 2 and after irradiation are measured using colorimeter. The growth and decay of alkyl free radical formed in HDPE and LDPE, and the change of the absorbance of conjugated double bonds formed in PE are measured using ESR and UV-Visible spectrometer. The YI of HDPE is higher than that of LDPE at the same radiation dose. The YI of PE irradiated in air is higher than that of PE irradiated in N 2 at the same radiation dose. The YI of PE irradiated different dose decreases with post-irradiation storage time firstly, up to a certain time, it becomes stable. It is found that the formation and decay of free radicals is very similar to that of the change of YI, whereas, the change of the absorbance of conjugated double bonds formed in PE is different to the change of YI. The results are discussed, it is believed that the major reason for the radiation discoloration is the formation of trapped free radicals

  12. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy.

    Science.gov (United States)

    Qu, Lei; Chen, Jian-Bo; Zhang, Gui-Jun; Sun, Su-Qin; Zheng, Jing

    2017-03-05

    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p=0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Theoretical studies on photoelectron and IR spectral properties of Br2.-(H2O)n clusters.

    Science.gov (United States)

    Pathak, A K; Mukherjee, T; Maity, D K

    2007-07-28

    We report vertical detachment energy (VDE) and IR spectra of Br2.-.(H2O)n clusters (n=1-8) based on first principles electronic structure calculations. Cluster structures and IR spectra are calculated at Becke's half-and-half hybrid exchange-correlation functional (BHHLYP) with a triple split valence basis function, 6-311++G(d,p). VDE for the hydrated clusters is calculated based on second order Moller-Plesset perturbation (MP2) theory with the same set of basis function. On full geometry optimization, it is observed that conformers having interwater hydrogen bonding among solvent water molecules are more stable than the structures having double or single hydrogen bonded structures between the anionic solute, Br2.-, and solvent water molecules. Moreover, a conformer having cyclic interwater hydrogen bonded network is predicted to be more stable for each size hydrated cluster. It is also noticed that up to four solvent H2O units can reside around the solute in a cyclic interwater hydrogen bonded network. The excess electron in these hydrated clusters is localized over the solute atoms. Weighted average VDE is calculated for each size (n) cluster based on statistical population of the conformers at 150 K. A linear relationship is obtained for VDE versus (n+3)(-1/3) and bulk VDE of Br2.- aqueous solution is calculated as 10.01 eV at MP2 level of theory. BHHLYP density functional is seen to make a systematic overestimation in VDE values by approximately 0.5 eV compared to MP2 data in all the hydrated clusters. It is observed that hydration increases VDE of bromine dimer anion system by approximately 6.4 eV. Calculated IR spectra show that the formation of Br2.--water clusters induces large shifts from the normal O-H stretching bands of isolated water keeping bending modes rather insensitive. Hydrated clusters, Br2.-.(H2O)n, show characteristic sharp features of O-H stretching bands of water in the small size clusters.

  14. Theoretical studies on photoelectron and IR spectral properties of Br2.-(H2O)n clusters

    Science.gov (United States)

    Pathak, A. K.; Mukherjee, T.; Maity, D. K.

    2007-07-01

    We report vertical detachment energy (VDE) and IR spectra of Br2•-•(H2O)n clusters (n=1-8) based on first principles electronic structure calculations. Cluster structures and IR spectra are calculated at Becke's half-and-half hybrid exchange-correlation functional (BHHLYP) with a triple split valence basis function, 6-311++G(d,p). VDE for the hydrated clusters is calculated based on second order Moller-Plesset perturbation (MP2) theory with the same set of basis function. On full geometry optimization, it is observed that conformers having interwater hydrogen bonding among solvent water molecules are more stable than the structures having double or single hydrogen bonded structures between the anionic solute, Br2•-, and solvent water molecules. Moreover, a conformer having cyclic interwater hydrogen bonded network is predicted to be more stable for each size hydrated cluster. It is also noticed that up to four solvent H2O units can reside around the solute in a cyclic interwater hydrogen bonded network. The excess electron in these hydrated clusters is localized over the solute atoms. Weighted average VDE is calculated for each size (n) cluster based on statistical population of the conformers at 150K. A linear relationship is obtained for VDE versus (n+3)-1/3 and bulk VDE of Br2•- aqueous solution is calculated as 10.01eV at MP2 level of theory. BHHLYP density functional is seen to make a systematic overestimation in VDE values by ˜0.5eV compared to MP2 data in all the hydrated clusters. It is observed that hydration increases VDE of bromine dimer anion system by ˜6.4eV. Calculated IR spectra show that the formation of Br2•--water clusters induces large shifts from the normal O-H stretching bands of isolated water keeping bending modes rather insensitive. Hydrated clusters, Br2•-•(H2O)n, show characteristic sharp features of O-H stretching bands of water in the small size clusters.

  15. OSL, TL and IRSL emission spectra of sedimentary quartz and feldspar samples

    International Nuclear Information System (INIS)

    Lomax, Johanna; Mittelstraß, Dirk; Kreutzer, Sebastian; Fuchs, Markus

    2015-01-01

    This contribution presents a variety of different luminescence emission spectra from sedimentary feldspar and quartz samples under various stimulation modes. These are green stimulated quartz (OSL-) spectra, quartz TL spectra, feldspar IRSL and post-IR IRSL spectra. A focus was set at recording OSL and IRSL spectra at elevated stimulation temperatures such as routinely applied in luminescence dating. This was to test whether optical stimulation at elevated temperatures results in a shift of emission peaks. For OSL emissions of quartz, this has so far not been tested. In case of feldspar emissions, post-IR IRSL conditions, hence IRSL emissions at a low temperature, directly followed by high temperature post-IRSL emissions, are explicitly investigated. All spectra were recorded using a new system incorporated into a Lexsyg luminescence reader. Thus, this study, besides presenting new spectral data, also serves as a feasibility study for this new device. It is shown that (a) the new device is capable of automatically measuring different sorts of spectra, also at elevated temperatures, (b) known thermally and optically stimulated peak emissions of quartz and feldspar are confirmed, (c) obtained IRSL and OSL spectra indicate that there is no significant relation between peak emission and stimulation temperature. - Highlights: • We have measured OSL, IRSL and TL emission spectra of sedimentary quartz and feldspar samples. • Spectral analyses were performed at elevated stimulation temperatures. • Emission spectra show very little variation with stimulation temperatures.

  16. Effects of Space Weathering on Reflectance Spectra of Ureilites: A Proof-of-Concept Study

    Science.gov (United States)

    Goodrich, C. A.; Gillis-Davis, J.; Cloutis, E.; Applin, D.; Hibbits, C.; Klima, R.; Christoffersen, R.; Fries, M.; Decker, S.

    2017-07-01

    Space weathering and spectral studies of three ureilitic samples show that space weathering causes significant changes in UV-VIS-IR spectra and Raman spectra. Changes due to amorphization of carbon could disguise ureilitic asteroids as CC-like.

  17. Analysis of cosmetic residues on a single human hair by ATR FT-IR microspectroscopy.

    Science.gov (United States)

    Pienpinijtham, Prompong; Thammacharoen, Chuchaat; Naranitad, Suwimol; Ekgasit, Sanong

    2018-05-15

    In this work, ATR FT-IR spectra of single human hair and cosmetic residues on hair surface are successfully collected using a homemade dome-shaped Ge μIRE accessary installed on an infrared microscope. By collecting ATR spectra of hairs from the same person, the spectral patterns are identical and superimposed while different spectral features are observed from ATR spectra of hairs collected from different persons. The spectral differences depend on individual hair characteristics, chemical treatments, and cosmetics on hair surface. The "Contact-and-Collect" technique that transfers remarkable materials on the hair surface to the tip of the Ge μIRE enables an identification of cosmetics on a single hair. Moreover, the differences between un-split and split hairs are also studied in this report. These highly specific spectral features can be employed for unique identification or for differentiation of hairs based on the molecular structures of hairs and cosmetics on hairs. Copyright © 2018 Elsevier B.V. All rights reserved.

  18. Analysis of cosmetic residues on a single human hair by ATR FT-IR microspectroscopy

    Science.gov (United States)

    Pienpinijtham, Prompong; Thammacharoen, Chuchaat; Naranitad, Suwimol; Ekgasit, Sanong

    2018-05-01

    In this work, ATR FT-IR spectra of single human hair and cosmetic residues on hair surface are successfully collected using a homemade dome-shaped Ge μIRE accessary installed on an infrared microscope. By collecting ATR spectra of hairs from the same person, the spectral patterns are identical and superimposed while different spectral features are observed from ATR spectra of hairs collected from different persons. The spectral differences depend on individual hair characteristics, chemical treatments, and cosmetics on hair surface. The "Contact-and-Collect" technique that transfers remarkable materials on the hair surface to the tip of the Ge μIRE enables an identification of cosmetics on a single hair. Moreover, the differences between un-split and split hairs are also studied in this report. These highly specific spectral features can be employed for unique identification or for differentiation of hairs based on the molecular structures of hairs and cosmetics on hairs.

  19. New approach for determination of the influence of long-range order and selected ring oscillations on IR spectra in zeolites

    Science.gov (United States)

    Mikuła, Andrzej; Król, Magdalena; Mozgawa, Włodzimierz; Koleżyński, Andrzej

    2018-04-01

    Vibrational spectroscopy can be considered as one of the most important methods used for structural characterization of various porous aluminosilicate materials, including zeolites. On the other hand, vibrational spectra of zeolites are still difficult to interpret, particularly in the pseudolattice region, where bands related to ring oscillations can be observed. Using combination of theoretical and computational approach, a detailed analysis of these regions of spectra is possible; such analysis should be, however, carried out employing models with different level of complexity and simultaneously the same theory level. In this work, an attempt was made to identify ring oscillations in vibrational spectra of selected zeolite structures. A series of ab initio calculations focused on S4R, S6R, and as a novelty, 5-1 isolated clusters, as well as periodic siliceous frameworks built from those building units (ferrierite (FER), mordenite (MOR) and heulandite (HEU) type) have been carried out. Due to the hierarchical structure of zeolite frameworks it can be expected that the total envelope of the zeolite spectra should be with good accuracy a sum of the spectra of structural elements that build each zeolite framework. Based on the results of HF calculations, normal vibrations have been visualized and detailed analysis of pseudolattice range of resulting theoretical spectra have been carried out. Obtained results have been applied for interpretation of experimental spectra of selected zeolites.

  20. Enhancement of VUV emission from a coaxial xenon excimer ultraviolet lamp driven by distorted bipolar square voltages

    Energy Technology Data Exchange (ETDEWEB)

    Jou, S.Y.; Hung, C.T.; Chiu, Y.M.; Wu, J.S. [Department of Mechanical Engineering, National Chiao Tung University, Hsinchu (China); Wei, B.Y. [High-Efficiency Gas Discharge Lamps Group, Material and Chemical Research Laboratories, Hsinchu (China)

    2011-12-15

    Enhancement of vacuum UV emission (172 nm VUV) from a coaxial xenon excimer UV lamp (EUV) driven by distorted 50 kHz bipolar square voltages, as compared to that by sinusoidal voltages, is investigated numerically in this paper. A self-consistent radial one-dimensional fluid model, taking into consideration non-local electron energy balance, is employed to simulate the discharge physics and chemistry. The discharge is divided into two three-period portions; these include: the pre-discharge, the discharge (most intense at 172 nm VUV emission) and the post-discharge periods. The results show that the efficiency of VUV emission using the distorted bipolar square voltages is much greater than when using sinusoidal voltages; this is attributed to two major mechanisms. The first is the much larger rate of change of the voltage in bipolar square voltages, in which only the electrons can efficiently absorb the power in a very short period of time. Energetic electrons then generate a higher concentration of metastable (and also excited dimer) xenon that is distributed more uniformly across the gap, for a longer period of time during the discharge process. The second is the comparably smaller amount of ''wasted'' power deposition by Xe{sup +}{sub 2} in the post-discharge period, as driven by distorted bipolar square voltages, because of the nearly vanishing gap voltage caused by the shielding effect resulting from accumulated charges on both dielectric surfaces (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. THE STUDY OF CLINOPTILOLITE MODIFIED WITH3d METALS HALIDES BY IR AND DIFFUSE REFLECTANCE SPECTROSCOPY

    Directory of Open Access Journals (Sweden)

    T. L. Rakitskaya

    2015-11-01

    Full Text Available The results of investigation of natural clinoptilolite (N-CLI and that modified with 3d metal halides (MeCl2/N-CLI, where Me are Cu, Co, and Mn by IR and diffuse reflectance spectroscopy are summarized. A band at 3437 cm-1 assigned to stretching vibrations of hydroxyl groups (nOH is found in the IR spectrum of the N-CLI sample. A location of the band was practically the same as for all above MeCl2/N-CLI samples. A band of middle intensity at 1638 cm-1 in the range of deformation vibrations of zeolite water observed in the IR spectrum of N-CLI slightly displays to lower frequencies in the case of the modified samples. An intensive wide band of a complex shape in the range from 1250 to 980 cm-1 assigned to Si–O–Si and Si–O–Al vibrations appears in IR spectra of all samples. A doublet band of middle intensity at 797 and 778 cm-1 is assigned to external symmetric stretching T-O vibrations and a band at 606 cm-1-to vibrations of a double ring. A location of the above bands is the same for all listed samples but their intensity is higher for MnCl2/N-CLI and CoCl2/N-CLI samples. After the reaction with ozone, significant changes in the IR spectra are observed only for MnCl2/N-CLI. They are due to MnO2 formation on the clinoptilolite surface resulting in a high frequency displacement of some bands. Based on UV-vi spectroscopy results, it is reasonable to make conclusions about the coordination and valence state of a central atom in the MeCl2/N-CLI samples under study. A location of charge transfer bands for these samples only slightly differs from that for N-CLI however the intensity of such bands increases for the MeCl2/N-CLI samples. The UV-vis spectrum of MnCl2/N-CLI changes after the reaction with ozone: the appearance of new bands of  charge transfer at 363 and 354 nm and also the two-fold increase in intensity of a charge transfer band at 272 nm in comparison with those of N-CLI and MnCl2/N-CLI are the evidence of change in both the

  2. Observation of the long-lived triplet excited state of perylenebisimide (PBI) in C^N cyclometalated Ir(III) complexes and application in photocatalytic oxidation.

    Science.gov (United States)

    Sun, Jifu; Zhong, Fangfang; Zhao, Jianzhang

    2013-07-14

    Perylenebisimide (PBI) was used to prepare C^N cyclometalated Ir(III) complexes that show strong absorption of visible light and it is the first time the long-lived triplet excited state of PBI chromophore was observed in a transition metal complex (τT = 22.3 μs). Previously, the lifetime of the triplet state of PBI in transition metal complexes was usually shorter than 1.0 μs. Long-lived triplet excited states are useful for applications in photocatalysis or other photophysical processes concerning triplet-triplet-energy-transfer. PBI and amino-PBI were used for preparation of cyclometalated Ir(III) complexes (Ir-2 and Ir-3), in which the PBI chromophore was connected to the coordination center via C≡C π-conjugation bond. The new complexes show strong absorption in visible region (ε = 34,200 M(-1) cm(-1) at 541 nm for Ir-2, and ε = 19,000 at 669 nm for Ir-3), compared to the model complex Ir(ppy)(bpy)[PF6] Ir-1 (ε PBI-localized long-lived (3)IL states were populated for Ir-2 and Ir-3 upon photoexcitation. The complexes were used as triplet photosensitizers for (1)O2-mediated photooxidation of 1,5-dihydronaphthalene to produce juglone, an important intermediate for preparation of anti-cancer compounds. (1)O2 quantum yields (Φ(Δ)) up to 91% were observed for the new Ir(III) complexes and the overall photosensitizing ability is much higher than the conventional Ir(III) complex Ir-1, which shows the typical weak visible light absorption in visible region. Our results are useful for preparation of transition metal complexes that show strong absorption of visible light and long-lived triplet excited state and for the application of these complexes in photocatalysis.

  3. Retrieval of Tropospheric Profiles from IR Emission Spectra: Field Experiment and Sensitivity Study

    National Research Council Canada - National Science Library

    Theriault, J

    1993-01-01

    .... The goal of this project was the retrieval of atmospheric temperature and water vapor profiles and possibly over relevant information on clouds and aerosol properties from high resolution IR emission...

  4. Visible and Near-IR Reflectance Spectra for Smectite, Sulfate And Perchlorate under Dry Conditions for Interpretation of Martian Surface Mineralogy

    Science.gov (United States)

    Morris, R.V.; Ming, W.; Golden, D.C.; Arvidson, R.E.; Wiseman, S.M.; Lichtenberg, K.A.; Cull, S.; Graff, T.G.

    2009-01-01

    Visible and near-IR (VNIR) spectral data for the martian surface obtained from orbit by the MRO-CRISM and OMEGA instruments are interpreted as having spectral signatures of H2O/OH-bearing phases, including smectites and other phyllosilicates, sulfates, and high-SiO2 phases [e.g., 1-4]. Interpretations of martian spectral signatures are based on and constrained by spectra that are obtained in the laboratory on samples with known mineralogical compositions and other physicochemical characteristics under, as appropriate, Mars-like environmental conditions (e.g., temperature, pressure, and humidity). With respect to environmental conditions, differences in the absolute concentration of atmospheric H2O can effect the hydration state and therefore the spectra signatures of smectite phyllosilicates (solvation H2O) and certain sulfates (hydration H2O) [e.g., 5-7]. We report VNIR spectral data acquired under humid (laboratory air) and dry (dry N2 gas) environments for two natural smectites (nontronite API-33A and saponite SapCa-1) to characterize the effect of solvation H2O on spectral properties. We also report spectral data for the thermal dehydration products of (1) melanterite (FeSO4.7H2O) in both air and dry N2 gas and (2) Mg-perchlorate (Mg(ClO4)2.6H2O) in dry N2 environments. Spectral measurements for samples dehydrated in dry N2 were made without exposing them to humid laboratory air.

  5. First E- and D-region incoherent scatter spectra observed over Jicamarca

    Directory of Open Access Journals (Sweden)

    J. L. Chau

    2006-07-01

    Full Text Available We present here the first Jicamarca observations of incoherent scatter radar (ISR spectra detected from E- and D-region altitudes. In the past such observations have not been possible at Jicamarca due a combined effect of strong equatorial electrojet (EEJ clutter and hardware limitations in the receiving system. The observations presented here were made during weak EEJ conditions (i.e., almost zero zonal electric field using an improved digital receiving system with a wide dynamic range and a high data throughput. The observed ISR spectra from E- and D-region altitudes are, as expected, narrow and get even narrower with decreasing altitude due to increasing ion-neutral collision frequencies. Therefore, it was possible to obtain accurate spectral measurements using a pulse-to-pulse data analysis. At lower altitudes in the D-region where signal correlation times are relatively long we used coherent integration to improve the signal-to-noise ratio of the collected data samples. The spectral estimates were fitted using a standard incoherent scatter (IS spectral model between 87 and 120 km, and a Lorentzian function below 110 km. Our preliminary estimates of temperature and ion-neutral collisions frequencies above 87 km are in good agreement with the MSISE-90 model. Below 87 km, the measured spectral widths are larger than expected, causing an overestimation of the temperatures, most likely due to spectral distortions caused by atmospheric turbulence.

  6. Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: elemental carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2015-06-01

    Elemental carbon (EC) is an important constituent of atmospheric particulate matter because it absorbs solar radiation influencing climate and visibility and it adversely affects human health. The EC measured by thermal methods such as Thermal-Optical Reflectance (TOR) is operationally defined as the carbon that volatilizes from quartz filter samples at elevated temperatures in the presence of oxygen. Here, methods are presented to accurately predict TOR EC using Fourier Transform Infrared (FT-IR) absorbance spectra from atmospheric particulate matter collected on polytetrafluoroethylene (PTFE or Teflon) filters. This method is similar to the procedure tested and developed for OC in prior work (Dillner and Takahama, 2015). Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filter samples which are routinely collected for mass and elemental analysis in monitoring networks. FT-IR absorbance spectra are obtained from 794 filter samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to collocated TOR EC measurements. The FTIR spectra are divided into calibration and test sets. Two calibrations are developed, one which is developed from uniform distribution of samples across the EC mass range (Uniform EC) and one developed from a~uniform distribution of low EC mass samples (EC < 2.4 μg, Low Uniform EC). A hybrid approach which applies the low EC calibration to low EC samples and the Uniform EC calibration to all other samples is used to produces predictions for low EC samples that have mean error on par with parallel TOR EC samples in the same mass range and an estimate of the minimum detection limit (MDL) that is on par with TOR EC MDL. For all samples, this hybrid approach leads to precise and accurate TOR EC predictions by FT-IR as indicated by high coefficient of variation (R2; 0.96), no

  7. Water vapor absorption spectra of the upper atmosphere /45-185 per cm/

    Science.gov (United States)

    Augason, G. C.; Mord, A. J.; Witteborn, F. C.; Erickson, E. F.; Swift, C. D.; Caroff, L. J.; Kunz, L. W.

    1975-01-01

    The far IR nighttime absorption spectrum of the earth's atmosphere above 14 km is determined from observations of the bright moon. The spectra were obtained using a Michelson interferometer attached to a 30-cm telescope aboard a high-altitude jet aircraft. Comparison with a single-layer model atmosphere implies a vertical column of 3.4 plus or minus 0.4 microns of precipitable water on 30 August 1971 and 2.4 plus or minus 0.3 microns of precipitable water on 6 January 1972.-

  8. HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS: THE REALM OF ANHARMONICITY

    Energy Technology Data Exchange (ETDEWEB)

    Maltseva, Elena; Buma, Wybren Jan [University of Amsterdam, Science Park 904, 1098 XH Amsterdam (Netherlands); Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Tielens, Alexander G. G. M. [Leiden Observatory, Niels Bohrweg 2, 2333 CA Leiden (Netherlands); Huang, Xinchuan; Lee, Timothy J. [SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, CA 94043 (United States); Oomens, Jos, E-mail: w.j.buma@uva.nl, E-mail: petrignani@strw.leidenuniv.nl [Radboud University, Toernooiveld 7, 6525 ED Nijmegen (Netherlands)

    2015-11-20

    We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3-μm CH stretching region of polycyclic aromatic hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the gas-phase cold (∼4 K) linear PAH molecules naphthalene, anthracene, and tetracene. The measured IR spectra show a surprisingly high number of strong vibrational bands. For naphthalene, the observed bands are well separated and limited by the rotational contour, revealing the band symmetries. Comparisons are made to the harmonic and anharmonic approaches of the widely used Gaussian software. We also present calculated spectra of these acenes using the computational program SPECTRO, providing anharmonic predictions with a Fermi-resonance treatment that utilizes intensity redistribution. We demonstrate that the anharmonicity of the investigated acenes is strong, dominated by Fermi resonances between the fundamental and double combination modes, with triple combination bands as possible candidates to resolve remaining discrepancies. The anharmonic spectra as calculated with SPECTRO lead to predictions of the main bands that fall within 0.5% of the experimental frequencies. The implications for the aromatic infrared bands, specifically the 3-μm band, are discussed.

  9. High-Resolution IR Absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons: The Realm of Anharmonicity

    Science.gov (United States)

    Maltseva, Elena; Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Huang, Xinchuan; Lee, Timothy J.; Tielens, Alexander G. G. M.; Oomens, Jos; Buma, Wybren Jan

    2016-01-01

    We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3 micrometers CH stretching region of Polycyclic Aromatic Hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the gas-phase cold ((is) approximately 4K) linear PAH molecules naphthalene, anthracene, and tetracene. The measured IR spectra show a surprisingly high number of strong vibrational bands. For naphthalene, the observed bands are well separated and limited by the rotational contour, revealing the band symmetries. Comparisons are made to the harmonic and anharmonic approaches of the widely used Gaussian software. We also present calculated spectra of these acenes using the computational program SPECTRO, providing anharmonic predictions enhanced with a Fermi-resonance treatment that utilizes intensity redistribution. We demonstrate that the anharmonicity of the investigated acenes is strong, dominated by Fermi resonances between the fundamental and double combination modes, with triple combination bands as possible candidates to resolve remaining discrepancies. The anharmonic spectra as calculated with SPECTRO lead to predictions of the main modes that fall within 0.5% of the experimental frequencies. The implications for the Aromatic Infrared Bands, specifically the 3-m band are discussed.

  10. About possibility of temperature trace observing on a human skin through clothes by using computer processing of IR image

    Science.gov (United States)

    Trofimov, Vyacheslav A.; Trofimov, Vladislav V.; Shestakov, Ivan L.; Blednov, Roman G.

    2017-05-01

    One of urgent security problems is a detection of objects placed inside the human body. Obviously, for safety reasons one cannot use X-rays for such object detection widely and often. For this purpose, we propose to use THz camera and IR camera. Below we continue a possibility of IR camera using for a detection of temperature trace on a human body. In contrast to passive THz camera using, the IR camera does not allow to see very pronounced the object under clothing. Of course, this is a big disadvantage for a security problem solution based on the IR camera using. To find possible ways for this disadvantage overcoming we make some experiments with IR camera, produced by FLIR Company and develop novel approach for computer processing of images captured by IR camera. It allows us to increase a temperature resolution of IR camera as well as human year effective susceptibility enhancing. As a consequence of this, a possibility for seeing of a human body temperature changing through clothing appears. We analyze IR images of a person, which drinks water and eats chocolate. We follow a temperature trace on human body skin, caused by changing of temperature inside the human body. Some experiments are made with observing of temperature trace from objects placed behind think overall. Demonstrated results are very important for the detection of forbidden objects, concealed inside the human body, by using non-destructive control without using X-rays.

  11. Acquisition of Infrared Variable Angle Spectroscopic Ellipsometer (IR-VASE)

    Science.gov (United States)

    2016-04-22

    biomaterials , and nanocomposites. Based on this base user group it is estimated that...Engineering; and Barbara Calcagno, Department of General Engineering) 5. The Role of Mechanical Stimulus on Collagen Expression During Bone Repair (Paul...Polymeric Biomaterials Laboratory Principal Investigator: Jorge Almodóvar, PhD - The IR spectra

  12. VUV emission spectra from binary rare gas mixtures near the resonance lines of Xe I and Kr I

    CERN Document Server

    Morozov, A; Gerasimov, G; Arnesen, A; Hallin, R

    2003-01-01

    Emission spectra of Xe-X (X = He, Ne, Ar and Kr) and of Kr-Y (Y = He, Ne and Ar) mixtures with low concentrations of the heavier gases (0.1-1%) and moderate total pressures (50-200 hPa) have been recorded near each of the two resonance lines of Xe and Kr in DC glow capillary discharges. The recorded intense emissions have narrow spectral profiles with FWHM of about 0.1 nm. The profiles are very similar in shape to profiles of known high resolution absorption spectra recorded at comparable gas pressures. A tentative identification of the emission structures is given, which involves transitions in heteronuclear molecules and quasimolecules between weakly-bound states.

  13. Observation of cosmic-ray anisotropy in the decade below 1 PeV with a pentagon array

    Science.gov (United States)

    Moghaddam, S. Mortazavi; Bahmanabadi, M.

    2018-03-01

    The study of the anisotropy of the arrival directions is an essential tool to investigate the origin and propagation of cosmic rays primaries. A pentagon array has been designed to collect data around the knee region of cosmic ray spectrum. The experimental results of this array obtained from October 2016 to October 2017. During this period, more than 5.3 ×105 extensive air shower events at energies in the decade below 1 PeV has been accumulated by this array at Sharif University of Technology in Tehran (3 5 ° 4 3'N , 5 1 ° 2 0'E , 1200m a .s .l =890 g cm-2 ). In analyzing the data set, we have used appropriate techniques of analysis and considered environmental effects. We report the analysis of the sidereal anisotropy of Galactic cosmic rays (GCRs). In this analysis, in addition to the Compton- Getting effect due to the motion of the earth in the Galaxy, an anisotropy has been observed which is due to a unidirectional anisotropy of cosmic ray flow along the Galactic arms.

  14. Vibrational spectra and normal co-ordinate analysis of 2-aminopyridine and 2-amino picoline.

    Science.gov (United States)

    Jose, Sujin P; Mohan, S

    2006-05-01

    The Fourier transform infrared (FT-IR) and Raman (FT-R) spectra of 2-aminopyridine and 2-amino picoline were recorded and the observed frequencies were assigned to various modes of vibration in terms of fundamentals by assuming Cs point group symmetry. A normal co-ordinate analysis was also carried out for the proper assignment of the vibrational frequencies using simple valence force field. A complete vibrational analysis is presented here for the molecules and the results are briefly discussed.

  15. Vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters

    International Nuclear Information System (INIS)

    Ahmed, Musahid; Ahmed, Musahid; Wilson, Kevin R.; Belau, Leonid; Kostko, Oleg

    2008-01-01

    In this work we report on the vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters. Clusters of methanol with water are generated via co-expansion of the gas phase constituents in a continuous supersonic jet expansion of methanol and water seeded in Ar. The resulting clusters are investigated by single photon ionization with tunable vacuum ultraviolet synchrotron radiation and mass analyzed using reflectron mass spectrometry. Protonated methanol clusters of the form (CH3OH)nH + (n=1-12) dominate the mass spectrum below the ionization energy of the methanol monomer. With an increase in water concentration, small amounts of mixed clusters of the form (CH3OH)n(H2O)H + (n=2-11) are detected. The only unprotonated species observed in this work are the methanol monomer and dimer. Appearance energies are obtained from the photoionization efficiency (PIE) curves for CH3OH +, (CH 3OH)2 +, (CH3OH)nH + (n=1-9), and (CH 3OH)n(H2O)H + (n=2-9 ) as a function of photon energy. With an increase in the water content in the molecular beam, there is an enhancement of photoionization intensity for methanol dimer and protonated methanol monomer at threshold. These results are compared and contrasted to previous experimental observations

  16. Demonstration of resonant photopumping of Mo VII by Mo XII for a VUV laser near 600 Angstrom

    International Nuclear Information System (INIS)

    Ilcisin, K.J.; Aumayr, F.; Schwob, J.L.; Suckewer, S.

    1993-09-01

    We present data of experiments on the resonant photopumping of Mo VII by Mo XII as a method of generating a coherent VUV source near 600 angstrom. The experiment is based on a scheme proposed by Feldman and Reader in which the 4p 6 -- 4p 5 6s transition in Mo VII in resonantly photopumped by the 5s 2 S 1/2 -- 4p 2 P 1/2 transition in Mo XII. Results of the laser produced plasma experiments show the successful enhancement of the population of the Mo VII 4p 5 6s upper lasing level when pumped by an adjacent Mo VII plasma. No enhancement was seen in a control experiment where the Mo VII plasma was pumped by a Zr X plasma. Improvements of the intensity of the Mo XII pump source, achieved using an additional pump laser, lead to the generation of a population inversion for the VUV transition

  17. The molecular, electronic structures and vibrational spectra of metal-free, N,N'-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations.

    Science.gov (United States)

    Liu, Zhongqiang; Zhang, Xianxi; Zhang, Yuexing; Li, Renjie; Jiang, Jianzhuang

    2006-10-01

    A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPdPzH(2)), N,N'-dideuterio (TPdPzD(2)), and magnesium (TPdPzMg) tetra-2,3-pyridino-porphyrazine has been conducted based on density functional theory. The optimized geometries at density functional theory level for these compounds are reported here for the first time. A comparison between the different molecules for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on the molecular structures of these compounds is discussed. The IR and Raman spectra for these three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH, NM, and pyridine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The simulated IR spectra of TPdPzH(2) are compared with the experimental absorption spectra, and very good consistency has been found. The isotope effect on the IR and Raman spectra is also discussed.

  18. Modeling of aircraft exhaust emissions and infrared spectra for remote measurement of nitrogen oxides

    Directory of Open Access Journals (Sweden)

    K. Beier

    1994-08-01

    Full Text Available Infrared (IR molecular spectroscopy is proposed to perform remote measurements of NOx concentrations in the exhaust plume and wake of aircraft. The computer model NIRATAM is applied to simulate the physical and chemical properties of the exhaust plume and to generate low resolution IR spectra and synthetical thermal images of the aircraft in its natural surroundings. High-resolution IR spectra of the plume, including atmospheric absorption and emission, are simulated using the molecular line-by-line radiation model FASCODE2. Simulated IR spectra of a Boeing 747-400 at cruising altitude for different axial and radial positions in the jet region of the exhaust plume are presented. A number of spectral lines of NO can be identified that can be discriminated from lines of other exhaust gases and the natural atmospheric background in the region around 5.2 µm. These lines can be used to determine NO concentration profiles in the plume. The possibility of measuring nitrogen dioxide NO2 is also discussed briefly, although measurements turn out to be substantially less likely than those of NO. This feasibility study compiles fundamental data for the optical and radiometric design of an airborne Fourier transform spectrometer and the preparation of in-flight measurements for monitoring of aircraft pollutants.

  19. Modeling of aircraft exhaust emissions and infrared spectra for remote measurement of nitrogen oxides

    Directory of Open Access Journals (Sweden)

    K. Beier

    Full Text Available Infrared (IR molecular spectroscopy is proposed to perform remote measurements of NOx concentrations in the exhaust plume and wake of aircraft. The computer model NIRATAM is applied to simulate the physical and chemical properties of the exhaust plume and to generate low resolution IR spectra and synthetical thermal images of the aircraft in its natural surroundings. High-resolution IR spectra of the plume, including atmospheric absorption and emission, are simulated using the molecular line-by-line radiation model FASCODE2. Simulated IR spectra of a Boeing 747-400 at cruising altitude for different axial and radial positions in the jet region of the exhaust plume are presented. A number of spectral lines of NO can be identified that can be discriminated from lines of other exhaust gases and the natural atmospheric background in the region around 5.2 µm. These lines can be used to determine NO concentration profiles in the plume. The possibility of measuring nitrogen dioxide NO2 is also discussed briefly, although measurements turn out to be substantially less likely than those of NO. This feasibility study compiles fundamental data for the optical and radiometric design of an airborne Fourier transform spectrometer and the preparation of in-flight measurements for monitoring of aircraft pollutants.

  20. Degradation of Solar Array Components in a Combined UV/VUV High Temperature Test Environment

    Directory of Open Access Journals (Sweden)

    Nömayr Christel

    2017-01-01

    A design verification test under UV/VUV conditions of sun exposed materials and technologies on component level is presented which forms part of the overall verification and qualification of the solar array design of the MTM and MPO. The test concentrates on the self-contamination aspects and the resulting performance losses of the solar array under high intensity and elevated temperature environment representative for the photovoltaic assembly (PVA.

  1. Infrared Model Spectra for Evolving Red Supergiants

    Directory of Open Access Journals (Sweden)

    Kyung-Won Suh

    1993-06-01

    Full Text Available The space and ground based infrared spectra of red supergiants are modeled and arranged in order of their evolutionary status with their theoretical model parameters. The chemical compositions of the dust shells around red supergiants are affected by the nuclear reaction and dredge-up processes of the cental stars. The processes are sensitively dependent on the initial mass, the initial chemical composition, and the evolutionary status. Miras, infrared carbon stars, and OH/IR stars have close link in their evolution in manu aspects, i,e., the chemical composition, the optical depths and the mass loss rates. The evolutionary tracks for the three classes of red supergiants on infrared two-color diagrams have been made from model calculations and IRAS observational data.

  2. Making the Case for Developing New PE-for-Health Pedagogies

    Science.gov (United States)

    Armour, Kathleen; Harris, Jo

    2013-01-01

    This article argues for a new direction in research on health education within physical education (PE). Governments are increasingly looking to schools as a convenient form of public health investment. PE is implicated in health because of its core focus on physical activity, but there is little evidence to suggest that PE improves health…

  3. Mid-IR Observations of Mira Circumstellar Environment

    OpenAIRE

    Marengo, Massimo; Karovska, Margarita; Fazio, Giovanni G.; Hora, Joseph L.; Hoffmann, William F.; Dayal, Aditya; Deutsch, Lynne K.

    2001-01-01

    This paper presents results from high-angular resolution mid-IR imaging of the Mira AB circumbinary environment using the MIRAC3 camera at the NASA Infrared Telescope Facility (IRTF). We resolved the dusty circumstellar envelope at 9.8, 11.7 and 18 micron around Mira A (o Ceti), and measured the size of the extended emission. Strong deviations from spherical symmetry are detected in the images of Mira AB system, including possible dust clumps in the direction of the companion (Mira B). These ...

  4. FT-IR and FT-Raman spectra of 5-chlorocytosine: Solid state simulation and tautomerism. Effect of the chlorine substitution in the Watson-Crick base pair 5-chlorodeoxycytidine-deoxyguanosine

    Science.gov (United States)

    Alcolea Palafox, M.; Rastogi, V. K.; Singh, S. P.

    2018-01-01

    The laser Raman and IR spectra of 5-chlorocytosine have been recorded and accurately assigned in the solid state using Density functional calculations (DFT) together with the linear scaling equation procedure (LSE) and the solid state simulation of the crystal unit cell through a tetramer form. These results remarkably improve those reported previously by other authors. Several new scaling equations were proposed to be used in related molecules. The six main tautomers of the biomolecule 5-chlorocytosine were determined and optimized at the MP2 and CCSD levels, using different basis sets. The relative stabilities were compared with those obtained in cytosine and their 5-halo derivatives. Several relationships between energies, geometric parameters and NBO atomic charges were established. The effect of the chlorine substitution in the fifth position was evaluated through the stability of the Watson-Crick (WC) base pair of 5-chlorodeoxycytidine with deoxyguanosine, and through their vibrational spectra.

  5. Far UV observations of PKS2155-304

    International Nuclear Information System (INIS)

    Maraschi, L.; Tanzi, E.G.; Treves, A.; Tarenghi, M.

    1980-01-01

    Several spectra of the BL Lac object PKS2155 - 304 are reported in the 1,150 - 3,200 A band taken with the IUE when the object was in a bright phase. The UV flux connects smoothly with the optical and IR observations of the source in its brightest state and its extrapolation matches the soft X-ray flux, implying a change in spectral slope around 10 15 Hz. (UK)

  6. Organic Spectroscopy Laboratory: Utilizing IR and NMR in the Identification of an Unknown Substance

    Science.gov (United States)

    Glagovich, Neil M.; Shine, Timothy D.

    2005-01-01

    A laboratory experiment that emphasizes the interpretation of both infrared (IR) and nuclear magnetic resonance (NMR) spectra in the elucidation of the structure of an unknown compound was developed. The method helps students determine [to the first power]H- and [to the thirteenth power]C-NMR spectra from the structures of compounds and to…

  7. VUV photoionization of acetamide studied by electron/ion coincidence spectroscopy in the 8–24 eV photon energy range

    International Nuclear Information System (INIS)

    Schwell, Martin; Bénilan, Yves; Fray, Nicolas; Gazeau, Marie-Claire; Es-Sebbar, Et.; Garcia, Gustavo A.; Nahon, Laurent; Champion, Norbert; Leach, Sydney

    2012-01-01

    Highlights: ► We study the VUV photoionization of acetamide in the 8–24 eV photon energy range. ► Electron/ion coincidence measurements are performed using synchrotron radiation. ► The adiabatic ionization energy of acetamide is determined by TPEPICO measurements. ► VUV induced fragmentation pathways of acetamide are assigned and discussed. - Abstract: A VUV photoionization study of acetamide was carried out over the 8–24 eV photon energy range using synchrotron radiation and photoelectron/photoion coincidence (PEPICO) spectroscopy. Threshold photoelectron photoion coincidence (TPEPICO) measurements were also made. Photoion yield curves and branching ratios were measured for the parent ion and six fragment ions. The adiabatic ionization energy of acetamide was determined as I.E. (1 2 A′) = (9.71 ± 0.02) eV, in agreement with an earlier reported photoionization mass spectrometry (PIMS) value. The adiabatic energy of the first excited state of the ion, 1 2 A″, was determined to be ≈10.1 eV. Assignments of the fragment ions and the pathways of their formation by dissociative photoionization were made. The neutral species lost in the principal dissociative photoionization processes are CH 3 , NH 2 , NH 3 , CO, HCCO and NH 2 CO. Heats of formation are derived for all ions detected and are compared with literature values. Some astrophysical implications of these results are discussed.

  8. A Rapid Method of Crude Oil Analysis Using FT-IR Spectroscopy

    African Journals Online (AJOL)

    HP USER

    Nigerian Journal of Basic and Applied Science (June,2016), 24(1): 47-55 ... ABSTRACT: This study determines the viability of the use of Fourier Transform ... IR spectra of Crude oil sample containing a mixture of both degraded (sample 151).

  9. Ultraviolet spectra of planetary nebulae

    International Nuclear Information System (INIS)

    Harrington, J.P.; Seaton, M.J.; Adams, S.; Lutz, J.H.

    1982-01-01

    A detailed study of NGC 7662 is based on UV results obtained from 15 IUE spectra and on observations of other workers at optical, IR and radio wavelengths. Improved techniques are used to extract IUE data for an extended source. Relative fluxes in the different apertures which have been used are obtained using the brightness contours of Coleman, Reay and Worswick. There is close agreement between the reddening deduced from the ratios He II (lambda 1640)/(lambda 4686) and (radio)/(Hβ) and the nebular continuum emission observed with the IUE large slots agrees closely with that predicted using absolute radio and Hβ fluxes. The fluxes in nebular emission lines observed with the small slots are smaller than expected from brightness distributions; it is concluded that, for an extended source, the small slots have aperture transmission factors of 0.85 for SWP and 0.46 for LWR. The central star is fainter than has been previously supposed (by more than two magnitudes). The blackbody He II Zanstra temperature of 113 000 K is consistent with the UV colour temperature. Previous work on colour temperatures of central stars is discussed critically. Two models are discussed. (author)

  10. VUV Spectroscopy in DIII-D Divertor

    International Nuclear Information System (INIS)

    Alkesh Punjabi; Nelson Jalufka

    2004-01-01

    The research carried out on this grant was motivated by the high power emission from the CIV doublet at 155 nm in the DIII-D divertor and to study the characteristics of the radiative divertor. The radiative divertor is designed to reduce the heat load to the target plates of the divertor by reducing the energy in the divertor plasma using upstream scrape-off-layer (SOL) radiation. In some cases, particularly in Partially Detached Divertor (PDD) operations, this emission accounts for more than 50% of the total radiation from the divertor. In PDD operation, produced by neutral gas injection, the particle flow to the target plate and the divertor temperature are significantly reduced. A father motivation was to study the CIV emission distribution in the lower, open divertor and the upper baffled divertor. Two Vacuum Ultra Violet Tangential viewing Television cameras (VUV TTV) were constructed and installed in the upper, baffled and the lower, open divertor. The images recorded by these cameras were then inverted to produce two-dimensional distributions of CIV in the poloidal plane. Results obtained in the project are summarized in this report

  11. Effects of photoirradiation in UV and VUV regions during plasma exposure to polymers

    International Nuclear Information System (INIS)

    Cho, Ken; Setsuhara, Yuichi; Takenaka, Kosuke; Shiratani, Masaharu; Sekine, Makoto; Hori, Masaru

    2011-01-01

    Interactions between photons irradiated from Ar-O 2 mixture plasmas and polymer surfaces were investigated on the basis of depth analyses of chemical bonding states in the nano-surface layer of polyethylene terephthalate (PET) films via hard X-ray photoelectron spectroscopy (HXPES) and conventional X-ray photoelectron spectroscopy (XPS). The PET films were exposed to photons from the Ar-O 2 mixture plasmas by covering the PET samples with MgF 2 and quartz windows as optical filters for evaluation of photoirradiation effects in ultraviolet (UV) and vacuum ultraviolet (VUV) regions. The HXPES results indicated that the degradation of the chemical bonding states due to photoirradiation in regions was insignificant in deeper regions up to about 50 nm from the surface. Whereas, conventional XPS analysis showed that C-O bond, O=C-O bond and C=O bond increased after photoirradiation in UV and VUV regions. These results suggest that the increase in oxygen functionalities (C-O bond, O=C-O bond and C=O bond) may be attributed to chemical reactions and/or terminations of scissed bonds via photodecompositions of the polymer with oxygen and/or OH species (oxygen molecules and radicals during plasma exposure and/or oxygen molecules and moisture after taking the PET samples out of the plasma reactor to the ambient air) in the vicinity of the sample surface.

  12. Earnings quality and P/E ratio: Evidence from Tehran Stock Exchange

    Directory of Open Access Journals (Sweden)

    Hassan Ghodrati

    2014-08-01

    Full Text Available This paper evaluates the impacts of earnings quality criteria on the ratio of price to earnings per share (P/E on 88 accepted companies in Tehran Stock Exchange (TSE over the period 2007- 2012. The results indicate that there was a positive and significant relationship between the P/E ratio and cash dividend. There is also a positive and significant relationship between P/E ratio as dependent variable and the gross profit ratio to sales. On the other hand, there is a significant reverse relationship between P/E ratio and the profit variability. However, no significant relationship exists between P/E as dependent variable and deferrals (accruals variable.

  13. Ultrasonic testing standard of fusion joint for polythylene(PE) pipeline

    International Nuclear Information System (INIS)

    Lee, Euy Jong; Hur, Sam Suk; Chae, Gug Byeong

    2006-01-01

    The polyethylene(PE) pipes are widely used to transport city gas worldwide with steel pipes. Generally, Steel pipe are used for high pressure line and PE pipe for low pressure line whose pressure is less than 4 kg/m 2 . The steel pipe line are subject to 100 percent Radiographic Testing(RT) during installation stage, on the contrary, there has been no the established testing method for the welding fusion joint of polyethylene pipes, so all quality control is limited only Visual Testing(VT) or management of Fusion welding equipment. Even though PE pipeline is exposed to lower pressure than steel pipeline, the gas leakage from PE pipe may result in almost the same serious consequence from steel pipeline. So, it is necessary to develop the reliable testing standard for PE pipeline from the point of view of NDT engineers.

  14. FAST VARIABILITY AND MILLIMETER/IR FLARES IN GRMHD MODELS OF Sgr A* FROM STRONG-FIELD GRAVITATIONAL LENSING

    Energy Technology Data Exchange (ETDEWEB)

    Chan, Chi-kwan; Psaltis, Dimitrios; Özel, Feryal; Marrone, Daniel [Steward Observatory and Department of Astronomy, University of Arizona, 933 N. Cherry Avenue, Tucson, AZ 85721 (United States); Medeiros, Lia [Department of Physics, Broida Hall, University of California, Santa Barbara, Santa Barbara, CA 93106 (United States); Sadowski, Aleksander [MIT Kavli Institute for Astrophysics and Space Research, 77 Massachusetts Avenue, Cambridge, MA 02139 (United States); Narayan, Ramesh, E-mail: chanc@email.arizona.edu [Institute for Theory and Computation, Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States)

    2015-10-20

    We explore the variability properties of long, high-cadence general relativistic magnetohydrodynamic (GRMHD) simulations across the electromagnetic spectrum using an efficient, GPU-based radiative transfer algorithm. We focus on both standard and normal evolution (SANE) and magnetically arrested disk (MAD) simulations with parameters that successfully reproduce the time-averaged spectral properties of Sgr A* and the size of its image at 1.3 mm. We find that the SANE models produce short-timescale variability with amplitudes and power spectra that closely resemble those inferred observationally. In contrast, MAD models generate only slow variability at lower flux levels. Neither set of models shows any X-ray flares, which most likely indicates that additional physics, such as particle acceleration mechanisms, need to be incorporated into the GRMHD simulations to account for them. The SANE models show strong, short-lived millimeter/infrared (IR) flares, with short (≲1 hr) time lags between the millimeter and IR wavelengths, that arise from the combination of short-lived magnetic flux tubes and strong-field gravitational lensing near the horizon. Such events provide a natural explanation for the observed IR flares with no X-ray counterparts.

  15. Mesoporous silica nanoparticle supported PdIr bimetal catalyst for selective hydrogenation, and the significant promotional effect of Ir

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Hui; Huang, Chao; Yang, Fan [The Key Laboratory of Fuel Cell Technology of Guangdong Province, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510641 (China); Yang, Xu [Key Laboratory of Renewable Energy, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou (China); Du, Li [The Key Laboratory of Fuel Cell Technology of Guangdong Province, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510641 (China); Key Laboratory of Renewable Energy, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou (China); Liao, Shijun, E-mail: chsjliao@scut.edu.cn [The Key Laboratory of Fuel Cell Technology of Guangdong Province, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510641 (China); Key Laboratory of Renewable Energy, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou (China)

    2015-12-01

    Graphical abstract: A mesoporous silica nanoparticle (MSN) supported bimetal catalyst, PdIr/MSN, was prepared by a facile impregnation and hydrogen reduction method. The strong promotional effect of Ir was observed and thoroughly investigated. At the optimal molar ratio of Ir to Pd (N{sub Ir}/N{sub Pd} = 0.1), the activity of PdIr{sub 0.1}/MSN was up to eight times and 28 times higher than that of monometallic Pd/MSN and Ir/MSN, respectively. The catalysts were characterized comprehensively by X-ray diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy, and hydrogen temperature programmed reduction, which revealed that the promotional effect of Ir may be due to the enhanced dispersion of active components on the MSN, and to the intensified Pd–Ir electronic interaction caused by the addition of Ir. - Highlights: • Mesoporous nanoparticles were synthesized and used as support for metal catalyst. • PdIr bimetallic catalyst exhibited significantly improved hydrogenation activity. • The strong promotion of Ir was recognized firstly and investigated intensively. • PdIr exhibits 18 times higher activity than Pd to the hydrogenation of nitrobenzene. - Abstract: A mesoporous silica nanoparticle (MSN) supported bimetal catalyst, PdIr/MSN, was prepared by a facile impregnation and hydrogen reduction method. The strong promotional effect of Ir was observed and thoroughly investigated. At the optimal molar ratio of Ir to Pd (N{sub Ir}/N{sub Pd} = 0.1), the activity of PdIr{sub 0.1}/MSN was up to eight times and 28 times higher than that of monometallic Pd/MSN and Ir/MSN, respectively. The catalysts were characterized comprehensively by X-ray diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy, and hydrogen temperature programmed reduction, which revealed that the promotional effect of Ir may be due to the enhanced dispersion of active components on the MSN, and to the intensified Pd–Ir electronic interaction

  16. Evaluation of Fourier and Response Spectra at Ichihasama and Koromogawa Seismic Intensity Observation Sites During the Iwate-Miyagi Nairiku Earthquake in 2008

    Science.gov (United States)

    Nishikawa, Hayato; Miyajima, Masakatsu

    In this study, we evaluate an acceleration Fourier and response spectra at Ichihasama and Koromogawa seismic intensity observation sites which observed JMA seismic intensity of 6 upper but seismic waveform records don't exist during the Iwate-Miyagi Nairiku earthquake in 2008. Firstly, formula to evaluate acceleration Fourier and response spectra are developed using peak ground acceleration, JMA seismic intensity and predominant period of earthquake spectra based on records obtained from crustal earthquakes with Magnitude of 6 to 7. Acceleration Fourier and response spectra are evaluated for another local government site which are not chosen for development of the formula. The evaluated values mostly agree with the observed ones. Finally, acceleration Fourier and response spectra are evaluated for Ichihasama and Koromogawa observation sites. It is clarified that short period below 1 second was predominated in the evaluated spectra.

  17. Multi-component fermionic dark matter and IceCube PeV scale neutrinos in left-right model with gauge unification

    Science.gov (United States)

    Borah, Debasish; Dasgupta, Arnab; Dey, Ujjal Kumar; Patra, Sudhanwa; Tomar, Gaurav

    2017-09-01

    We consider a simple extension of the minimal left-right symmetric model (LRSM) in order to explain the PeV neutrino events seen at the IceCube experiment from a heavy decaying dark matter. The dark matter sector is composed of two fermions: one at PeV scale and the other at TeV scale such that the heavier one can decay into the lighter one and two neutrinos. The gauge annihilation cross sections of PeV dark matter are not large enough to generate its relic abundance within the observed limit. We include a pair of real scalar triplets Ω L,R which can bring the thermally overproduced PeV dark matter abundance into the observed range through late time decay and consequent entropy release thereby providing a consistent way to obtain the correct relic abundance without violating the unitarity bound on dark matter mass. Another scalar field, a bitriplet under left-right gauge group is added to assist the heavier dark matter decay. The presence of an approximate global U(1) X symmetry can naturally explain the origin of tiny couplings required for long-lived nature of these decaying particles. We also show, how such an extended LRSM can be incorporated within a non-supersymmetric SO(10) model where the gauge coupling unification at a very high scale naturally accommodate a PeV scale intermediate symmetry, required to explain the PeV events at IceCube.

  18. Detecting infrared luminescence and non-chemical signaling of living cells: single cell mid-IR spectroscopy in cryogenic environments

    Science.gov (United States)

    Pereverzev, Sergey

    2017-02-01

    Many life-relevant interaction energies are in IR range, and it is reasonable to believe that some biochemical reactions inside cells can results in emission of IR photons. Cells can use this emission for non-chemical and non-electrical signaling. Detecting weak infrared radiation from live cells is complicated because of strong thermal radiation background and absorption of radiation by tissues. A microfluidic device with live cells inside a vacuum cryogenic environment should suppress this background, and thereby permit observation of live cell auto-luminescence or signaling in the IR regime. One can make IR-transparent windows not emitting in this range, so only the cell and a small amount of liquid around it will emit infrared radiation. Currently mid-IR spectroscopy of single cells requires the use of a synchrotron source to measure absorption or reflection spectra. Decreasing of thermal radiation background will allow absorption and reflection spectroscopy of cells without using synchrotron light. Moreover, cell auto-luminescence can be directly measured. The complete absence of thermal background radiation for cryogenically cooled samples allows the use IR photon-sensitive detectors and obtaining single molecule sensitivity in IR photo-luminescence measurements. Due to low photon energies, photo-luminescence measurements will be non-distractive for pressures samples. The technique described here is based upon US patent 9366574.

  19. Current Status and Prediction on Development of PE Market

    Institute of Scientific and Technical Information of China (English)

    Yu Jiao

    2003-01-01

    This article comprehensively analyzes the status of market demand/supply and import/export volumes of PE in the world and in China, and predicts the future development trends in the fields of PE production and consumption.

  20. Low Pressure DC Glow Discharge Air Plasma Surface Treatment of Polyethylene (PE) Film for Improvement of Adhesive Properties

    International Nuclear Information System (INIS)

    Pandiyaraj, Krishnasamy Navaneetha; Yoganand, Paramasivam; Selvarajan, Vengatasamy; Deshmukh, Rajendrasing R.; Balasubramanian, Suresh; Maruthamuthu, Sundaram

    2013-01-01

    The present work deals with the change in surface properties of polyethylene (PE) film using DC low pressure glow discharge air plasma and makes it useful for technical applications. The change in hydrophilicity of the modified PE film surface was investigated by measuring contact angle and surface energy as a function of exposure time. Changes in the morphological and chemical composition of PE films were analyzed by atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). The improvement in adhesion was studied by measuring T-peel and lap-shear strength. The results show that the wettability and surface energy of the PE film has been improved due to the introduction of oxygen-containing polar groups and an increase in surface roughness. The XPS result clearly shows the increase in concentration of oxygen content and the formation of polar groups on the polymer surface. The AFM observation on PE film shows that the roughness of the surface increased due to plasma treatment. The above morphological and chemical changes enhanced the adhesive properties of the PE film surfaces, which was confirmed by T-peel and lap-shear tests.

  1. Magnet power supply control of the NSLS VUV and x-ray storage rings transfer lines

    International Nuclear Information System (INIS)

    Klein, J.D.; Ramamoorthy, S.; Singh, O.; Smith, J.D.

    1985-01-01

    The transfer lines for NSLS VUV and x-ray storage rings have been split. New power supplies have been incorporated with existing ones. The existing microprocessor system has been upgraded in order to control the additional functions. This system expands the input/output port of the microprocessor to an addressable serial/parallel link to each magnet power supply. The implementation of this system will be discussed

  2. IR, Raman and SERS studies of methyl salicylate

    Science.gov (United States)

    Varghese, Hema Tresa; Yohannan Panicker, C.; Philip, Daizy; Mannekutla, James R.; Inamdar, S. R.

    2007-04-01

    The IR and Raman spectra of methyl salicylate (MS) were recorded and analysed. Surface enhanced Raman scattering (SERS) spectrum was recorded in silver colloid. The vibrational wave numbers of the compound have been computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. SERS studies suggest a flat orientation of the molecule at the metal surface.

  3. VUV study of impurity generation during ICRF heating experiments on the Alcator C tokamak

    International Nuclear Information System (INIS)

    Manning, H.L.

    1986-06-01

    A 2.2 meter grazing incidence VUV monochromator has been converted into a time-resolving spectrograph by the addition of a new detector system, based on a microchannel plate image intensifier linked to a 1024-element linear photodiode array. The system covers the wavelength range 15 to 1200 A (typically 40 A at a time) with resolution of up to .3 A FWHM. Time resolution is selectable down to 0.5 msec. The system sensitivity was absolutely calibrated below 150 A by a soft x-ray calibration facility. The spectrograph was installed on the Alcator C tokamak at MIT to monitor plasma impurity emission. There, cross-calibration with a calibrated EUV monochromator was performed above 400 A. Calibration results, system performance characteristics, and data from Alcator C are presented. Observations of impurity behavior are presented from a series of ICRF heating experiments (180 MHz, 50 to 400 kW) performed on the Alcator C tokamak, using graphite limiters and stainless steel antenna Faraday shields

  4. Numerical Prediction of CCV in a PFI Engine using a Parallel LES Approach

    Energy Technology Data Exchange (ETDEWEB)

    Ameen, Muhsin M; Mirzaeian, Mohsen; Millo, Federico; Som, Sibendu

    2017-10-15

    Cycle-to-cycle variability (CCV) is detrimental to IC engine operation and can lead to partial burn, misfire, and knock. Predicting CCV numerically is extremely challenging due to two key reasons. Firstly, high-fidelity methods such as large eddy simulation (LES) are required to accurately resolve the incylinder turbulent flowfield both spatially and temporally. Secondly, CCV is experienced over long timescales and hence the simulations need to be performed for hundreds of consecutive cycles. Ameen et al. (Int. J. Eng. Res., 2017) developed a parallel perturbation model (PPM) approach to dissociate this long time-scale problem into several shorter timescale problems. The strategy is to perform multiple single-cycle simulations in parallel by effectively perturbing the initial velocity field based on the intensity of the in-cylinder turbulence. This strategy was demonstrated for motored engine and it was shown that the mean and variance of the in-cylinder flowfield was captured reasonably well by this approach. In the present study, this PPM approach is extended to simulate the CCV in a fired port-fuel injected (PFI) SI engine. Two operating conditions are considered – a medium CCV operating case corresponding to 2500 rpm and 16 bar BMEP and a low CCV case corresponding to 4000 rpm and 12 bar BMEP. The predictions from this approach are also shown to be similar to the consecutive LES cycles. Both the consecutive and PPM LES cycles are observed to under-predict the variability in the early stage of combustion. The parallel approach slightly underpredicts the cyclic variability at all stages of combustion as compared to the consecutive LES cycles. However, it is shown that the parallel approach is able to predict the coefficient of variation (COV) of the in-cylinder pressure and burn rate related parameters with sufficient accuracy, and is also able to predict the qualitative trends in CCV with changing operating conditions. The convergence of the statistics

  5. Scintigraphic evidence for overdiagnosis of small PE on CT pulmonary angiography

    International Nuclear Information System (INIS)

    Lu, Yang

    2017-01-01

    A 68-year-old man with recent history of a fall presented with dyspnea on exertion, and underwent computed tomography pulmonary angiography (CTPA) for possible pulmonary embolism (PE). The CTPA was first read by the radiology resident as nondiagnostic for segmental PE. Subsequent planar perfusion (Q) images were normal; meanwhile, the attending radiologist revised the CTPA results as subsegmental PE in the left upper lobe. Further Q-SPECT images were obtained and fused with CTPA for clarification, which showed normal perfusion in the region of PE. The patient was monitored without anticoagulation treatment and remained uneventful for 12 months. This case illustrates that CTPA can lead to overdiagnosis and overtreatment of nonocclusive subsegmental PE

  6. Characterization of silicon-oxide interfaces and organic monolayers by IR-UV ellipsometry and FTIR spectroscopy

    Science.gov (United States)

    Hess, P.; Patzner, P.; Osipov, A. V.; Hu, Z. G.; Lingenfelser, D.; Prunici, P.; Schmohl, A.

    2006-08-01

    VUV-laser-induced oxidation of Si(111)-(1×1):H, Si(100):H, and a-Si:H at 157 nm (F II laser) in pure O II and pure H IIO atmospheres was studied between 30°C and 250°C. The oxidation process was monitored in real time by spectroscopic ellipsometry (NIR-UV) and FTIR spectroscopy. The ellipsometric measurements could be simulated with a three-layer model, providing detailed information on the variation of the suboxide interface with the nature of the silicon substrate surface. Besides the silicon-dioxide and suboxide layer, a dense, disordered, roughly monolayer thick silicon layer was included, as found previously by molecular dynamics calculations. The deviations from the classical Deal-Grove mechanism and the self-limited growth of the ultrathin dioxide layers (TMS) groups and n-alkylthiol monolayers on gold-coated silicon. The C-H stretching vibrations of the methylene and methyl groups could be identified by FTIR spectroscopy and IR ellipsometry.

  7. Predicting ambient aerosol thermal-optical reflectance (TOR) measurements from infrared spectra: organic carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2015-03-01

    Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, organic carbon is measured from a quartz fiber filter that has been exposed to a volume of ambient air and analyzed using thermal methods such as thermal-optical reflectance (TOR). Here, methods are presented that show the feasibility of using Fourier transform infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters to accurately predict TOR OC. This work marks an initial step in proposing a method that can reduce the operating costs of large air quality monitoring networks with an inexpensive, non-destructive analysis technique using routinely collected PTFE filter samples which, in addition to OC concentrations, can concurrently provide information regarding the composition of organic aerosol. This feasibility study suggests that the minimum detection limit and errors (or uncertainty) of FT-IR predictions are on par with TOR OC such that evaluation of long-term trends and epidemiological studies would not be significantly impacted. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least-squares regression is used to calibrate sample FT-IR absorbance spectra to TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date. The calibration produces precise and accurate TOR OC predictions of the test set samples by FT-IR as indicated by high coefficient of variation (R2; 0.96), low bias (0.02 μg m-3, the nominal IMPROVE sample volume is 32.8 m3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision to collocated TOR measurements. FT-IR spectra are also

  8. Photoluminescence of Eu{sup 2+}-doped CaMgSi{sub 2x}O{sub 6+2x} (1.00{<=}x{<=}1.20) phosphors in UV-VUV region

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Zhiya [Department of Materials Science, School of Physical Science and Technology, Lanzhou University, Lanzhou 730000 (China); Wang Yuhua [Department of Materials Science, School of Physical Science and Technology, Lanzhou University, Lanzhou 730000 (China)], E-mail: wyh@lzu.edu.cn

    2008-03-15

    Alkaline-earth silicate phosphors CaMgSi{sub 2x}O{sub 6+2x}:Eu{sup 2+} (1.00{<=}x{<=}1.20) were prepared by traditional solid-state reaction. The phosphors showed an intense blue emission centered around 453 nm, with both 254 and 147 nm excitations. The host absorption below 200 nm in the excitation spectra consisted of two bands around 160 and 190 nm. The band around 160 nm was ascertained to be associated with the SiO{sub 4}-tetrahedra and MgO{sub 6}-polyhedra, and that around 190 nm was due to the CaO{sub 8}-polyhedra or some impurities. The incorporation of excess Si of less than 15% would not lead to formation of impurities and the results indicated that an appropriate Si excess could improve the Photoluminescence (PL) intensity in both ultraviolet (UV) and vacuum ultraviolet (VUV) regions.

  9. Prediction of long-residue properties of potential blends from mathematically mixed infrared spectra of pure crude oils by partial least-squares regression models

    NARCIS (Netherlands)

    de Peinder, P.; Visser, T.; Petrauskas, D.D.; Salvatori, F.; Soulimani, F.; Weckhuysen, B.M.

    2009-01-01

    Research has been carried out to determine the feasibility of partial least-squares (PLS) regression models to predict the long-residue (LR) properties of potential blends from infrared (IR) spectra that have been created by linearly co-adding the IR spectra of crude oils. The study is the follow-up

  10. Comparison of different undulator schemes with superimposed alternating gradients for the VUV-FEL at the TESLA Test Facility

    Energy Technology Data Exchange (ETDEWEB)

    Pflueger, J.; Nikitina, Y.M. [DESY/HASYLAB, Hamburg (Germany)

    1995-12-31

    For the VUV-FEL at the TESLA Test Facility an undulator with a total length of 30 m is needed. In this study three different approaches to realize an undulator with a sinusoidal plus a superimposed quadrupolar field were studied with the 3D code MAFIA.

  11. Molecular orbital calculations of the unpaired electron distribution and electric field gradients in divalent paramagnetic Ir complexes

    International Nuclear Information System (INIS)

    Nogueira, S.R.; Vugman, N.V.; Guenzburger, D.

    1988-01-01

    Semi-empirical Molecular Orbital calculations were performed for the paramagnetic complex ions [Ir(CN) 5 ] 3- , [Ir(CN) 5 Cl] 4- and [Ir(CN) 4 Cl 2 ] 4- . Energy levels schemes and Mulliken-type populations were obtained. The distribution of the unpaired spin over the atoms in the complexes was derived, and compared to data obtained from Electron Paramagnetic Resonance spectra with the aid of a Ligand Field model. The electric field gradients at the Ir nucleus were calculated and compared to experiment. The results are discussed in terms of the chemical bonds formed by Ir and the ligands. (author) [pt

  12. Microsolvation of the acetanilide cation (AA(+)) in a nonpolar solvent: IR spectra of AA(+)-L(n) clusters (L = He, Ar, N2; n ≤ 10).

    Science.gov (United States)

    Schmies, Matthias; Patzer, Alexander; Schütz, Markus; Miyazaki, Mitsuhiko; Fujii, Masaaki; Dopfer, Otto

    2014-05-07

    Infrared photodissociation (IRPD) spectra of mass-selected cluster ions of acetanilide (N-phenylacetamide), AA(+)-Ln, with the ligands L = He (n = 1-2), Ar (n = 1-7), and N2 (n = 1-10) are recorded in the hydride stretch (amide A, νNH, νCH) and fingerprint (amide I-III) ranges of AA(+) in its (2)A'' ground electronic state. Cold AA(+)-Ln clusters are generated in an electron impact ion source, which predominantly produces the most stable isomer of a given cluster ion. Systematic vibrational frequency shifts of the N-H stretch fundamentals (νNH) provide detailed information about the sequential microsolvation process of AA(+) in a nonpolar (L = He and Ar) and quadrupolar (L = N2) solvent. In the most stable AA(+)-Ln clusters, the first ligand forms a hydrogen bond (H-bond) with the N-H proton of trans-AA(+) (t-AA(+)), whereas further ligands bind weakly to the aromatic ring (π-stacking). There is no experimental evidence for complexes with the less stable cis-AA(+) isomer. Quantum chemical calculations at the M06-2X/aug-cc-pVTZ level confirm the cluster growth sequence derived from the IR spectra. The calculated binding energies of De(H) = 720 and 1227 cm(-1) for H-bonded and De(π) = 585 and 715 cm(-1) for π-bonded Ar and N2 ligands in t-AA(+)-L are consistent with the observed photofragmentation branching ratios of AA(+)-Ln. Comparison between charged and neutral AA((+))-L dimers indicates that ionization switches the preferred ion-ligand binding motif from π-stacking to H-bonding. Electron removal from the HOMO of AA(+) delocalized over both the aromatic ring and the amide group significantly strengthens the C[double bond, length as m-dash]O bond and weakens the N-H bond of the amide group.

  13. Laboratory Infrared Spectra of Polycyclic Aromatic Nitrogen Heterocycles: Quinoline, and Phenanthridine in Solid Argon and H2O

    Science.gov (United States)

    Bernstein, M. P.; Mattioda, A. L.; Sandford, S. A.; Hudgins, D. M.

    2004-01-01

    Polycyclic aromatic hydrocarbons (PAHs) are common throughout the universe. Their detection and identification are based on telescopic infrared (IR) spectra compared with laboratory data. Polycyclic Aromatic Nitrogen Heterocycles (PANHs) are heterocyclic aromatics i.e., PAHs with carbon atoms replaced by a nitrogen atom. These molecules should be present in the interstellar medium, but have received relatively little attention. We present mid-IR spectra of two PANHs, quinoline (C9H7N), and phenanthridine (C13H9N) isolated in solid argon and frozen in solid H2O at 12 K, conditions yielding data directly comparable to astronomical observations. In contrast to simple PAHs, that do not interact strongly with solid H2O, the nitrogen atoms in PANHs are potentially capable of hydrogen bonding with H2O. Whereas the IR spectrum of phenanthridine in H2O is similar to that of the same compound isolated in an argon matrix, quinoline absorptions shift up to 16 cm(sup -1) (0.072 mm) between argon and H2O. Thus, astronomers will not always be able to rely on IR band positions of matrix isolated PANHs to correctly interpret the absorptions of PANHs frozen in H2O ice grains. Furthermore, our data suggest that relative band areas also vary, so determining column densities to better than a factor of 3 will require knowledge of the matrix in which the PANH is embedded and laboratory studies of relevant samples.

  14. Electronic and oscillation absorption spectra of blood plamsa at surgical diseases of thyroid gland

    Science.gov (United States)

    Guminetskiy, S. G.; Motrich, A. V.; Poliansky, I. Y.; Hyrla, Ya. V.

    2012-01-01

    The results of investigating the absorption spectra of blood plasma in the visible and infrared parts of spectra obtained using the techniques of spherical photometer and spectrophotometric complex "Specord IR75" are presented. The possibility of using these spectra for diagnoses the cases of diffuse toxic goiter and nodular goiter and control of treatment process in postsurgical period in the cases of thyroid gland surgery is estimated.

  15. Trends of light particle spectra observed in nucleus-nucleus collisions

    International Nuclear Information System (INIS)

    Awes, T.C.; Poggi, G.; Saini, S.; Gelbke, C.K.; Legrain, R.; Westfall, G.D.

    1981-01-01

    The emission of energetic light particles (p,d,t) has been studied for 16 O induced reactions on Al, Zr and Au targets at the incident energies of 140, 215 and 310 MeV. The light-particle energy spectra have been analyzed in terms of a moving thermal source. The apparent temperatures exhibit a systematic variation as a function of the incident energy per nucleon above the Coulomb barrier. The observed trend can be extrapolated in a smooth fashion to temperatures obtained in relativistic heavy-ion collisions. (orig.)

  16. Results of the speleological exploration on Pešter plateau

    Directory of Open Access Journals (Sweden)

    Nešić Dragan

    2015-01-01

    Full Text Available During the period 2006-2008, basic speleological research was done on Pešter Plateau in Southwestern Serbia. On that occasion, 40 caves were surveyed, 11 of which were measured in detail. Registered caves were grouped on the basis of landscape characteristics and morphogenetic relations. Based on the location and general characteristics of the Pešter karst, it is considered that the objects near Boljare and in the ponor (sinking area of Boroštica are connected to the drainage system of the Pećina nad Vražjim firovima (Vražiji firovi Cave. In morphological terms, the cave Bezdan Kaćunova ravan (Kaćunova Cave near Boljare with its imposing hall is the most important object on Pešter Plateau for the time being. Realized research on Pešter Plateau has the character of basic or initial speleological research, which should be continued in order to solve different problems of karst in this area.

  17. Improvement of barrier properties of rotomolded PE containers with nanoclay

    Energy Technology Data Exchange (ETDEWEB)

    Jamshidi, Shadi; Sundararaj, Uttandaraman, E-mail: u.sundararaj@ucalgary.ca [Department of Chemical and Petroleum Engineering, University of Calgary, Calgary, Alberta, T2N 1N4 (Canada)

    2015-05-22

    Polyethylene (PE) is widely used to make bulk containers in rotational molding process. The challenge in this study is to improve permeation resistance of PE to hydrocarbon solvents and gases. Adding organomodified clay improves the thermal, barrier and mechanical properties of PE. In fact, clay layers create a tortuous path against the permeant, yielding better barrier properties. Due to the non-polar hydrophobic nature of PE and polar hydrophilic structure of clay minerals, the compatibilizer plays a crucial role to enhance the dispersion level of clay in the matrix. In this study High Density Polyethylene (HDPE) and Linear Low Density Polyethylene (LLDPE) layered silicate nanocomposite were melt-compounded with two concentrations of organomodified clay (2 and 4 wt. %). The interaction between nanoclay, compatibilizer and rotomolding grade of PE were examined by using X-ray diffraction, transmission electron microscopy (TEM) and rheology test. Rheology was used to determine the performance of our material at low shear processing condition.

  18. Synthesis and Fluorescence Spectra of Triazolylcoumarin Fluorescent Dyes

    Institute of Scientific and Technical Information of China (English)

    PENG Xian-fu; LI Hong-qi

    2009-01-01

    Much attention is devoted to fluorescent dyes especially those with potential in versatile applications. Reactions under "click" conditions between nonfluorescent 3 - azidocoumarins and terminal alkynes produced 3 -(1, 2, 3- triazol- 1 - yl)cournarins, a novel type of fluorescent dyes with intense fluorescence. The structures of the new coumarins were characterized by 1H NMR, MS, and IR spectra. Fluorescence spectra measurement demonstrated excellent fluorescence performance of the triazolylcoumarins and this click reaction is a promising candidate for bioconjugation and bioimaging applications since both azide and alkynes are quite inert to biological systems.

  19. Effect of the addition of lithium carbonate on the properties of low density polyethylene

    International Nuclear Information System (INIS)

    Hoshimura, Yoshikazu; Yamamoto, Shigeru

    1992-01-01

    For improvement of the properties of polyethylene (PE), γ-ray was irradiated to the lithium carbonate added PE. An increase in the numbers of OH and C=C bonds was observed from FT-IR measurements. The melting temperature (or the vanishing temperature of crystallinity by X-ray diffraction) of the lithium carbonate added PE after γ-ray irradiation (10 6 Gy) was 20degC higher than that of the PE's with no additives and with quartz added PE. The lamellae of lithium carbonate added PE were not observed in the scanning electron micrographs. This vanishing of lamellae of the lithium carbonate added PE was also suggested by the extinction of the maltese cross with a polarizing microscope. (author)

  20. Application of FT-IR spectroscopy on breast cancer serum analysis

    Science.gov (United States)

    Elmi, Fatemeh; Movaghar, Afshin Fayyaz; Elmi, Maryam Mitra; Alinezhad, Heshmatollah; Nikbakhsh, Novin

    2017-12-01

    Breast cancer is regarded as the most malignant tumor among women throughout the world. Therefore, early detection and proper diagnostic methods have been known to help save women's lives. Fourier Transform Infrared (FT-IR) spectroscopy, coupled with PCA-LDA analysis, is a new technique to investigate the characteristics of serum in breast cancer. In this study, 43 breast cancer and 43 healthy serum samples were collected, and the FT-IR spectra were recorded for each one. Then, PCA analysis and linear discriminant analysis (LDA) were used to analyze the spectral data. The results showed that there were differences between the spectra of the two groups. Discriminating wavenumbers were associated with several spectral differences over the 950-1200 cm- 1(sugar), 1190-1350 cm- 1 (collagen), 1475-1710 cm- 1 (protein), 1710-1760 cm- 1 (ester), 2800-3000 cm- 1 (stretching motions of -CH2 & -CH3), and 3090-3700 cm- 1 (NH stretching) regions. PCA-LDA performance on serum IR could recognize changes between the control and the breast cancer cases. The diagnostic accuracy, sensitivity, and specificity of PCA-LDA analysis for 3000-3600 cm- 1 (NH stretching) were found to be 83%, 84%, 74% for the control and 80%, 76%, 72% for the breast cancer cases, respectively. The results showed that the major spectral differences between the two groups were related to the differences in protein conformation in serum samples. It can be concluded that FT-IR spectroscopy, together with multivariate data analysis, is able to discriminate between breast cancer and healthy serum samples.

  1. Long-term MST radar observations of vertical wave number spectra of gravity waves in the tropical troposphere over Gadanki (13.5° N, 79.2° E: comparison with model spectra

    Directory of Open Access Journals (Sweden)

    S. Vijaya Bhaskara Rao

    2008-06-01

    Full Text Available The potential utility of Mesosphere-Stratosphere-Troposphere (MST radar measurements of zonal, meridional and vertical winds for divulging the gravity wave vertical wave number spectra is discussed. The data collected during the years 1995–2004 are used to obtain the mean vertical wave number spectra of gravity wave kinetic energy in the tropical troposphere over Gadanki (13.5° N, 79.2° E. First, the climatology of 3-dimensional wind components is developed using ten years of radar observations, for the first time, over this latitude. This climatology brought out the salient features of background tropospheric winds over Gadanki. Further, using the second order polynomial fit as background, the day-to-day wind anomalies are estimated. These wind anomalies in the 4–14 km height regions are used to estimate the profiles of zonal, meridional and vertical kinetic energy per unit mass, which are then used to estimate the height profile of total kinetic energy. Finally, the height profiles of total kinetic energy are subjected to Fourier analysis to obtain the monthly mean vertical wave number spectra of gravity wave kinetic energy. The monthly mean vertical wave number spectra are then compared with a saturation spectrum predicted by gravity wave saturation theory. A slope of 5/3 is used for the model gravity wave spectrum estimation. In general, the agreement is good during all the months. However, it is noticed that the model spectrum overestimates the PSD at lower vertical wave numbers and underestimates it at higher vertical wave numbers, which is consistently observed during all the months. The observed discrepancies are attributed to the differences in the slopes of theoretical and observed gravity wave spectra. The slopes of the observed vertical wave number spectra are estimated and compared with the model spectrum slope, which are in good agreement. The estimated slopes of the observed monthly vertical wave number spectra are in the

  2. Cryogenic readout for multiple VUV4 Multi-Pixel Photon Counters in liquid xenon

    Science.gov (United States)

    Di Giovanni, A.

    2018-03-01

    This work concerned the preliminary tests and characterization of a cryogenic preamplifier board for an array made of 16 S13370-3050CN (VUV4 family) Multi-Pixel Photon Counters manufactured by Hamamatsu and operated at liquid xenon temperature. The proposed prototype is based on the use of the Analog Devices AD8011 current feedback operational amplifier. The detector allows for single photon detection, making this device a promising choice for the future generation of neutrino and dark matter detectors based on liquid xenon targets.

  3. Separation of VUV/UV photons and reactive particles in the effluent of a He/O{sub 2} atmospheric pressure plasma jet

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, S; Benedikt, J [Coupled plasma-solid state systems, Fakultaet fuer Physik und Astronomie, Ruhr-Universitaet Bochum, Universitaetsstr. 150, 44780 Bochum (Germany); Lackmann, J-W; Narberhaus, F; Bandow, J E [Mikrobiologie, Fakultaet fuer Biologie, Ruhr-Universitaet Bochum, Universitaetsstr. 150, 44780 Bochum (Germany); Denis, B [Institute for Electrical Engineering and Plasma Technology, Ruhr-Universitaet Bochum, Universitaetsstr. 150, 44780 Bochum (Germany)

    2011-07-27

    Cold atmospheric pressure plasmas can be used for treatment of living tissues or for inactivation of bacteria or biological macromolecules. The treatment is usually characterized by a combined effect of UV and VUV radiation, reactive species and ions. This combination is usually beneficial for the effectiveness of the treatment but it makes the study of fundamental interaction mechanisms very difficult. Here we report on an effective separation of VUV/UV photons and heavy reactive species in the effluent of a microscale atmospheric pressure plasma jet ({mu}-APPJ). The separation is realized by an additional flow of helium gas under well-defined flow conditions, which deflects heavy particles in the effluent without affecting the VUV and UV photons. Both components of the effluent, the photons and the reactive species, can be used separately or in combination for sample treatment. The results of treatment of a model plasma polymer film and vegetative Bacillus subtilis and Escherichia coli cells are shown and discussed. A simple model of the He gas flow and reaction kinetics of oxygen atoms in the gas phase and at the surface is used to provide a better understanding of the processes in the plasma effluent. The new jet modification, called X-Jet for its appearance, will simplify the investigation of interaction mechanisms of atmospheric pressure plasmas with biological samples.

  4. The New P.E.

    Science.gov (United States)

    Vandertie, Joan; Corner, Amy B.; Corner, Kevin J.

    2012-01-01

    Marana Middle School in Tucson, Ariz., scrapped its traditional P.E. program that emphasized team sports and shifted to a program that focuses on lifetime fitness, student choice in activities, and nutrition and health education. The program also includes student leadership development and informal community service. As a result, Marana students…

  5. Origin of the turbulent spectra in the high-altitude cusp: Cluster spacecraft observations

    Directory of Open Access Journals (Sweden)

    K. Nykyri

    2006-05-01

    Full Text Available High-resolution magnetic field data from Cluster Flux Gate Magnetometer (FGM and the Spatio-Temporal Analysis of Field Fluctuations (STAFF instruments are used to study turbulent magnetic field fluctuations during the high-altitude cusp crossing on 17 March 2001. Despite the quiet solar wind conditions, the cusp was filled with magnetic field turbulence whose power correlates with the field-aligned ion plasma flux. The magnetic field wave spectra shows power law behavior with both double and single slopes with break in the spectra usually occurring in the vicinity of the local ion cyclotron frequency. Strong peaks in the wave power close to local ion cyclotron frequency were sometimes observed, with secondary peaks at higher harmonics indicative of resonant processes between protons and the waves. We show that the observed spectral break point may be caused partly by damping of obliquely propagating kinetic Alfvén (KAW waves and partly by cyclotron damping of ion cyclotron waves.

  6. Understanding the interface between silicon-based materials and water: Molecular-dynamics exploration of infrared spectra

    Directory of Open Access Journals (Sweden)

    José A. Martinez-Gonzalez

    2017-11-01

    Full Text Available Molecular-dynamics simulations for silicon, hydrogen- and hydroxyl-terminated silicon in contact with liquid water, at 220 and 300 K, display water-density ‘ordering’ along the laboratory z-axis, emphasising the hydrophobicity of the different systems and the position of this first adsorbed layer. Density of states (DOS of the oxygen and proton velocity correlation functions (VACFs and infrared (IR spectra of the first monolayer of adsorbed water, calculated via Fourier transformation, indicate similarities to more confined, ice-like dynamical behaviour (redolent of ice. It was observed that good qualitative agreement is obtained between the DOS for this first layer in all systems. The DOS for the lower-frequency zone indicates that for the interface studied (i.e., the first layer near the surface, the water molecules try to organise in a similar form, and that this form is intermediate between liquid water and ice. For IR spectra, scrutiny of the position of the highest-intensity peaks for the stretching and bending bands indicate that such water molecules in the first solvating layer are organised in an intermediate fashion between ice and liquid water.

  7. The use of old and recent DSM definitions of premature ejaculation in observational studies: a contribution to the present debate for a new classification of PE in the DSM-V.

    Science.gov (United States)

    Waldinger, Marcel D; Schweitzer, Dave H

    2008-05-01

    The DSM-III definition of premature ejaculation (PE) contains the criterion "control" but not that of "ejaculation time." In contrast, the Diagnostic and Statistical Manual of Mental Disorders (4th edition, Text Revision) (DSM-IV-TR) contains the criterion "short ejaculation time," while it lacks "control." To review the adequacy and consequent use of all criteria of the DSM-IV-TR definition in previously published PE Internet surveys. Reviewing all published cohort studies on PE from 2004 to 2007. MEDLINE and EMBASE computer bibliographies were used. Definitions of DSM-III, DSM-IV-TR, and International Classification of Diseases. Five papers, of which three are original studies, reported inclusion of men with PE according to DSM-IV-TR definition but omitted to apply the required "short ejaculation time" criterion. These studies, which have defined PE according to subjective criteria such as control, actually referred to the DSM-III definition. Using DSM-III-like definitions in three different studies revealed a highly variable prevalence of PE (32.5%, 27.6%, and 13.0%). In contrast, based on studies using a 1-minute cutoff point, being the time that is required to call ejaculation time "short" or using the criterion "persistent occurrence," PE revealed to be far less prevalent (5-6%). Unacceptable discrepancies of PE definitions according to DSM-III (abandoned but still used) and DSM-IV-TR argue strongly in favor of a multidimensional new classification of PE for the DSM-V.

  8. Dimensões irônicas em Ricardo III, de Shakespeare

    Directory of Open Access Journals (Sweden)

    Pedro Piccoli Garcia

    2017-12-01

    Full Text Available Analisa-se, no artigo, as diferentes formas com que a ironia se efetiva em um texto literário. Parte-se do pressuposto de que a ironia configura, ao mesmo tempo, uma figura de linguagem, como uma sentença que anula a si mesma na medida em que orienta o leitor a rejeitar seu significado literal; e uma visão de mundo, na medida em que implica uma postura de negação de uma realidade. À luz dos preceitos de D.C. Muecke e Søren Kierkegaard, busca-se identificar as dimensões irônicas da peça Ricardo III, de William Shakespeare, e refletir acerca delas.

  9. Gaz Phase IR and UV Spectroscopy of Neutral Contact Ion Pairs

    Science.gov (United States)

    Habka, Sana; Brenner, Valerie; Mons, Michel; Gloaguen, Eric

    2016-06-01

    Cations and anions, in solution, tend to pair up forming ion pairs. They play a crucial role in many fundamental processes in ion-concentrated solutions and living organisms. Despite their importance and vast applications in physics, chemistry and biochemistry, they remain difficult to characterize namely because of the coexistence of several types of pairing in solution. However, an interesting alternative consists in applying highly selective gas phase spectroscopy which can offer new insights on these neutral ion pairs. Our study consists in characterizing contact ion pairs (CIPs) in isolated model systems (M+, Ph-(CH2)n-COO- with M=Li, Na, K, Rb, Cs, and n=1-3), to determine their spectral signatures and compare them to ion pairs in solution. We have used laser desorption to vaporize a solid tablet containing the desired salt. Structural information for each system was obtained by mass-selective, UV and IR laser spectroscopy combined with high level quantum chemistry calculations1. Evidence of the presence of neutral CIPs was found by scanning the π-π* transition of the phenyl ring using resonant two-photon ionization (R2PI). Then, conformational selective IR/UV double resonance spectra were recorded in the CO2- stretch region for each conformation detected. The good agreement between theoretical data obtained at the BSSE-corrected-fullCCSD(T)/dhf-TZVPP//B97-D3/dhf-TZVPP level and experimental IR spectra led us to assign the 3D structure for each ion pair formed. Spectral signatures of (M+, Ph-CH2-COO-) pairs, were assigned to a bidentate CIPs between the alkali cation and the carboxylate group. In the case of (Li+, Ph-(CH2)3-COO-) pairs, the presence of a flexible side chain promotes a cation-π interaction leading to a tridentate O-O-π structure with its unique IR and UV signatures. IR spectra obtained on isolated CIPs were found very much alike the ones published on lithium and sodium acetate in solution2. However, in the case of sodium acetate, solution

  10. Aplicación de las espectroscopias IR/ATR y Raman al estudio de la superficie de vidrios sometidos a molturación

    Directory of Open Access Journals (Sweden)

    Pérez-Villar, S.

    2008-04-01

    Full Text Available The grinding process of vítreous silica and a conventional glass has been studied by means of Raman and IR/ATR spectroscopies. By using the obtained spectra, the positions and areas of the different bands have been calculated. The Raman spectra have been analysed using the Polymerisation Index (PI that indicates the depolymerization degree achieved on the particle surface after grinding. On the other hand, the IR/ATR spectra have been used to follow the positions of the symmetric and antisymmetric Si-O-Si bands. It has been observed that both techniques give similar results. These indicate that the depolymerisation degree increases with the grinding process. This depolymerisation is due to the broke of Si-O-Si bonds.

    El proceso de molienda de sílice vítrea y un vidrio convencional se ha estudiado mediante espectroscopias IR/ATR y Raman. A partir de los espectros obtenidos para diferentes tamaños de partícula se calcularon tanto las posiciones como las áreas de las bandas que aparecían en cada espectro. Utilizando los espectros Raman se ha hecho uso del denominado Índice de Polimerización (IP el cual es indicativo del grado de despolimerización producido en la superficie de las partículas tras el proceso de molienda. Por otro lado, mediante los espectros IR/ATR y analizando las posiciones de las bandas de tensión simétrica y asimétrica de los enlaces Si-O-Si se ha podido seguir el citado proceso de molturación. Se ha observado, mediante ambas técnicas, como la superficie de las partículas se despolimeriza al disminuir el tamaño de partícula. Esta despolimerización es debida a la rotura de los enlaces Si-O-Si.

  11. ELEMENTAL ABUNDANCES IN THE EJECTA OF OLD CLASSICAL NOVAE FROM LATE-EPOCH SPITZER SPECTRA

    International Nuclear Information System (INIS)

    Helton, L. Andrew; Vacca, William D.; Gehrz, Robert D.; Woodward, Charles E.; Shenoy, Dinesh P.; Wagner, R. Mark; Evans, Aneurin; Krautter, Joachim; Schwarz, Greg J.; Starrfield, Sumner

    2012-01-01

    We present Spitzer Space Telescope mid-infrared IRS spectra, supplemented by ground-based optical observations, of the classical novae V1974 Cyg, V382 Vel, and V1494 Aql more than 11, 8, and 4 years after outburst, respectively. The spectra are dominated by forbidden emission from neon and oxygen, though in some cases, there are weak signatures of magnesium, sulfur, and argon. We investigate the geometry and distribution of the late time ejecta by examination of the emission line profiles. Using nebular analysis in the low-density regime, we estimate lower limits on the abundances in these novae. In V1974 Cyg and V382 Vel, our observations confirm the abundance estimates presented by other authors and support the claims that these eruptions occurred on ONe white dwarfs (WDs). We report the first detection of neon emission in V1494 Aql and show that the system most likely contains a CO WD.

  12. ELEMENTAL ABUNDANCES IN THE EJECTA OF OLD CLASSICAL NOVAE FROM LATE-EPOCH SPITZER SPECTRA

    Energy Technology Data Exchange (ETDEWEB)

    Helton, L. Andrew; Vacca, William D. [SOFIA Science Center, USRA, NASA Ames Research Center, M.S. N232-11, Moffett Field, CA 94035 (United States); Gehrz, Robert D.; Woodward, Charles E.; Shenoy, Dinesh P. [Minnesota Institute for Astrophysics, School of Physics and Astronomy, 116 Church Street S.E., University of Minnesota, Minneapolis, MN 55455 (United States); Wagner, R. Mark [Department of Astronomy, The Ohio State University, 140 West 18th Avenue, Columbus, OH 43210 (United States); Evans, Aneurin [Astrophysics Group, Keele University, Keele, Staffordshire ST5 5BG (United Kingdom); Krautter, Joachim [Landessternwarte-Zentrum fuer Astronomie der Universitaet, Koenigstuhl, D-69117 Heidelberg (Germany); Schwarz, Greg J. [American Astronomical Society, 2000 Florida Avenue, NW, Suite 400, Washington, DC 20009 (United States); Starrfield, Sumner, E-mail: ahelton@sofia.usra.edu [School of Earth and Space Exploration, Arizona State University, P.O. Box 871404, Tempe, AZ 85287 (United States)

    2012-08-10

    We present Spitzer Space Telescope mid-infrared IRS spectra, supplemented by ground-based optical observations, of the classical novae V1974 Cyg, V382 Vel, and V1494 Aql more than 11, 8, and 4 years after outburst, respectively. The spectra are dominated by forbidden emission from neon and oxygen, though in some cases, there are weak signatures of magnesium, sulfur, and argon. We investigate the geometry and distribution of the late time ejecta by examination of the emission line profiles. Using nebular analysis in the low-density regime, we estimate lower limits on the abundances in these novae. In V1974 Cyg and V382 Vel, our observations confirm the abundance estimates presented by other authors and support the claims that these eruptions occurred on ONe white dwarfs (WDs). We report the first detection of neon emission in V1494 Aql and show that the system most likely contains a CO WD.

  13. Discovery of z ~ 8 Galaxies in the Hubble Ultra Deep Field from Ultra-Deep WFC3/IR Observations

    Science.gov (United States)

    Bouwens, R. J.; Illingworth, G. D.; Oesch, P. A.; Stiavelli, M.; van Dokkum, P.; Trenti, M.; Magee, D.; Labbé, I.; Franx, M.; Carollo, C. M.; Gonzalez, V.

    2010-02-01

    We utilize the newly acquired, ultra-deep WFC3/IR observations over the Hubble Ultra Deep Field (HUDF) to search for star-forming galaxies at z ~ 8-8.5, only 600 million years from recombination, using a Y 105-dropout selection. The new 4.7 arcmin2 WFC3/IR observations reach to ~28.8 AB mag (5σ) in the Y 105 J 125 H 160 bands. These remarkable data reach ~1.5 AB mag deeper than the previous data over the HUDF, and now are an excellent match to the HUDF optical ACS data. For our search criteria, we use a two-color Lyman break selection technique to identify z ~ 8-8.5Y 105-dropouts. We find five likely z ~ 8-8.5 candidates. The sources have H 160-band magnitudes of ~28.3 AB mag and very blue UV-continuum slopes, with a median estimated β of lsim-2.5 (where f λ vprop λβ). This suggests that z ~ 8 galaxies are not only essentially dust free but also may have very young ages or low metallicities. The observed number of Y 105-dropout candidates is smaller than the 20 ± 6 sources expected assuming no evolution from z ~ 6, but is consistent with the five expected extrapolating the Bouwens et al. luminosity function (LF) results to z ~ 8. These results provide evidence that the evolution in the LF seen from z ~ 7 to z ~ 3 continues to z ~ 8. The remarkable improvement in the sensitivity of WFC3/IR has enabled Hubble Space Telescope to cross a threshold, revealing star-forming galaxies at z~ 8-9. Based on observations made with the NASA/ESA Hubble Space Telescope, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 5-26555. These observations are associated with programs 11563, 9797.

  14. Intraocular Ossification in the GSP/pe Chicken With Imperfect Albinism.

    Science.gov (United States)

    Shibuya, K; Kinoshita, K; Mizutani, M; Oshima, A; Yamashita, R; Matsuda, Y

    2015-07-01

    The eyes of 2 male and 2 female GSP/pe chickens, the imperfect albino strain, were investigated at 52 weeks of age. Aged chickens of the GSP/pe colony became blind with bilateral ocular enlargement and opaque lenses. Affected eyes (bilateral in 2 males and unilateral in 2 females) were hard and difficult to section; histologic specimens were processed after decalcification. A large portion of the posterior chamber was occupied by cancellous bone containing fibrous and cartilaginous foci. Osseous tissues developed adjacent to the choroid, and no retinal pigment epithelium (RPE) was detected between osseous tissues and the choroid. Small segments of degenerate neuronal retina were scattered in the osseous tissue. The irises and ciliary bodies were deformed by osseous tissue, and the lenses had severe cataracts. These observations suggest that the intraocular osseous tissue may be derived from RPE in the hereditary incomplete-albino strain of chickens. © The Author(s) 2014.

  15. Vacuum ultraviolet photochemistry of polymers

    International Nuclear Information System (INIS)

    Skurat, Vladimir

    2003-01-01

    The interaction of vacuum UV radiation (wavelength range from 1 to 200 nm) with polymers is interesting for fundamental and applied sciences. This interest is stimulated by various reasons: - Wide applications of polymeric materials in semiconductor technology, where they are used as photoresist materials in combination with VUV light sources (lasers, excimer lamps, synchrotron radiation and others). - Polymers are widely used as spacecraft materials in the last 20 years. On near-Earth orbits, the polymeric materials of spacecraft surfaces are destroyed by solar radiation. - VUV radiation is one of the components of gas discharge plasmas, which are used for treatment of polymer, with the aim of modifying their surface properties. The main features of interaction of VUV radiation with polymers are discussed. The spectra of intrinsic absorption of saturated polymers (polyethylene, polypropylene, polytetrafluoroethylene and others) are situated mainly in the VUV region. The photochemistry of polymers in the VUV region is very different from their photochemistry at wavelengths longer than 200 nm, where the absorption spectra belong to impurities and polymer defects. The polymer photochemistry in the VUV region is wavelength-dependent. At wavelengths longer than about 140 nm, the main role is played by transformations of primary-formed singlet excited molecules. At shorter wavelengths the role of photoionization increases progressively and the main features of VUV photolysis become similar to the picture of radiolysis, with significant contributions of charge pairs and triplet excited molecules. Very important features of VUV light absorption in polymers are high absorption coefficients. Because of this, the surface layers absorb large doses of energy. This leads to very profound transformation of material on the polymer surface. In particular for polymers which are considered destroyed by radiation (for example, perfluoropolymers), this leads to VUV-induced erosion

  16. Production and detection of axion-like particles at the VUV-FEL. Letter of intent

    International Nuclear Information System (INIS)

    Koetz, U.; Ringwald, A.; Tschentscher, T.

    2006-06-01

    Recently, the PVLAS collaboration has reported evidence for an anomalously large rotation of the polarization of light generated in vacuum in the presence of a transverse magnetic field. This may be explained through the production of a new light spin-zero particle coupled to two photons. In this Letter of Intent, we propose to test this hypothesis by setting up a photon regeneration experiment which exploits the photon beam of the Vacuum-UltraViolet Free-Electron Laser VUV-FEL, sent along the transverse magnetic field of a linear arrangement of dipole magnets of size B L ∼ 30 Tm. The high photon energies available at the VUV-FEL increase substantially the expected photon regeneration rate in the mass range implied by the PVLAS anomaly, in comparison to the rate expected at visible lasers of similar power. We find that the particle interpretation of the PVLAS result can be tested within a short running period. The pseudoscalar vs. scalar nature can be determined by varying the direction of the magnetic field with respect to the laser polarization. The mass of the particle can be measured by running at different photon energies. The proposed experiment offers a window of opportunity for a firm establishment or exclusion of the particle interpretation of the PVLAS anomaly before other experiments can compete. (Orig.)

  17. Deposition and characterization of IrOx nanofoils on carbon nanotube templates by reactive magnetron sputtering

    International Nuclear Information System (INIS)

    Chen, Yi-Min; Cai, Jhen-Hong; Huang, Ying-Sheng; Lee, Kuei-Yi; Tsai, Dah-Shyang; Tiong, Kwong-Kau

    2012-01-01

    Large surface area IrO x nanofoils (IrO x NF) were deposited on multi-wall carbon nanotube (MWCNT) templates, forming IrO x /MWCNT nanocomposites, by reactive radio frequency magnetron sputtering using Ir metal target. The structural and spectroscopic properties of IrO x NF were characterized. The micrographs of field emission scanning electron microscopy showed the formation of foil-like structure for the as-deposited samples. Transmission electron microscopy analysis revealed the contiguous presence of glassy iridium oxide, iridium metal, and iridium dioxide nanocrystals in the foil. X-ray photoelectron spectroscopy analysis provided the information of the oxidation states and the stoichiometry of IrO x NF. Raman spectra revealed the amorphous-like phase of the as-deposited IrO x NF. The nanofoil structure provided ultra-high surface area for electrical charge storage which made the IrO x /MWCNT nanocomposites as an attractive candidate for the supercapacitor applications.

  18. Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine

    Science.gov (United States)

    Srivastava, Santosh K.; Singh, Vipin B.

    2013-11-01

    Vibrational spectra and molecular structure of anhydrous caffeine have been systematically investigated by second order Moller-Plesset (MP2) perturbation theory and density functional theory (DFT) calculations. Vibrational assignments have been made and many previous ambiguous assignments in IR and Raman spectra are amended. The calculated DFT frequencies and intensities at B3LYP/6-311++G(2d,2p) level, were found to be in better agreement with the experimental values. It was found that DFT with B3LYP functional predicts harmonic vibrational wave numbers more close to experimentally observed value when it was performed on MP2 optimized geometry rather than DFT geometry. The calculated TD-DFT vertical excitation electronic energies of the valence excited states of anhydrous caffeine are found to be in consonance to the experimental absorption peaks.

  19. Study of wide band-gap crystal LiCaAlF6 by IR-reflection spectroscopy and ab initio calculations

    International Nuclear Information System (INIS)

    Novikova, N.N.; Klimin, S.A.; Mavrin, B.N.

    2017-01-01

    Polarized IR-reflection spectra and results of ab initio calculations of vibrational and electronic properties of LiCaAlF6 single crystal are presented. It is shown that the crystal band gap is direct. Experimental and theoretical parameters are obtained for dipole-active and all phonons, respectively, including silent modes. Experimental IR-reflection and Raman spectra are well described in the frame of results obtained by ab initio calculations. The peculiarities are discussed concerning the structure of electronic bands, the interatomic interactions, the character of lattice vibrations, and the phonon dispersion.

  20. Smilkininio apatinio žandikaulio sąnario funkcijos sutrikimai ir jų ryšys su viršutiniu kryžminiu sindromu

    OpenAIRE

    Krasauskytė, Dovilė

    2013-01-01

    Darbo objektas: Smilkininio apatinio žandikaulio sąnario funkcijos sutrikimai ir jų ryšys su viršutiniu kryžminiu sindromu. Darbo tikslas: Nustatyti ar moterų smilkininio apatinio žandikaulio sąnario funkcijos sutrikimai susiję su viršutiniu kryžminiu sindromu. Darbo uždaviniai: 1. Nustatyti tiriamųjų smilkininio apatinio žandikaulio sąnario judesio amplitudę, traškesį, skausmą ir apatinio žandikaulio nukrypimą esant viršutiniam kryžminiam sindromui. 2. Nustatyti tiriamųjų pečių ...