WorldWideScience

Sample records for experimental spectroscopic analysis

  1. Spectroscopic Analysis of Neurotransmitters: A Theoretical and Experimental Raman Study

    Science.gov (United States)

    Alonzo, Matthew

    Surface-enhanced Raman spectroscopy (SERS) was applied to investigate the feasibility in the detection and monitoring of the dopamine (DA) neurotransmitter adsorbed onto silver nanoparticles (Ag NPs) at 10-11 molar, a concentration far below physiological levels. In addition, density functional theory (DFT) calculations were obtained with the Gaussian-09 analytical suite software to generate the theoretical molecular configuration of DA in its neutral, cationic, anionic, and dopaminequinone states for the conversion of computer-simulated Raman spectra. Comparison of theoretical and experimental results show good agreement and imply the presence of dopamine in all of its molecular forms in the experimental setting. The dominant dopamine Raman bands at 750 cm-1 and 795 cm-1 suggest the adsorption of dopaminequinone onto the silver nanoparticle surface. The results of this experiment give good insight into the applicability of using Raman spectroscopy for the biodetection of neurotransmitters.

  2. Spectroscopic and vibrational analysis of the methoxypsoralen system: A comparative experimental and theoretical study

    Science.gov (United States)

    Liu, Y.; Yuan, H.; Vo-Dinh, T.

    2013-03-01

    Raman spectra measurements and density functional theory (DFT) calculations were performed to investigate three psoralens: 5-amino-8-methoxypsoralen (5-A-8-MOP), 5-methoxypsoralen (5-MOP) and 8-methoxypsoralen (8-MOP) with the aim of differentiating these similar bioactive molecules. The Raman spectra were recorded in the region 300-3500 cm-1. All three psoralens were found to have similar Raman spectrum in the region 1500-1650 cm-1. 5-A-8-MOP can be easily differentiated from 5-MOP or 8-MOP based on the Raman spectrum. The Raman spectrum differences at 651 and 795 cm-1 can be used to identify 5-MOP from 8-MOP. The theoretically computed vibrational frequencies and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-311++G(d,p) basis set were found to yield results that are very comparable to experimental Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program.

  3. Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

    Directory of Open Access Journals (Sweden)

    Jorge Lopez-Cruz

    2013-02-01

    Full Text Available A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyrylpyridine, trans-2-[3-methyl-(m-cyanostyryl]pyridine and trans-4-(m-cyanostyrylpyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT and the Gauge-Including Atomic Orbital (GIAO methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl- substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds.

  4. Spectroscopic analysis of optoelectronic semiconductors

    CERN Document Server

    Jimenez, Juan

    2016-01-01

    This book deals with standard spectroscopic techniques which can be used to analyze semiconductor samples or devices, in both, bulk, micrometer and submicrometer scale. The book aims helping experimental physicists and engineers to choose the right analytical spectroscopic technique in order to get specific information about their specific demands. For this purpose, the techniques including technical details such as apparatus and probed sample region are described. More important, also the expected outcome from experiments is provided. This involves also the link to theory, that is not subject of this book, and the link to current experimental results in the literature which are presented in a review-like style. Many special spectroscopic techniques are introduced and their relationship to the standard techniques is revealed. Thus the book works also as a type of guide or reference book for people researching in optical spectroscopy of semiconductors.

  5. Spectroscopic Chemical Analysis Methods and Apparatus

    Science.gov (United States)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor); Bhartia, Rohit (Inventor); Lane, Arthur L. (Inventor)

    2018-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.

  6. Emission spectroscopic 15N analysis 1985

    International Nuclear Information System (INIS)

    Meier, G.

    1986-01-01

    The state of the art of emission spectroscopic 15 N analysis is demonstrated taking the NOI-6e 15 N analyzer as an example. The analyzer is equipped with a microcomputer to ensure a high operational comfort, computer control, and both data acquisition and data processing. In small amounts of nitrogen-containing substances (10 to 50 μg N 2 ) the 15 N abundance can be very quickly determined in standard discharge tubes or in aqueous ammonium salt solutions with a standard deviation less than 0.6 percent

  7. Spectroscopic investigation on structure (monomer and dimer), molecular characteristics and comparative study on vibrational analysis of picolinic and isonicotinic acids using experimental and theoretical (DFT & IVP) methods

    Science.gov (United States)

    Ramesh, Gaddam; Reddy, Byru Venkatram

    2018-05-01

    ) analysis. The 13C and 1H NMR chemical shifts of the molecules are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. UV-visible (UV-Vis) spectra of the compounds are also recorded in the region 200-400 nm. Thermodynamic parameters and rotational constants are also determined and found that they are comparable with experimental literature values for these molecules.

  8. Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

    Science.gov (United States)

    Sinha, Leena; Karabacak, Mehmet; Narayan, V.; Cinar, Mehmet; Prasad, Onkar

    2013-05-01

    Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated.

  9. Micron scale spectroscopic analysis of materials

    International Nuclear Information System (INIS)

    James, David; Finlayson, Trevor; Prawer, Steven

    1991-01-01

    The goal of this proposal is the establishment of a facility which will enable complete micron scale spectroscopic analysis of any sample which can be imaged in the optical microscope. Current applications include studies of carbon fibres, diamond thin films, ceramics (zirconia and high T c superconductors), semiconductors, wood pulp, wool fibres, mineral inclusions, proteins, plant cells, polymers, fluoride glasses, and optical fibres. The range of interests crosses traditional discipline boundaries and augurs well for a truly interdisciplinary collaboration. Developments in instrumentation such as confocal imaging are planned to achieve sub-micron resolution, and advances in computer software and hardware will enable the aforementioned spectroscopies to be used to map molecular and crystalline phases on the surfaces of materials. Coupled with existing compositional microprobes (e.g. the proton microprobe) the possibilities for the development of new, powerful, hybrid imaging technologies appear to be excellent

  10. Spectroscopic analysis technique for arc-welding process control

    Science.gov (United States)

    Mirapeix, Jesús; Cobo, Adolfo; Conde, Olga; Quintela, María Ángeles; López-Higuera, José-Miguel

    2005-09-01

    The spectroscopic analysis of the light emitted by thermal plasmas has found many applications, from chemical analysis to monitoring and control of industrial processes. Particularly, it has been demonstrated that the analysis of the thermal plasma generated during arc or laser welding can supply information about the process and, thus, about the quality of the weld. In some critical applications (e.g. the aerospace sector), an early, real-time detection of defects in the weld seam (oxidation, porosity, lack of penetration, ...) is highly desirable as it can reduce expensive non-destructive testing (NDT). Among others techniques, full spectroscopic analysis of the plasma emission is known to offer rich information about the process itself, but it is also very demanding in terms of real-time implementations. In this paper, we proposed a technique for the analysis of the plasma emission spectrum that is able to detect, in real-time, changes in the process parameters that could lead to the formation of defects in the weld seam. It is based on the estimation of the electronic temperature of the plasma through the analysis of the emission peaks from multiple atomic species. Unlike traditional techniques, which usually involve peak fitting to Voigt functions using the Levenberg-Marquardt recursive method, we employ the LPO (Linear Phase Operator) sub-pixel algorithm to accurately estimate the central wavelength of the peaks (allowing an automatic identification of each atomic species) and cubic-spline interpolation of the noisy data to obtain the intensity and width of the peaks. Experimental tests on TIG-welding using fiber-optic capture of light and a low-cost CCD-based spectrometer, show that some typical defects can be easily detected and identified with this technique, whose typical processing time for multiple peak analysis is less than 20msec. running in a conventional PC.

  11. Experimental modal analysis

    Energy Technology Data Exchange (ETDEWEB)

    Ibsen, Lars Bo; Liingaard, M.

    2006-12-15

    This technical report concerns the basic theory and principles for experimental modal analysis. The sections within the report are: Output-only modal analysis software, general digital analysis, basics of structural dynamics and modal analysis and system identification. (au)

  12. Laser spectroscopic analysis in atmospheric pollution research

    CSIR Research Space (South Africa)

    Forbes, PBC

    2008-01-01

    Full Text Available stream_source_info ForbesP_2008.pdf.txt stream_content_type text/plain stream_size 3174 Content-Encoding ISO-8859-1 stream_name ForbesP_2008.pdf.txt Content-Type text/plain; charset=ISO-8859-1 Laser spectroscopic... Department and a CSIR National Laser Centre rental pool programme grant-holder, is involved in research into a novel method of monitoring atmospheric PAHs. The rental pool programme gives South African tertiary education institutions access to an array...

  13. Phosphonic drugs: Experimental and theoretical spectroscopic studies of fosfomycin

    Science.gov (United States)

    Chruszcz-Lipska, Katarzyna; Zborowski, Krzysztof K.; Podstawka-Proniewicz, Edyta; Liu, Shaoxuan; Xu, Yizhuang; Proniewicz, Leonard M.

    2011-02-01

    pH and time-dependant changes of fosfomycin molecular structure in an aqueous solution are studied by Raman, NMR, and generalized 2D correlation spectroscopies. Interpretation of the experimental spectra is based on the assumption of formation of different species running on applied physicochemical conditions. Geometries of all possible structures were entirely optimized with the 6-311++G(2df,p) basis set at the B3LYP theoretical level using procedures implemented in the Gaussian '03 set of programs. Harmonic frequency calculations verified the nature of the studied structures and allowed to simulate obtained Raman spectra. The theoretical NMR shielding was calculated using the GIAO method at the same computational level. In addition, in some cases PCM model was used to monitor the influence of water molecules on the NMR spectra. It is shown that in the pH range of 1-2 of fosfomycin aqueous solution oxirane ring is open sequent to nucleophilic attack and forms 1,2-dihydroxyphosphonic acid with small content of its monodeprotonated species. On the other hand, in pH 7 and higher it appears either as 1,2-epoxypropylphosphonic or 1,2-dihydroxyphosphonic dianion depending upon whether hydrolysis took place or not. It is also discussed that Raman marker bands originating from the individual species of fosfomycin can be used to detect and/or to monitor this antibiotic in an aqueous medium (for example urine samples). Hence, depending upon the structure found in urine one can tell about metabolic processes of this antibiotic in the body.

  14. Analysis of transfer reactions: determination of spectroscopic factors

    Energy Technology Data Exchange (ETDEWEB)

    Keeley, N. [CEA Saclay, Dept. d' Astrophysique, de Physique des Particules de Physique Nucleaire et de l' Instrumentation Associee (DSM/DAPNIA/SPhN), 91- Gif sur Yvette (France); The Andrzej So an Institute for Nuclear Studies, Dept. of Nuclear Reactions, Warsaw (Poland)

    2007-07-01

    An overview of the most popular models used for the analysis of direct reaction data is given, concentrating on practical aspects. The 4 following models (in order of increasing sophistication): the distorted wave born approximation (DWBA), the adiabatic model, the coupled channels born approximation, and the coupled reaction channels are briefly described. As a concrete example, the C{sup 12}(d,p)C{sup 13} reaction at an incident deuteron energy of 30 MeV is analysed with progressively more physically sophisticated models. The effect of the choice of the reaction model on the spectroscopic information extracted from the data is investigated and other sources of uncertainty in the derived spectroscopic factors are discussed. We have showed that the choice of the reaction model can significantly influence the nuclear structure information, particularly the spectroscopic factors or amplitudes but occasionally also the spin-parity, that we wish to extract from direct reaction data. We have also demonstrated that the DWBA can fail to give a satisfactory description of transfer data but when the tenets of the theory are fulfilled DWBA can work very well and will yield the same results as most sophisticated models. The use of global rather than fitted optical potentials can also lead to important differences in the extracted spectroscopic factors.

  15. Applications of structural and spectroscopic techniques to the experimental and theoretical study of new luminescent materials

    International Nuclear Information System (INIS)

    Navarro Ahumada, Gustavo Adolfo

    2001-01-01

    This thesis discusses the general problem of the radiation-matter interaction in the case of a family of crystals known as elpasolites, which belong to the spatial group FM3M(O 5 H ). These systems present complications, from a theoretical as well as experimental point of view. The study was carried out in stoichiometric elpasolite type systems, characterized by empirical formulas of the general type Cs2NaLnCl 6 where Ln is a lanthanide of the first series of internal transition with electronic configurations for the trivalent state (Ln +3 ) of the form ∫ 1 → ∫ 13 . An analysis of the atomic spectra for these gaseous phase ions shows a diversity of permitted states, due to relativistic and non relativistic effects. Systems with positive trivalent lanthanide ions of the form Dy 3+ (∫ 9 ), Ho 3+ (∫ 10 ) y Er 3+ (∫ 11 ) have been selected at the level of the stoichiometric elpasolites and are characterized by complex energetic spectra. A careful experimental study of the emission states suggests that the elpasolite of Er 3+ is interesting, and its study is very relevant. The assignments and identifications of the peaks, during absorption as well as during emission, are more precise for the configuration Er 3+ , and careful studies show that fluorescence between terminal states with the rule of selection for the total orbital angular momentum:ΔJ = 6 is observed for this system. A declining cascade that can reasonably explain the unsuspected related spectral intensity, in the order of 10-9, is presented and suggested although a value was predicted for the electric dipolar force of lesser than 4 orders of magnitude what was observed. This problem is discussed and a mechanism is proposed for spectral intensities associated with two emissions characterized by ΔJ = 4 (electric hexadecapole) and ΔJ = 2 (electric cuadrupole). The laboratory tests made, include synthesis by solid state reactions of Dy 3+ and Ho 3+ , type elpasolites, structural characterization

  16. Spectroscopic analysis of bones for forensic studies

    Energy Technology Data Exchange (ETDEWEB)

    Tofanelli, Mirko [Applied and Laser Spectroscopy Laboratory, Institute of Chemistry of Organometallic Compounds, Research Area of CNR, Via G. Moruzzi, 1, 56124 Pisa (Italy); Pardini, Lorenzo [Institut für Physik und IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin (Germany); Borrini, Matteo [Research Centre in Evolutionary Anthropology and Palaeoecology, School of Natural Sciences and Psychology, Liverpool John Moores University, Byrom Street, Liverpool (United Kingdom); Bartoli, Fulvio; Bacci, Alessandra [Department of Biology, University of Pisa, Via A. Volta, 4, 56126 Pisa (Italy); D’Ulivo, Alessandro; Pitzalis, Emanuela; Mascherpa, Marco Carlo; Legnaioli, Stefano; Lorenzetti, Giulia; Pagnotta, Stefano [Applied and Laser Spectroscopy Laboratory, Institute of Chemistry of Organometallic Compounds, Research Area of CNR, Via G. Moruzzi, 1, 56124 Pisa (Italy); Holanda Cavalcanti, Gildo de [Instituto de Fìsica, Universidade Federal Fluminense, Av. Gal. Milton Tavares de Souza, s/no Campus da Praia Vermelha, CEP 24210-346, Niterói, Rio de Janeiro (Brazil); Lezzerini, Marco [Department of Earth Sciences, University of Pisa, Via Santa Maria, 53, 56126 Pisa (Italy); Palleschi, Vincenzo, E-mail: vincenzo.palleschi@cnr.it [Applied and Laser Spectroscopy Laboratory, Institute of Chemistry of Organometallic Compounds, Research Area of CNR, Via G. Moruzzi, 1, 56124 Pisa (Italy)

    2014-09-01

    The elemental analysis of human bones can give information about the dietary habits of the deceased, especially in the last years of their lives, which can be useful for forensic studies. The most important requirement that must be satisfied for this kind of analysis is that the concentrations of analyzed elements are the same as ante mortem. In this work, a set of bones was analyzed using Laser-Induced Breakdown Spectroscopy (LIBS) and validated using Inductively Coupled Plasma–Optical Emission Spectroscopy (ICP-OES), in order to compare those two techniques and to investigate the effect of possible alterations in the elemental concentrations' proportion resulting from the treatment usually applied for preparing the bones for traditional forensic analysis. The possibility that elemental concentrations' changes would occur after accidental or intentional burning of the bones was also studied. - Highlights: • The LIBS analysis of (animal) bones is presented, to establish its feasibility for forensic studies. • Untreated bones and bones subjected to high temperatures (boiled, burned) were analyzed. • A simple calibration, using a single reference sample, gave reasonable quantitative results. • The comparison of the results demonstrates that LIBS analysis can provide nutritional information. • The nutritional information obtained are the same on untreated, boiled and burned bones.

  17. Spectroscopic analysis of bones for forensic studies

    International Nuclear Information System (INIS)

    Tofanelli, Mirko; Pardini, Lorenzo; Borrini, Matteo; Bartoli, Fulvio; Bacci, Alessandra; D’Ulivo, Alessandro; Pitzalis, Emanuela; Mascherpa, Marco Carlo; Legnaioli, Stefano; Lorenzetti, Giulia; Pagnotta, Stefano; Holanda Cavalcanti, Gildo de; Lezzerini, Marco; Palleschi, Vincenzo

    2014-01-01

    The elemental analysis of human bones can give information about the dietary habits of the deceased, especially in the last years of their lives, which can be useful for forensic studies. The most important requirement that must be satisfied for this kind of analysis is that the concentrations of analyzed elements are the same as ante mortem. In this work, a set of bones was analyzed using Laser-Induced Breakdown Spectroscopy (LIBS) and validated using Inductively Coupled Plasma–Optical Emission Spectroscopy (ICP-OES), in order to compare those two techniques and to investigate the effect of possible alterations in the elemental concentrations' proportion resulting from the treatment usually applied for preparing the bones for traditional forensic analysis. The possibility that elemental concentrations' changes would occur after accidental or intentional burning of the bones was also studied. - Highlights: • The LIBS analysis of (animal) bones is presented, to establish its feasibility for forensic studies. • Untreated bones and bones subjected to high temperatures (boiled, burned) were analyzed. • A simple calibration, using a single reference sample, gave reasonable quantitative results. • The comparison of the results demonstrates that LIBS analysis can provide nutritional information. • The nutritional information obtained are the same on untreated, boiled and burned bones

  18. Development of ultrasensitive spectroscopic analysis technology

    Energy Technology Data Exchange (ETDEWEB)

    Cha, Hyung Ki; Song, K S; Kim, D H; Yang, K H; Jung, E C; Jeong, D Y; Yi, Y J; Lee, S M; Hong, K H; Han, J M; Yoo, B D; Rho, S P; Yi, J H; Park, H M; Cha, B H; Nam, S M; Lee, J M

    1997-09-01

    For the development of the laser initiated high resolution, ultra sensitive analysis technology following field of researches have been performed. (1) Laser resonance ionization technology, (2) Laser-induced rare isotope detection technology, (3) Laser-induced plasma analysis technology, (4) Microparticle analysis technology by using ion trap, (5) Laser induced remote sensing technique. As a result a monitoring system for photoionized product is developed and the test of system is performed with Sm sample. The rare isotope detection system is designed and a few key elements of the system are developed. In addition a laser-induced plasma analysis system is developed and samples such as Zircaloy, Zinc-base alloy, rock samples are reasonably analyzed. The detection sensitivity is identified as good as a few ppm order. An ion trap is developed and microparticles such as SiC are trapped inside the trap by ac and dc fields. The fluorescence signals from the organic dyes as well as rare earth element which are absorbed on the microparticles are detected. Several calibration curves are also obtained. In the field of laser remote sensing a mobile Lidar system is designed and several key elements are developed. In addition the developed system is used for the detection of Ozone, NO{sub 2}, SO{sub 2}, etc. (author). 57 refs., 42 figs.

  19. Development of ultrasensitive spectroscopic analysis technology

    International Nuclear Information System (INIS)

    Cha, Hyung Ki; Song, K. S.; Kim, D. H.; Yang, K. H.; Jung, E. C.; Jeong, D. Y.; Yi, Y. J.; Lee, S. M.; Hong, K. H.; Han, J. M.; Yoo, B. D.; Rho, S. P.; Yi, J. H.; Park, H. M.; Cha, B. H.; Nam, S. M.; Lee, J. M.

    1997-09-01

    For the development of the laser initiated high resolution, ultra sensitive analysis technology following field of researches have been performed. 1) Laser resonance ionization technology, 2) Laser-induced rare isotope detection technology, 3) Laser-induced plasma analysis technology, 4) Microparticle analysis technology by using ion trap, 5) Laser induced remote sensing technique. As a result a monitoring system for photoionized product is developed and the test of system is performed with Sm sample. The rare isotope detection system is designed and a few key elements of the system are developed. In addition a laser-induced plasma analysis system is developed and samples such as Zircaloy, Zinc-base alloy, rock samples are reasonably analyzed. The detection sensitivity is identified as good as a few ppm order. An ion trap is developed and microparticles such as SiC are trapped inside the trap by ac and dc fields. The fluorescence signals from the organic dyes as well as rare earth element which are absorbed on the microparticles are detected. Several calibration curves are also obtained. In the field of laser remote sensing a mobile Lidar system is designed and several key elements are developed. In addition the developed system is used for the detection of Ozone, NO 2 , SO 2 , etc. (author). 57 refs., 42 figs

  20. Internal reflection spectroscopic analysis of sulphide mineral surfaces

    International Nuclear Information System (INIS)

    Kaoma, J.

    1989-01-01

    To establish the reason for flotation of sulfide minerals in the absence of any conventional collector, internal reflection spectroscopic analysis (IRS) of their surfaces was conducted. sulfur, sulfates, thiosulfates, and hydrocarbonates have been detected on the surface of as-grand sulfide minerals. On sodium sulfide-treated surfaces, both sulfur and polysulfide have also been found to be present. From these findings, the flotation of sulfide minerals without collectors is discussed. (author). 26 refs

  1. Development of Ultra-sensitive Laser Spectroscopic Analysis Technology

    Energy Technology Data Exchange (ETDEWEB)

    Cha, H. K.; Kim, D. H.; Song, K. S. (and others)

    2007-04-15

    Laser spectroscopic analysis technology has three distinct merits in detecting various nuclides found in nuclear fields. High selectivity originated from small bandwidth of tunable lasers makes it possible to distinguish various kinds of isotopes and isomers. High intensity of focused laser beam makes it possible to analyze ultratrace amount. Remote delivery of laser beam improves safety of workers who are exposed in dangerous environment. Also it can be applied to remote sensing of environment pollution.

  2. Development of Ultra-sensitive Laser Spectroscopic Analysis Technology

    International Nuclear Information System (INIS)

    Cha, H. K.; Kim, D. H.; Song, K. S.

    2007-04-01

    Laser spectroscopic analysis technology has three distinct merits in detecting various nuclides found in nuclear fields. High selectivity originated from small bandwidth of tunable lasers makes it possible to distinguish various kinds of isotopes and isomers. High intensity of focused laser beam makes it possible to analyze ultratrace amount. Remote delivery of laser beam improves safety of workers who are exposed in dangerous environment. Also it can be applied to remote sensing of environment pollution

  3. GAS CHROMATOGRAPHIC AND SPECTROSCOPIC ANALYSIS OF ...

    African Journals Online (AJOL)

    Peroxyformic acid prepared in-situ was employed for epoxidation of canola oil in the presence of toluene. Gas chromatographic analysis of the product revealed the following species: C16:0; C18:0; C18:1; C18:2; C18:3; monoepoxy C18:0; monoepoxy C18:1; monoepoxy C18:2; diepoxy C18:0; diepoxy C18:1 and triepoxy ...

  4. Spectroscopic Doppler analysis for visible-light optical coherence tomography

    Science.gov (United States)

    Shu, Xiao; Liu, Wenzhong; Duan, Lian; Zhang, Hao F.

    2017-12-01

    Retinal oxygen metabolic rate can be effectively measured by visible-light optical coherence tomography (vis-OCT), which simultaneously quantifies oxygen saturation and blood flow rate in retinal vessels through spectroscopic analysis and Doppler measurement, respectively. Doppler OCT relates phase variation between sequential A-lines to the axial flow velocity of the scattering medium. The detectable phase shift is between -π and π due to its periodicity, which limits the maximum measurable unambiguous velocity without phase unwrapping. Using shorter wavelengths, vis-OCT is more vulnerable to phase ambiguity since flow induced phase variation is linearly related to the center wavenumber of the probing light. We eliminated the need for phase unwrapping using spectroscopic Doppler analysis. We split the whole vis-OCT spectrum into a series of narrow subbands and reconstructed vis-OCT images to extract corresponding Doppler phase shifts in all the subbands. Then, we quantified flow velocity by analyzing subband-dependent phase shift using linear regression. In the phantom experiment, we showed that spectroscopic Doppler analysis extended the measurable absolute phase shift range without conducting phase unwrapping. We also tested this method to quantify retinal blood flow in rodents in vivo.

  5. Mass spectroscopic analysis of atmospheric particulate matter

    International Nuclear Information System (INIS)

    Wippel, R.

    1997-02-01

    Particulate matter (PM) in the atmosphere vary greatly in origin, in their physical and chemical properties and their effects on climate, atmospheric chemistry and health. Aerosol particles with an aerodynamic diameter less than two μm can enter the respiratory tract of humans when inhaled. Bulk analysis of ambient dust particles was performed using an inductively coupled plasma mass spectrometer (ICP-MS). The size-fractionated collected samples were analyzed after a leaching procedure that simulates the solution reactions occurring in the lungs. A disadvantage of bulk analysis is that it gives no information about the distribution of a certain element within the particles under investigation. A Laser-Microprobe-Mass-Analyzer (LAMMA-500) was used to obtain this information. At sampling sites in Austria and in Zimbabwe, Africa, single particles were sampled using a self-made impactor. One of the final aims in environmental analysis is to successfully apply receptor models that relate the chemical and physical properties of a receptor site to a source. The knowledge of the sources of atmospheric particulate matter is essential for environmental policy makers as well as for epidemiological studies. Artificial neural networks (ANN) have a remarkable ability to handle LAMMA-data. Three ANNs were used as a pattern recognition tool for LAMMA mass spectral data: a back-propagation net, a Kohonen network,and a counter-propagation net. Standard source profiles from the United States Environmental Protection Agency were used as training and test data of the different nets. The elemental patterns of the sum of 100 mass spectra of fine dust particles were presented to the trained nets and satisfactory recognition (> 80 %) was obtained. (author)

  6. Convolutional neural networks for vibrational spectroscopic data analysis.

    Science.gov (United States)

    Acquarelli, Jacopo; van Laarhoven, Twan; Gerretzen, Jan; Tran, Thanh N; Buydens, Lutgarde M C; Marchiori, Elena

    2017-02-15

    In this work we show that convolutional neural networks (CNNs) can be efficiently used to classify vibrational spectroscopic data and identify important spectral regions. CNNs are the current state-of-the-art in image classification and speech recognition and can learn interpretable representations of the data. These characteristics make CNNs a good candidate for reducing the need for preprocessing and for highlighting important spectral regions, both of which are crucial steps in the analysis of vibrational spectroscopic data. Chemometric analysis of vibrational spectroscopic data often relies on preprocessing methods involving baseline correction, scatter correction and noise removal, which are applied to the spectra prior to model building. Preprocessing is a critical step because even in simple problems using 'reasonable' preprocessing methods may decrease the performance of the final model. We develop a new CNN based method and provide an accompanying publicly available software. It is based on a simple CNN architecture with a single convolutional layer (a so-called shallow CNN). Our method outperforms standard classification algorithms used in chemometrics (e.g. PLS) in terms of accuracy when applied to non-preprocessed test data (86% average accuracy compared to the 62% achieved by PLS), and it achieves better performance even on preprocessed test data (96% average accuracy compared to the 89% achieved by PLS). For interpretability purposes, our method includes a procedure for finding important spectral regions, thereby facilitating qualitative interpretation of results. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. EEL spectroscopic tomography: towards a new dimension in nanomaterials analysis.

    Science.gov (United States)

    Yedra, Lluís; Eljarrat, Alberto; Arenal, Raúl; Pellicer, Eva; Cabo, Moisés; López-Ortega, Alberto; Estrader, Marta; Sort, Jordi; Baró, Maria Dolors; Estradé, Sònia; Peiró, Francesca

    2012-11-01

    Electron tomography is a widely spread technique for recovering the three dimensional (3D) shape of nanostructured materials. Using a spectroscopic signal to achieve a reconstruction adds a fourth chemical dimension to the 3D structure. Up to date, energy filtering of the images in the transmission electron microscope (EFTEM) is the usual spectroscopic method even if most of the information in the spectrum is lost. Unlike EFTEM tomography, the use of electron energy-loss spectroscopy (EELS) spectrum images (SI) for tomographic reconstruction retains all chemical information, and the possibilities of this new approach still remain to be fully exploited. In this article we prove the feasibility of EEL spectroscopic tomography at low voltages (80 kV) and short acquisition times from data acquired using an aberration corrected instrument and data treatment by Multivariate Analysis (MVA), applied to Fe(x)Co((3-x))O(4)@Co(3)O(4) mesoporous materials. This approach provides a new scope into materials; the recovery of full EELS signal in 3D. Copyright © 2012 Elsevier B.V. All rights reserved.

  8. EEL spectroscopic tomography: Towards a new dimension in nanomaterials analysis

    Energy Technology Data Exchange (ETDEWEB)

    Yedra, Lluis, E-mail: llyedra@el.ub.es [Laboratory of Electron Nanoscopies (LENS)-MIND/IN2UB, Dept. d' Electronica, Universitat de Barcelona, c/ Marti Franques 1, E-08028 Barcelona (Spain); CCiT, Scientific and Technological Centers, Universitat de Barcelona, C/Lluis Sole i Sabaris 1, E-08028 Barcelona (Spain); Eljarrat, Alberto [Laboratory of Electron Nanoscopies (LENS)-MIND/IN2UB, Dept. d' Electronica, Universitat de Barcelona, c/ Marti Franques 1, E-08028 Barcelona (Spain); Arenal, Raul [Laboratorio de Microscopias Avanzadas (LMA), Instituto de Nanociencia de Aragon (INA), Universidad de Zaragoza, E-50018 Zaragoza (Spain); Fundacion ARAID, E-50004 Zaragoza (Spain); Pellicer, Eva; Cabo, Moises [Departament de Fisica, Facultat de Ciencies, Universitat Autonoma de Barcelona, E-08193 Bellaterra (Spain); Lopez-Ortega, Alberto; Estrader, Marta [CIN2(CIN-CSIC) and Universitat Autonoma de Barcelona, Catalan Institute of Nanotechnology, Campus de la UAB, E-08193 Bellaterra (Spain); Sort, Jordi [Institucio Catalana de Recerca i Estudis Avancats (ICREA), Departament de Fisica, Facultat de Ciencies, Universitat Autonoma de Barcelona, E-08193 Bellaterra (Spain); Baro, Maria Dolors [Departament de Fisica, Facultat de Ciencies, Universitat Autonoma de Barcelona, E-08193 Bellaterra (Spain); and others

    2012-11-15

    Electron tomography is a widely spread technique for recovering the three dimensional (3D) shape of nanostructured materials. Using a spectroscopic signal to achieve a reconstruction adds a fourth chemical dimension to the 3D structure. Up to date, energy filtering of the images in the transmission electron microscope (EFTEM) is the usual spectroscopic method even if most of the information in the spectrum is lost. Unlike EFTEM tomography, the use of electron energy-loss spectroscopy (EELS) spectrum images (SI) for tomographic reconstruction retains all chemical information, and the possibilities of this new approach still remain to be fully exploited. In this article we prove the feasibility of EEL spectroscopic tomography at low voltages (80 kV) and short acquisition times from data acquired using an aberration corrected instrument and data treatment by Multivariate Analysis (MVA), applied to Fe{sub x}Co{sub (3-x)}O{sub 4}@Co{sub 3}O{sub 4} mesoporous materials. This approach provides a new scope into materials; the recovery of full EELS signal in 3D. -- Highlights: Black-Right-Pointing-Pointer EELS-SI tomography was performed at low voltage and low acquisition times. Black-Right-Pointing-Pointer MVA has been applied for noise reduction and information extraction. Black-Right-Pointing-Pointer Tomographic reconstruction has been achieved for chemical information. Black-Right-Pointing-Pointer Elemental distribution extraction in 3D has been proved.

  9. Temperature analysis of laser ignited metalized material using spectroscopic technique

    Science.gov (United States)

    Bassi, Ishaan; Sharma, Pallavi; Daipuriya, Ritu; Singh, Manpreet

    2018-05-01

    The temperature measurement of the laser ignited aluminized Nano energetic mixture using spectroscopy has a great scope in in analysing the material characteristic and combustion analysis. The spectroscopic analysis helps to do in depth study of combustion of materials which is difficult to do using standard pyrometric methods. Laser ignition was used because it consumes less energy as compared to electric ignition but ignited material dissipate the same energy as dissipated by electric ignition and also with the same impact. Here, the presented research is primarily focused on the temperature analysis of energetic material which comprises of explosive material mixed with nano-material and is ignited with the help of laser. Spectroscopy technique is used here to estimate the temperature during the ignition process. The Nano energetic mixture used in the research does not comprise of any material that is sensitive to high impact.

  10. Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of a potential chemotherapeutic agent 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile.

    Science.gov (United States)

    Sert, Yusuf; Al-Turkistani, Abdulghafoor A; Al-Deeb, Omar A; El-Emam, Ali A; Ucun, Fatih; Çırak, Çağrı

    2014-01-01

    In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09 W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2013 Elsevier B.V. All rights reserved.

  11. Imaging spectroscopic analysis at the Advanced Light Source

    International Nuclear Information System (INIS)

    MacDowell, A. A.; Warwick, T.; Anders, S.; Lamble, G.M.; Martin, M.C.; McKinney, W.R.; Padmore, H.A.

    1999-01-01

    One of the major advances at the high brightness third generation synchrotrons is the dramatic improvement of imaging capability. There is a large multi-disciplinary effort underway at the ALS to develop imaging X-ray, UV and Infra-red spectroscopic analysis on a spatial scale from. a few microns to 10nm. These developments make use of light that varies in energy from 6meV to 15KeV. Imaging and spectroscopy are finding applications in surface science, bulk materials analysis, semiconductor structures, particulate contaminants, magnetic thin films, biology and environmental science. This article is an overview and status report from the developers of some of these techniques at the ALS. The following table lists all the currently available microscopes at the. ALS. This article will describe some of the microscopes and some of the early applications

  12. Electronic structure, hydrogen bonding and spectroscopic profile of a new 1,2,4-triazole-5(4H)-thione derivative: A combined experimental and theoretical (DFT) analysis

    Science.gov (United States)

    Al-Tamimi, Abdul-Malek S.

    2016-09-01

    Density functional theory has been implemented to study the electronic structure, molecular properties and vibrational spectra of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione, a novel 1,2,4-triazole-5(4H)-thione derivative. Hydrogen bonded dimer of the title molecule has been studied using B3LYP, M06-2X and X3LYP functionals at 6-311++ G(d,p) level of theory. The intermolecular hydrogen bonding has been studied using NBO analysis of the dimer. Bader's AIM theory was also used to evaluate the strength as well as the hydrogen bonding characteristics. Experimental FT-IR and FT-Raman spectra of the title molecule were related with the spectral data obtained with DFT/B3LYP method. The 1H NMR chemical shifts of the title molecule were calculated by the GIAO method and compared with experimental results. Dipole moment, polarizability (α), first order static hyperpolarizability (β) along with molecular electrostatic potential surface have been calculated. Frequency-dependent first hyperpolarizabilities, β(-2ω;ω,ω) and β(-ω;ω,0) have also been evaluated to study the non-linear optical behavior of the title compound. UV-Vis spectrum of the title molecule was recorded and TD-DFT method has been used to calculate six lowest excited states and the corresponding excitation energies.

  13. Raman spectroscopic analysis of a `noli me tangere' painting

    Science.gov (United States)

    Hibberts, Stephen; Edwards, Howell G. M.; Abdel-Ghani, Mona; Vandenabeele, Peter

    2016-12-01

    The discovery of an oil painting in seriously damaged condition with an important historical and a heterodox detail with possible origins in the late fifteenth century has afforded the opportunity for Raman microscopic analysis prior to its restoration being undertaken. The painting depicts a risen Christ following His crucifixion in a `noli me tangere' pose with three women in an Italian terrace garden with a stone balustrade overlooking a rural landscape and an undoubted view of late-medieval Florence. The picture has suffered much abuse and is in very poor condition, which is possibly attributable to its controversial portrayal of a polydactylic Christ with six toes on His right foot. By the late sixteenth century, after the Council of Trent, this portrayal would almost certainly have been frowned upon by the Church authorities or more controversially as a depiction of the holy. Raman spectroscopic analysis of the pigments places the painting as being consistent chronologically with the Renaissance period following the identification of cinnabar, haematite, red lead, lead white, goethite, verdigris, caput mortuum and azurite with no evidence of more modern synthetic pigments or of modern restoration having been carried out. An interesting pigment mixture found here is that of the organic dye carmine and cinnabar to produce a particular bright red pigment coloration. Stratigraphic examination of the paint fragments has demonstrated the presence of an orange resin layer immediately on top of the canvas substrate, effectively rendering the pigment as a sandwich between this substratal resin and the overlying varnish. The Raman spectroscopic evidence clearly indicates that an attribution of the artwork to the Renaissance is consistent with the scientific analysis of the pigment composition. This article is part of the themed issue "Raman spectroscopy in art and archaeology".

  14. Raman spectroscopic analysis of a 'noli me tangere' painting.

    Science.gov (United States)

    Hibberts, Stephen; Edwards, Howell G M; Abdel-Ghani, Mona; Vandenabeele, Peter

    2016-12-13

    The discovery of an oil painting in seriously damaged condition with an important historical and a heterodox detail with possible origins in the late fifteenth century has afforded the opportunity for Raman microscopic analysis prior to its restoration being undertaken. The painting depicts a risen Christ following His crucifixion in a 'noli me tangere' pose with three women in an Italian terrace garden with a stone balustrade overlooking a rural landscape and an undoubted view of late-medieval Florence. The picture has suffered much abuse and is in very poor condition, which is possibly attributable to its controversial portrayal of a polydactylic Christ with six toes on His right foot. By the late sixteenth century, after the Council of Trent, this portrayal would almost certainly have been frowned upon by the Church authorities or more controversially as a depiction of the holy. Raman spectroscopic analysis of the pigments places the painting as being consistent chronologically with the Renaissance period following the identification of cinnabar, haematite, red lead, lead white, goethite, verdigris, caput mortuum and azurite with no evidence of more modern synthetic pigments or of modern restoration having been carried out. An interesting pigment mixture found here is that of the organic dye carmine and cinnabar to produce a particular bright red pigment coloration. Stratigraphic examination of the paint fragments has demonstrated the presence of an orange resin layer immediately on top of the canvas substrate, effectively rendering the pigment as a sandwich between this substratal resin and the overlying varnish. The Raman spectroscopic evidence clearly indicates that an attribution of the artwork to the Renaissance is consistent with the scientific analysis of the pigment composition.This article is part of the themed issue 'Raman spectroscopy in art and archaeology'. © 2016 The Author(s).

  15. Spectroscopic vector analysis for fast pattern quality monitoring

    Science.gov (United States)

    Sohn, Younghoon; Ryu, Sungyoon; Lee, Chihoon; Yang, Yusin

    2018-03-01

    In semiconductor industry, fast and effective measurement of pattern variation has been key challenge for assuring massproduct quality. Pattern measurement techniques such as conventional CD-SEMs or Optical CDs have been extensively used, but these techniques are increasingly limited in terms of measurement throughput and time spent in modeling. In this paper we propose time effective pattern monitoring method through the direct spectrum-based approach. In this technique, a wavelength band sensitive to a specific pattern change is selected from spectroscopic ellipsometry signal scattered by pattern to be measured, and the amplitude and phase variation in the wavelength band are analyzed as a measurement index of the pattern change. This pattern change measurement technique is applied to several process steps and verified its applicability. Due to its fast and simple analysis, the methods can be adapted to the massive process variation monitoring maximizing measurement throughput.

  16. Tissue preservation with mass spectroscopic analysis: Implications for cancer diagnostics.

    Science.gov (United States)

    Hall, O Morgan; Peer, Cody J; Figg, William D

    2018-05-17

    Surgical intervention is a common treatment modality for localized cancer. Post-operative analysis involves evaluation of surgical margins to assess whether all malignant tissue has been resected because positive surgical margins lead to a greater likelihood of recurrence. Secondary treatments are utilized to minimize the negative effects of positive surgical margins. Recently, in Science Translational Medicine, Zhang et al describe a new mass spectroscopic technique that could potentially decrease the likelihood of positive surgical margins. Their nondestructive in vivo tissue sampling leads to a highly accurate and rapid cancer diagnosis with great precision between healthy and malignant tissue. This new tool has the potential to improve surgical margins and accelerate cancer diagnostics by analyzing biomolecular signatures of various tissues and diseases.

  17. Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro-n-(2,4-dinitrophenyl) benzenamine

    Science.gov (United States)

    Subhapriya, G.; Kalyanaraman, S.; Jeyachandran, M.; Ragavendran, V.; Krishnakumar, V.

    2018-04-01

    Synthesized 4-nitro-N-(2,4-dinitrophenyl) benzenamine (NDPBA) molecule was confirmed applying the tool of NMR. Theoretical prediction addressed the NMR chemical shifts and correlated well with the experimental data. The molecule subjected to theoretical DFT at 6-311++G** level unraveled the spectroscopic and structural properties of the NDPBA molecule. Moreover the structural features proved the occurrence of intramolecular Nsbnd H· · O hydrogen bonding in the molecule which was further confirmed with the help of Frontier molecular orbital analysis. Vibrational spectroscopic characterization through FT-IR and Raman experimentally and theoretically gave an account for the vibrational properties. An illustration of the topology of the molecule theoretically helped also in finding the hydrogen bonding energy.

  18. Electrochemical and Spectroscopic Study of Mononuclear Ruthenium Water Oxidation Catalysts: A Combined Experimental and Theoretical Investigation

    KAUST Repository

    de Ruiter, J. M.

    2016-09-20

    One of the key challenges in designing light-driven artificial photosynthesis devices is the optimization of the catalytic water oxidation process. For this optimization it is crucial to establish the catalytic mechanism and the intermediates of the catalytic cycle, yet a full description is often difficult to obtain using only experimental data. Here we consider a series of mononuclear ruthenium water oxidation catalysts of the form [Ru(cy)(L)(H2O)](2+) (cy = p-cymene, L = 2,2\\'-bipyridine and its derivatives). The proposed catalytic cycle and intermediates are examined using density functional theory (DFT), radiation chemistry, spectroscopic techniques, and electrochemistry to establish the water oxidation mechanism. The stability of the catalyst is investigated using online electrochemical mass spectrometry (OLEMS). The comparison between the calculated absorption spectra of the proposed intermediates with experimental spectra, as well as free energy calculations with electrochemical data, provides strong evidence for the proposed pathway: a water oxidation catalytic cycle involving four proton-coupled electron transfer (PCET) steps. The thermodynamic bottleneck is identified as the third PCET step, which involves O-O bond formation. The good agreement between the optical and thermodynamic data and DFT predictions further confirms the general applicability of this methodology as a powerful tool in the characterization of water oxidation catalysts and for the interpretation of experimental observables.

  19. Continuous spectroscopic analysis of vanadous and vanadic ions

    International Nuclear Information System (INIS)

    Bishop, J.V.; Dutcher, R.A.; Fisher, M.S.; Kottle, S.; Stowe, R.A.

    1993-10-01

    Spectroscopic methods were investigated for the determination of vanadium ions in aqueous solutions arising in the production of vanadium (11) formate and its use in the LOMI (Low Oxidation-state Metal Ion) process for the chemical decontamination of systems in nuclear power plants. In the LOMI process, a dilute solution of vanadous formate and picolinic acid is used. The vanadous formate n reduces metal oxides in the scale on the equipment, causing the scale to break up and become suspended. The picolinic acid chelates these materials and makes them soluble. During the decontamination the progress is followed by analyses of the metal ions and of the radioactivity. When the values stop increasing, the decontamination is terminated. At present, it cannot be determined if the values are no longer changing due to all the scale being removed or due to the vanadous ion being spent. Infrared and ultraviolet-visible analysis were investigated as the means of analyzing for vanadium species. It was found that the complex formed by V(II) with picolinic acid could be used for colorimetric analysis for V(II) in the range of 0 - 0.011 moles/liter, which encompasses the concentration range used in the LOMI process. The findings will be used to develop an on-line instrument for continuously monitoring V(II) during decontamination

  20. Evolution of containment facilities for spectroscopic analysis at Rockwell Hanford Operations

    International Nuclear Information System (INIS)

    Hiller, J.M.

    1984-01-01

    The analysis of radioactive material requires much thought concerning getting the job done while still maintaining a safe working environment. A Rockwell Hanford Operations, several stages of evolution in instrumentation for spectroscopic elemental analysis have evolved, reflecting different philosophies respect to shielding and contamination control. Atomic absorption and inductively coupled plasma emission spectroscopic systems have been used for analyzing samples in support of a fission product recovery plant, nuclear waste processing and characterization programs, and U and Pu separation plants. Design thoughts, criticisms, and lessons learned in 20 years of containment for spectroscopic analysis are presented

  1. Evolution of containment facilities for spectroscopic analysis at Rockwell Hanford Operations

    International Nuclear Information System (INIS)

    Hiller, J.M.

    1984-01-01

    The analysis of radioactive material requires much thought concerning getting the job done while still maintaining a safe working environment. At Rockwell Hanford Operations, we have gone through several stages of evolution in instrumentation for spectroscopic elemental analysis, reflecting different philosophies with respect to shielding and contamination control. Atomic absorption and inductively coupled plasma emission spectroscopic systems have been used for analyzing samples in support of a fission product recovery plant, nuclear waste processing and characterization programs, and U and Pu separation plants. Design thoughts, criticisms, and lessons learned in 20 years of containment for spectroscopic analysis are presented. 3 refs., 6 figs., 2 tabs

  2. Recent Developments in Solid-Phase Extraction for Near and Attenuated Total Reflection Infrared Spectroscopic Analysis

    Directory of Open Access Journals (Sweden)

    Christian W. Huck

    2016-05-01

    Full Text Available A review with more than 100 references on the principles and recent developments in the solid-phase extraction (SPE prior and for in situ near and attenuated total reflection (ATR infrared spectroscopic analysis is presented. New materials, chromatographic modalities, experimental setups and configurations are described. Their advantages for fast sample preparation for distinct classes of compounds containing different functional groups in order to enhance selectivity and sensitivity are discussed and compared. This is the first review highlighting both the fundamentals of SPE, near and ATR spectroscopy with a view to real sample applicability and routine analysis. Most of real sample analyses examples are found in environmental research, followed by food- and bioanalysis. In this contribution a comprehensive overview of the most potent SPE-NIR and SPE-ATR approaches is summarized and provided.

  3. Spectroscopic Analysis of a Theropod Dinosaur (Reptilia, Archosauria from the Ipubi Formation, Araripe Basin, Northeastern Brazil

    Directory of Open Access Journals (Sweden)

    João Hermínio da Silva

    2013-01-01

    Full Text Available The Araripe Sedimentary Basin is known by the excellence of its fossils, regarding the preservation, diversity, and quantity. Here, we present a spectroscopic analysis using several experimental techniques (X-ray energy dispersion spectroscopy, Fourier-transform infrared spectroscopy as well as X-ray diffraction and thermogravimetric analysis applied in small fragments of bones from the posterior members of a theropod dinosaur. The results agree regarding the different composition of the stone matrix and the fossilized bone, indicating a partial substitution of the material by elements present in the depositional environment. However, differently from what is believed to occur, there is evidence that pyritization is not the only mechanism of fossilization for a specimen of Ipubi formation, but calcification, additionally, plays an important role in the fossil production of this Formation.

  4. Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations

    Science.gov (United States)

    Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

    2015-04-01

    A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine.

  5. Electrochemical and Spectroscopic Study of Mononuclear Ruthenium Water Oxidation Catalysts: A Combined Experimental and Theoretical Investigation

    KAUST Repository

    de Ruiter, J. M.; Purchase, R. L.; Monti, A.; van der Ham, C. J. M.; Gullo, M. P.; Joya, K. S.; D'Angelantonio, M.; Barbieri, A.; Hetterscheid, D. G. H.; de Groot, H. J. M.; Buda, F.

    2016-01-01

    derivatives). The proposed catalytic cycle and intermediates are examined using density functional theory (DFT), radiation chemistry, spectroscopic techniques, and electrochemistry to establish the water oxidation mechanism. The stability of the catalyst

  6. Velocity Curve Analysis of the Spectroscopic Binary Stars PV Pup ...

    Indian Academy of Sciences (India)

    are in good agreement with those obtained using the method of Lehmann-. Filhés. Key words. ... use their method to obtain the orbital elements of the four double-lined spectroscopic binary systems PV Pup, HD ... Observation shows that the photometric phase, φ, which is measured from the pho- tometric reference point ...

  7. Spectroscopic analysis applied to temperature measurement in plasmas

    International Nuclear Information System (INIS)

    Fieffe-Prevost, P.

    1978-01-01

    The plasma temperature is defined only if the plasma is in a state near thermodynamic equilibrium. This plasma state is analysed in detail and spectroscopic methods for measuring the temperature are discussed. As an application the hydrogen arc of the National Institute of Metrology of the Conservatoire National des Arts et Metiers (Paris) is briefly described [fr

  8. Simulated and experimental spectroscopic performance of GaAs X-ray pixel detectors

    International Nuclear Information System (INIS)

    Bisogni, M.G.; Cola, A.; Fantacci, M.E.

    2001-01-01

    In pixel detectors, the electrode geometry affects the signal shape and therefore the spectroscopic performance of the device. This effect is enhanced in semiconductors where carrier trapping is relevant. In particular, semi insulating (SI) GaAs crystals present an incomplete charge collection due to a high concentration of deep traps in the bulk. In the last few years, SI GaAs pixel detectors have been developed as soft X-ray detectors for medical imaging applications. In this paper, we present a numerical method to evaluate the local charge collection properties of pixel detectors. A bi-dimensional description has been used to represent the detector geometry. According to recent models, the active region of a reverse biased SI GaAs detector is almost neutral. Therefore, the electrostatic potential inside a full active detector has been evaluated using the Laplace equation. A finite difference method with a fixed step orthogonal mesh has been adopted. The photon interaction point has been generated with a Monte Carlo method according to the attenuation length of a monochromatic X-ray beam in GaAs. The number of photogenerated carriers for each interaction has been extracted using a gaussian distribution. The induced signal on the collecting electrode has been calculated according to the Ramo's theorem and the trapping effect has been modeled introducing electron and hole lifetimes. The noise of the charge preamplifier have been also taken into account. A comparison between simulated and experimental X-ray spectra from a 241 Am source acquired with different GaAs pixel detectors has been carried out

  9. Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures

    Science.gov (United States)

    Aswathy, V. V.; Alper-Hayta, Sabiha; Yalcin, Gözde; Mary, Y. Sheena; Panicker, C. Yohannan; Jojo, P. J.; Kaynak-Onurdag, Fatma; Armaković, Stevan; Armaković, Sanja J.; Yildiz, Ilkay; Van Alsenoy, C.

    2017-08-01

    N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-phenylacetamide (NBBPA) was synthesized in this study as an original compound in order to evaluate its antibacterial activity against representative Gram-negative and Gram-positive bacteria, with their drug-resistant clinical isolate. Microbiological results showed that this compound had moderate antibacterial activity. Study also encompassed detailed FT-IR, FT-Raman and NMR experimental and theoretical spectroscopic characterization and assignation of the ring breathing modes of the mono-, ortho- and tri-substituted phenyl rings is in agreement with the literature data. DFT calculations were also used to identify specific reactivity properties of NBBPA molecule based on the molecular orbital, charge distribution and electron density analysis, which indicated the reactive importance of carbonyl and NH2 groups, together with bromine atom. DFT calculations were also used for investigation of sensitivity of the NBBPA molecules towards the autoxidation mechanism, while molecular dynamics (MD) simulations were used to investigate the influence of water. The molecular docking results suggest that the compound might exhibit inhibitory activity against GyrB complex.

  10. Experimental 64Zn(d⃗,t)63Zn spectroscopic factors: Guidance for isospin-symmetry-breaking calculations

    Science.gov (United States)

    Leach, K. G.; Garrett, P. E.; Towner, I. S.; Ball, G. C.; Bildstein, V.; Brown, B. A.; Demand, G. A.; Faestermann, T.; Finlay, P.; Green, K. L.; Hertenberger, R.; Krücken, R.; Phillips, A. A.; Rand, E. T.; Sumithrarachchi, C. S.; Svensson, C. E.; Triambak, S.; Wirth, H.-F.; Wong, J.

    2013-06-01

    With the recent inclusion of core orbitals to the radial-overlap component of the isospin-symmetry-breaking (ISB) corrections for superallowed Fermi β decay, experimental data are needed to test the validity of the theoretical model. This work reports measurements of single-neutron pickup reaction spectroscopic factors into 63Zn, one neutron away from 62Zn, the superallowed daughter of 62Ga. The experiment was performed using a 22-MeV polarized deuteron beam, a Q3D magnetic spectrograph, and a cathode-strip focal-plane detector to analyze outgoing tritons at nine angles between 10∘ and 60∘. Angular distributions and vector analyzing powers were obtained for all 162 observed states in 63Zn, including 125 newly observed levels, up to an excitation energy of 4.8 MeV. Spectroscopic factors are extracted and compared to several shell-model predictions, and implications for the ISB calculations are discussed.

  11. Terahertz spectroscopic analysis of crystal orientation in polymers

    Science.gov (United States)

    Azeyanagi, Chisato; Kaneko, Takuya; Ohki, Yoshimichi

    2018-05-01

    Terahertz time-domain spectroscopy (THz-TDS) is attracting keen attention as a new spectroscopic tool for characterizing various materials. In this research, the possibility of analyzing the crystal orientation in a crystalline polymer by THz-TDS is investigated by measuring angle-resolved THz absorption spectra for sheets of poly(ethylene terephthalate), poly(ethylene naphthalate), and poly(phenylene sulfide). The resultant angle dependence of the absorption intensity of each polymer is similar to that of the crystal orientation examined using pole figures of X-ray diffraction. More specifically, THz-TDS can indicate the alignment of molecules in polymers.

  12. Spectroscopic study

    International Nuclear Information System (INIS)

    Flores, M.; Rodriguez, R.; Arroyo, R.

    1999-01-01

    This work is focused about the spectroscopic properties of a polymer material which consists of Polyacrylic acid (Paa) doped at different concentrations of Europium ions (Eu 3+ ). They show that to stay chemically joined with the polymer by a study of Nuclear Magnetic Resonance (NMR) of 1 H, 13 C and Fourier Transform Infrared Spectroscopy (Ft-IR) they present changes in the intensity of signals, just as too when this material is irradiated at λ = 394 nm. In according with the results obtained experimentally in this type of materials it can say that is possible to unify chemically the polymer with this type of cations, as well as, varying the concentration of them, since that these are distributed homogeneously inside the matrix maintaining its optical properties. These materials can be obtained more quickly and easy in solid or liquid phase and they have the best conditions for to make a quantitative analysis. (Author)

  13. Features of the use of charge-coupled devices in emission spectroscopic analysis

    International Nuclear Information System (INIS)

    Livshits, A.M.; Peleznev, A.V.

    1993-01-01

    Multielement radiation receivers based on linear charge-coupled photodiode devices have become more aand more widely used recently in spectroscopic analysis. The main feature of such receivers is their ability to record not only the intensity of the incident light flux, but also its spatial distribution. This article considers the advantages and disadvantages of charge-coupled devices when used in emission spectroscopic analysis. The main methods nd devices employed for this purpose and discussed here can be divided into four types: photographic photometry, visual styloscopy, quantometry, and successive analysis. 4 refs., 1 fig

  14. Spectroscopic and molecular modeling studies of N-(4-(3-methyl-3-phenylcyclobutyl-3-phenylthiazole-2(3H-ylideneaniline by using experimental and density functional methods

    Directory of Open Access Journals (Sweden)

    Fatih Şen

    2017-05-01

    Full Text Available In the present study, a combined experimental and computational study on molecular structure and spectroscopic characterization on the title compound has been reported. The crystal was synthesized and its molecular structure brought to light by X-ray single crystal structure determination. The spectroscopic properties of the compound were examined by FT-IR and NMR (1H and 13C techniques. FT-IR spectra of the target compound in solid state were observed in the region 4000–400 cm−1. The 1H and 13C NMR spectra were recorded in CDCl3 solution. The molecular geometries were those obtained from the X-ray structure determination optimized using the density functional theory (DFT/B3LYP method with the 6-31G(d, p and 6-31G+(d, p basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles, vibrational assignments and chemical shifts of the title compound have been calculated theoretically and compared with those of experimental data. Besides, molecular electrostatic potential (MEP, frontier molecular orbitals (FMOs, Mulliken population analysis, Thermodynamic properties and non-linear optical (NLO properties of the title molecule were investigated by theoretical calculations.

  15. IR and UV spectroscopic analysis of TBP complexes

    International Nuclear Information System (INIS)

    Azzouz, A.; Berrak, A.; Seridi, L.; Attou, M.

    1985-06-01

    The complexity of TBP molecule and the limited number of references stimulated the elaboration of this report. The spectroscopic of TBP and its complexes in the IR and UV fields permitted to elucidate or to confirm certain aspects concerning the solvation phenomenum. In IR spectroscopy, the stretching band of the P→O bond only is characteristic of the complex formed. The position of this band gives sufficient information about the kind and the stability of a complex. The TBP electronic spectra are characterized by two bands (200-220 nm) 1 and (268-290 nm) 2 whose intensity ratio (2/1) is about 0,13. The solvent nature seems to influence the positions of these bands and that of the inflexion point. The band 2 disappears when the TBP is complexed and the position and the intensity of the band 1 depend upon the complex nature

  16. Spectroscopic and corpuscular analysis of laser-produced carbon plasma

    International Nuclear Information System (INIS)

    Czarnecka, A.; Kubkowska, M.; Kowalska-Strzeciwilk, E.; Parys, P.; Sadowski, M.J.; Skladnik-Sadowska, E.; Malinowski, K.; Kwiatkowski, R.; Ladygina, M.

    2013-01-01

    The paper describes spectroscopic and corpuscular measurements of laser-produced carbon plasma, which was created at surfaces of three targets made of CFC of the Snecma-N11 type with different crystallographic orientations. In order to irradiate the investigated samples the use was made of a Nd:YAG laser. Experiments were performed in a vacuum chamber under the initial pressure equal to 5.10-5 mbar. A Mechelle 900 optical spectrometer equipped with a CCD detector was used to record spectra emitted from the produced carbon-plasma. The recorded optical spectra showed distinct carbon lines ranging from CI to CIV. Basing on the Stark broadening of the CII 426.7 nm line it was possible to estimate the electron density of plasma from each investigated sample. Corpuscular measurements of the emitted ions were carried out by means of an electrostatic ion-energy analyzer and ion collector.

  17. Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

    Science.gov (United States)

    Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.

    2017-09-01

    The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.

  18. Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

    Science.gov (United States)

    Sureshkumar, B.; Mary, Y. Sheena; Resmi, K. S.; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.; Narayana, B.; Suma, S.

    2018-03-01

    Two 8-hydroxyquinoline derivatives, 5,7-dichloro-8-hydroxyquinoline (57DC8HQ) and 5-chloro-7-iodo-8-hydroxy quinoline (5CL7I8HQ) have been investigated in details by means of spectroscopic characterization and computational molecular modelling techniques. FT-IR and FT-Raman experimental spectroscopic approaches have been utilized in order to obtain detailed spectroscopic signatures of title compounds, while DFT calculations have been used in order to visualize and assign vibrations. The computed values of dipole moment, polarizability and hyperpolarizability indicate that the title molecules exhibit NLO properties. The evaluated HOMO and LUMO energies demonstrate the chemical stability of the molecules. NBO analysis is made to study the stability of the molecules arising from hyperconjugative interactions and charge delocalization. DFT calculations have been also used jointly with MD simulations in order to investigate in details global and local reactivity properties of title compounds. Also, molecular docking has been also used in order to investigate affinity of title compounds against decarboxylase inhibitor and quinoline derivatives can be a lead compounds for developing new antiparkinsonian drug.

  19. Analysis of DCA experimental data

    International Nuclear Information System (INIS)

    Min, B. J.; Kim, S. Y.; Ryu, S. J.; Seok, H. C.

    2000-01-01

    The lattice characteristics of DCA are calculated with WIMS-ATR code to validate WIMS-AECL code for the lattice analysis of CANDU core by using experimental data of DCA at JNC. Analytical studies of some critical experiments had been performed to analyze the effects of fuel composition. Different items of reactor physics such as local power peaking factor (LPF), effective multiplication factor (Keff) and coolant void reactivity were calculated for two coolant void fractions (0% and 100%). LPFs calculated by WIMS-ATR code are in close agreement with the experimental results. LPFs calculated by WIMS-AECL code with WINFRITH and ENDF/B-V libraries have similar values for both libraries but the differences between experimental data and calculated results by WIMS-AECL code are larger than those of WIMS-ATR code. The maximum difference between the values calculated by WIMS-ATR and experimental values of LPFs are within 1.3%. The coupled code systems WIMS-ATR and CITATION used in this analysis predict Keff within 1% ΔK and coolant void reactivity within 4 % ΔK/K in all cases. The coolant void reactivity of uranium fuel is found to be positive. To validate WIMS-AECL code, the core characteristics of DCA shall be calculated by WIMS-AECL and CITATION codes in the future

  20. TFTR Experimental Data Analysis Collaboration

    International Nuclear Information System (INIS)

    Callen, J.D.

    1993-01-01

    The research performed under the second year of this three-year grant has concentrated on a few key TFTR experimental data analysis issues: MHD mode identification and effects on supershots; identification of new MHD modes; MHD mode theory-experiment comparisons; local electron heat transport inferred from impurity-induced cool pulses; and some other topics. Progress in these areas and activities undertaken in conjunction with this grant are summarized briefly in this report

  1. Detection and Monitoring of Neurotransmitters - a Spectroscopic Analysis

    Science.gov (United States)

    Manciu, Felicia; Lee, Kendall; Durrer, William; Bennet, Kevin

    2012-10-01

    In this work we demonstrate the capability of confocal Raman mapping spectroscopy for simultaneously and locally detecting important compounds in neuroscience such as dopamine, serotonin, and adenosine. The Raman results show shifting of the characteristic vibrations of the compounds, observations consistent with previous spectroscopic studies. Although some vibrations are common in these neurotransmitters, Raman mapping was achieved by detecting non-overlapping characteristic spectral signatures of the compounds, as follows: for dopamine the vibration attributed to C-O stretching, for serotonin the indole ring stretching vibration, and for adenosine the adenine ring vibrations. Without damage, dyeing, or preferential sample preparation, confocal Raman mapping provided positive detection of each neurotransmitter, allowing association of the high-resolution spectra with specific micro-scale image regions. Such information is particularly important for complex, heterogeneous samples, where modification of the chemical or physical composition can influence the neurotransmission processes. We also report an estimated dopamine diffusion coefficient two orders of magnitude smaller than that calculated by the flow-injection method.

  2. Raman spectroscopic analysis identifies testicular microlithiasis as intratubular hydroxyapatite.

    Science.gov (United States)

    De Jong, B W D; De Gouveia Brazao, C A; Stoop, H; Wolffenbuttel, K P; Oosterhuis, J W; Puppels, G J; Weber, R F A; Looijenga, L H J; Kok, D J

    2004-01-01

    As diagnosed by ultrasonography, testicular microlithiasis is associated with various benign and malignant conditions. The molecular constitution of these microliths is largely unknown. Raman spectroscopy provides detailed in situ information about the molecular composition of tissues and to our knowledge it has not been applied to gonadal microliths. We analyzed the molecular composition of gonadal microlithiasis and its surrounding region using Raman spectroscopy in malignant and benign conditions. Multiple microliths from 6 independent samples diagnosed with gonadal microlithiasis by ultrasound and histologically confirmed were investigated by Raman spectroscopy. The samples included 4 testicular parenchyma samples adjacent to a germ cell tumor (4 seminomas), a gonadoblastoma of a dysgenetic gonad and testicular biopsy of a subfertile male without malignancy. Raman spectroscopic mapping demonstrated that testicular microliths were located within the seminiferous tubule. Glycogen surrounded all microliths in the samples associated with germ cell neoplasm but not in the benign case. The molecular composition of the 26 microliths in all 6 conditions was pure hydroxyapatite. Microliths in the testis are located in the seminiferous tubules and composed of hydroxyapatite. In cases of germ cell neoplasm they co-localize with glycogen deposits.

  3. Quantitative comparison of analysis methods for spectroscopic optical coherence tomography: reply to comment

    NARCIS (Netherlands)

    Bosschaart, Nienke; van Leeuwen, Ton; Aalders, Maurice C.G.; Faber, Dirk

    2014-01-01

    We reply to the comment by Kraszewski et al on “Quantitative comparison of analysis methods for spectroscopic optical coherence tomography.” We present additional simulations evaluating the proposed window function. We conclude that our simulations show good qualitative agreement with the results of

  4. Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

    Science.gov (United States)

    Thomas, Renjith; Hossain, Mossaraf; Mary, Y. Sheena; Resmi, K. S.; Armaković, Stevan; Armaković, Sanja J.; Nanda, Ashis Kumar; Ranjan, Vivek Kumar; Vijayakumar, G.; Van Alsenoy, C.

    2018-04-01

    Solvent-free synthesis pathway for obtaining two imidazole derivatives (2-chloro-1-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole (CLMPDI) and 1-(4-bromophenyl)-2-chloro-4,5-dimethyl-1H-imidazole (BPCLDI) has been reported in this work, followed by detailed experimental and computational spectroscopic characterization and reactivity study. Spectroscopic methods encompassed IR, FT-Raman and NMR techniques, with the mutual comparison of experimentally and computationally obtained results at DFT/B3LYP level of theory. Reactivity study based on DFT calculations encompassed molecular orbitals analysis, followed by calculations of molecular electrostatic potential (MEP) and average local ionization energy (ALIE) values, Fukui functions and bond dissociation energies (BDE). Additionally, the stability of title molecules in water has been investigated via molecular dynamics (MD) simulations, while interactivity with aspulvinonedimethylallyl transferase protein has been evaluated by molecular docking procedure. CLMPDI compound showed antimicrobial activity against all four bacterial strain in both gram positive and gram negative bacteria while, BPCLDI showed only in gram positive bacteria, Staphylococcus Aureus (MTCC1144). The first order hyperpolarizability of CLMPDI and BPCLDI are 20.15 and 6.10 times that of the standard NLO material urea.

  5. Comparative FT-Raman, FT-IR and colour shifts spectroscopic evaluation of gamma irradiated experimental models of oil paintings

    International Nuclear Information System (INIS)

    Manca, M.M.; Virgolici, M.; Cutrubinis, M.; Moise, I.V.; Ponta, C.C.; Negut, C.D.; Stanculescu, I.R.; Bucharest University

    2011-01-01

    Complete text of publication follows. The present study follows the changes of gamma irradiated historic pigments and experimental models of oil paintings with non-destructive and non-contact spectroscopic analytical techniques which are the only ones accepted by the conservators/restorers community. Molecular structure characterization was performed by FT-IR / Raman spectroscopy using a Bruker Vertex 70 class equipped with two mobile probes: a MIR fibre module for MIR probes (with LN2 cooled detector) and a Raman RAM II module (LN2 Ge detector) with a RAMPROBE fibre. Colour was measured by a portable reflectance spectrophotometer (Miniscan XE Plus, HunterLab) in diffuse/8 deg geometry with a beam diameter of 4 mm and specular component included. Correlations between colour shifts and changes in molecular structure induced by gamma irradiation were further investigated.

  6. Vibration spectroscopic analysis and quantum chemical calculation of thymine

    Directory of Open Access Journals (Sweden)

    FU Yichen

    2014-02-01

    Full Text Available In this paper,Raman and IR spectra of thymine(Th were measured respectively in this paper.Molecular structure of Th was optimized and it’s Raman and IR bands were calculated using B3LYP/6-311G(contain Density functional theory,DFT method.It was found that the calculated values match well with the experimental ones.The vibratinal frequencies of Th molecules were completely assigned with the assistance of Gauss View visualization software.

  7. Theoretical modeling of the spectroscopic absorption properties of luciferin and oxyluciferin: A critical comparison with recent experimental studies

    Energy Technology Data Exchange (ETDEWEB)

    Anselmi, Massimiliano, E-mail: m.anselmi@caspur.it [Department of Chemistry, University of Rome ' La Sapienza' , P.le Aldo Moro 5, 00185 Rome (Italy); Marocchi, Simone [Department of Chemistry, University of Rome ' La Sapienza' , P.le Aldo Moro 5, 00185 Rome (Italy); Aschi, Massimiliano [Department of Chemistry, Chemical Engineering and Materials, University of L' Aquila, Via Vetoio (Coppito 1), 67100 Coppito, L' Aquila (Italy); Amadei, Andrea [Department of Chemistry, University of Rome ' Tor Vergata' , Via della Ricerca Scientifica 1, 00133 Rome (Italy)

    2012-01-02

    Highlights: Black-Right-Pointing-Pointer The calculated absorption spectra were compared with experimental data. Black-Right-Pointing-Pointer Shapes and absorption maxima were reproduced for luciferin and oxyluciferin spectra. Black-Right-Pointing-Pointer The effect of the solvent largely changes the electronic transition probabilities. Black-Right-Pointing-Pointer Higher excitations provide an important contribution to the main absorption peak. - Abstract: Firefly luciferin and its oxidated form, oxyluciferin, are two heterocyclic compounds involved in the enzymatic reaction, catalyzed by redox proteins called luciferases, which provides the bioluminescence in a wide group of arthropods. Whereas the electronic absorption spectra of D-luciferin in water at different pHs are known since 1960s, only recently reliable experimental electronic spectra of oxyluciferin have become available. In addition oxyluciferin is involved in a triple chemical equilibria (deprotonation of the two hydroxyl groups and keto-enol tautomerism of the 4-hydroxythiazole ring), that obligates to select during an experiment a predominant species, tuning pH or solvent polarity besides introducing chemical modifications. In this study we report the absorption spectra of luciferin and oxyluciferin in each principal chemical form, calculated by means of perturbed matrix method (PMM), which allowed us to successfully introduce the effect of the solvent on the spectroscopic absorption properties, and compare the result with available experimental data.

  8. Spectroscopic analysis of LiTmF4

    DEFF Research Database (Denmark)

    Christensen, H.P.

    1979-01-01

    The absorption spectra of Tm3+ in LiTmF4 have been measured at 2, 10, 30, and 50 K in the spectral interval 4000-25 000 cm-1. The energy levels of the ground-state configuration were calculated by diagonalizing the Hamiltonian of the electron-electron interaction, the spin-orbit coupling......+, and Er3+ in LiLnF4, and they follow a common trend. The intensities of the transitions from the ground state were calculated in the Judd-Ofelt scheme, fitting six complex intensity parameters A(kqλ) for best agreement with the experimentally observed intensities. The model was only able to give a rough...

  9. RAMAN SPECTROSCOPIC ANALYSIS OF FERTILIZERS AND PLANT TISSUE FOR PERCHLORATE

    Science.gov (United States)

    Raman spectroscopy, without the need for prior chromatographic separation, was used for qualitative and quantitative analysis of 59 samples of fertilizers for perchlorate (ClO4-). These primarily lawn and garden products had no known link to Chile saltpeter, which is known to con...

  10. Spectroscopic analysis of coal plasma emission produced by laser ablation

    OpenAIRE

    Vera-Londoño, Liliana Patricia; Pérez-Taborda, Jaime Andrés; Riascos-Landázuri, Henry

    2016-01-01

    An analysis of plasma produced by laser ablation using 1,064 nm of laser radiation from a Q-switched Nd:YAG on coal mineral samples under air ambient, was performed. The emission of molecular band systems such as C2 Swan System , the First Negative System N2 (Band head at 501.53 nm) and different emission lines were investigated using the optical emission spectroscopy technique. The C2 molecular spectra (Swan band) were analyzed to determine vibrational temperature (0.62 eV). The density and ...

  11. Contribution of surface analysis spectroscopic methods to the lubrication field

    International Nuclear Information System (INIS)

    Blanc, C.

    1979-01-01

    The analytical surface technics such as ESCA, AES and SIMS are tested to be applied to a particular lubrication field. One deals with a 100 C 6 steel surface innumered in tricresylphosphate at 110 0 C for 15 days. The nature of the first layers is studied after relevant solvant cleaning. An iron oxide layer is produced on the bearing surface, namely αFe 2 -O 3 . ESCA, AES and SIMS studies show an overlayer of iron phosphate. The exact nature of iron phosphate is not clearly established but the formation of a ferrous phosphate coating can be assumed from ESCA analysis [fr

  12. Spectroscopic analysis of femtosecond laser-induced gas breakdown

    International Nuclear Information System (INIS)

    Hermann, J.; Bruneau, S.; Sentis, M.

    2004-01-01

    The plasma generated by the interaction of a femtosecond laser pulse with gas has been analyzed using time- and space-resolved emission spectroscopy. The laser beam has been focused with a microscope objective into different gases (air, Ar, He) at pressures ranging from 10 2 to 10 5 Pa. From the analysis of spectral line emission from ions and neutral atoms, the plasma parameters and the plasma composition have been determined as a function of time and space. Furthermore, the generation of fast electrons and/or VUV radiation by the femtosecond laser interaction with the gas was brought to the fore. From the time- and space-evolution of the plasma parameters, a rough estimation of initial values of electron density and refraction index in the focal volume has been performed. These results are compared to analysis of the laser beam transmitted by the plasma. The latter show that only a small fraction of the laser energy is absorbed by the plasma while the spatial distribution of the transmitted laser beam is strongly perturbed by the plasma, which acts like a defocusing lens. However, in ambient helium, the plasma defocusing is weak due to the high ionization potential of helium. The understanding of femtosecond laser-induced gas breakdown is useful for process optimization in femtosecond laser applications like micromachining or surface microanalysis, etc

  13. Fractal and spectroscopic analysis of soot from internal combustion engines

    Science.gov (United States)

    Swapna, M. S.; Saritha Devi, H. V.; Raj, Vimal; Sankararaman, S.

    2018-03-01

    Today diesel engines are used worldwide for various applications and very importantly in transportation. Hydrocarbons are the most widespread precursors among carbon sources employed in the production of carbon nanotubes (CNTs). The aging of internal combustion engine is an important parameter in deciding the carbon emission and particulate matter due to incomplete combustion of fuel. In the present work, an attempt has been made for the effective utilization of the aged engines for potential applicationapplications in fuel cells and nanoelectronics. To analyze the impact of aging, the particulate matter rich in carbon content areis collected from diesel engines of different ages. The soot with CNTs is purified by the liquid phase oxidation method and analyzed by Field Emission Scanning Electron Microscopy, High-Resolution Transmission Electron Microscopy, Energy Dispersive Spectroscopy, UV-Visible spectroscopy, Raman spectroscopy and Thermogravimetric analysis. The SEM image contains self-similar patterns probing fractal analysis. The fractal dimensions of the samples are determined by the box counting method. We could find a greater amount of single-walled carbon nanotubes (SWCNTs) in the particulate matter emitted by aged diesel engines and thereby giving information about the combustion efficiency of the engine. The SWCNT rich sample finds a wide range of applicationapplications in nanoelectronics and thereby pointing a potential use of these aged engines.

  14. Mechanical and Spectroscopic Analysis of Retrieved/Failed Dental Implants

    Directory of Open Access Journals (Sweden)

    Umer Daood

    2017-11-01

    Full Text Available The purpose of this study was to examine surface alterations and bone formation on the surface of failed dental implants (Straumann [ST] and TiUnite [TiUn] removed due to any biological reason. In addition, failure analysis was performed to test mechanical properties. Dental implants (n = 38 from two manufacturers were collected and subjected to chemical cleaning. The presence of newly formed hydroxyapatite bone around failed implants was evaluated using micro-Raman spectroscopy. Scanning electron microscopy was used to identify surface defects. Mechanical testing was performed using a Minneapolis servo-hydraulic system (MTS along with indentation using a universal testing machine and average values were recorded. A statistical analysis of mechanical properties was done using an unpaired t test, and correlation between observed defects was evaluated using Chi-square (p = 0.05. Apatite-formation was evident in both implants, but was found qualitatively more in the ST group. No significant difference was found in indentation between the two groups (p > 0.05. The percentage of “no defects” was significantly lower in the ST group (71%. Crack-like and full-crack defects were observed in 49% and 39% of TiUn. The ST group showed 11,061 cycles to failure as compared with 10,021 cycles in the TiUnite group. Implant failure mechanisms are complex with a combination of mechanical and biological reasons and these factors are variable with different implant systems.

  15. Breath Analysis Using Laser Spectroscopic Techniques: Breath Biomarkers, Spectral Fingerprints, and Detection Limits

    Directory of Open Access Journals (Sweden)

    Peeyush Sahay

    2009-10-01

    Full Text Available Breath analysis, a promising new field of medicine and medical instrumentation, potentially offers noninvasive, real-time, and point-of-care (POC disease diagnostics and metabolic status monitoring. Numerous breath biomarkers have been detected and quantified so far by using the GC-MS technique. Recent advances in laser spectroscopic techniques and laser sources have driven breath analysis to new heights, moving from laboratory research to commercial reality. Laser spectroscopic detection techniques not only have high-sensitivity and high-selectivity, as equivalently offered by the MS-based techniques, but also have the advantageous features of near real-time response, low instrument costs, and POC function. Of the approximately 35 established breath biomarkers, such as acetone, ammonia, carbon dioxide, ethane, methane, and nitric oxide, 14 species in exhaled human breath have been analyzed by high-sensitivity laser spectroscopic techniques, namely, tunable diode laser absorption spectroscopy (TDLAS, cavity ringdown spectroscopy (CRDS, integrated cavity output spectroscopy (ICOS, cavity enhanced absorption spectroscopy (CEAS, cavity leak-out spectroscopy (CALOS, photoacoustic spectroscopy (PAS, quartz-enhanced photoacoustic spectroscopy (QEPAS, and optical frequency comb cavity-enhanced absorption spectroscopy (OFC-CEAS. Spectral fingerprints of the measured biomarkers span from the UV to the mid-IR spectral regions and the detection limits achieved by the laser techniques range from parts per million to parts per billion levels. Sensors using the laser spectroscopic techniques for a few breath biomarkers, e.g., carbon dioxide, nitric oxide, etc. are commercially available. This review presents an update on the latest developments in laser-based breath analysis.

  16. Spectroscopic evaluation of painted layer structural changes induced by gamma radiation in experimental models

    International Nuclear Information System (INIS)

    Manea, Mihaela M.; Moise, Ioan V.; Virgolici, Marian; Negut, Constantin D.; Barbu, Olimpia-Hinamatsuri; Cutrubinis, Mihalis; Fugaru, Viorel; Stanculescu, Ioana R.; Ponta, Corneliu C.

    2012-01-01

    The degradation of cultural heritage objects by insects and microorganisms is an important issue for conservators, art specialists and humankind in general. Gamma irradiation is an efficient method of polychrome wooden artifacts disinfestation. Color changes and other modifications in the physical chemical properties of materials induced by gamma irradiation are feared by cultural heritage responsible committees and they have to be evaluated objectively and precisely. In this paper FTIR and FT-Raman spectroscopy methods were used to investigate the structural changes in some experimental models of tempera paint layers on wood following 11 kGy gamma irradiation at two dose rates. Radiation chemistry depends on the particular pigment, matrix formed by protein, resin (in case of varnished samples) and water presence. For the majority of painted layer in experimental models very small spectral variations were observed. Small changes in the FTIR spectra were observed for the raw sienna experimental model: for the higher dose rate the egg yolk protein oxidation peaks and the CH stretching bands due to lipids degradation products increased. - Highlights: ► Experimental models of tempera paint layers on wood were γ-irradiated at two dose rates. ► Changes induced by γ-irradiation were evaluated by vibrational spectroscopy. ► Minor spectral variations of painted layer were observed. ► Raw sienna FTIR spectra showed little changes of egg yolk and lipids at higher dose rate. ► Gamma irradiation is recommended for disinfection of painted wooden artifacts.

  17. A rapid method of radium-226 analysis in water samples using an alpha spectroscopic technique

    International Nuclear Information System (INIS)

    Lim, T.P.

    1981-01-01

    A fast, reliable and accurate method for radium-226 determination in environmental water samples has been devised, using an alpha spectroscopic technique. The correlation between barium-133 and radium-226 in the barium-radium sulphate precipitation mechanism was studied and in the limited experimental recovery range, the coefficient of correlation was r = 0.986. A self-absorption study for various barium carrier concentrations was also undertaken to obtain the least broadening of alpha energy line widths. An optimum value of 0.3 mg barium carrier was obtained for chemical recovery in the range of 85 percent. (auth)

  18. New spectroscopic techniques for wine analysis and characterization

    International Nuclear Information System (INIS)

    Edelmann, A.

    2003-01-01

    The objective of the presented thesis was the development of new, rapid tools for wine analysis based on Fourier transform infrared (FTIR) and Ultraviolet/Visible (UV/Vis) - spectroscopy. The results of this thesis are presented in the form of five publications. In publication I a sensor for assessing the main sensory property of red wine polyphenols (tannins), namely astringency, was developed on basis of the underlying chemical reaction between the tannins and the proline-rich proteins in the saliva. The interaction of polyphenols (tannins) with proline rich proteins (gelatin) has been studied using an automated flow injection system with FTIR detection. In Publication II FTIR-spectroscopy of polyphenolic wine extracts combined with multivariate data analysis was applied for the varietal discrimination of Austrian red wines. By hierarchical clustering it could be shown that the mid-infrared spectra of the dry extracts contain information on the varietal origin of wines. The classification of the wines was successfully performed by soft independent modeling of class analogies (SIMCA). Publication III describes the determination of carbohydrates, alcohols and organic acids in red wine by Ion-exchange high performance liquid chromatography hyphenated with FTIR-detection, where a diamond attenuated total reflectance (ATR)-element was employed for the design of a rugged detector. Partly or completely co-eluting peaks were chemometrically resolved by multivariate curve resolution - alternating least squares (MCR-ALS). Publication IV reports the first application of a mid-infrared quantum cascade laser (QCL) for molecular specific laser detection in liquid chromatography. Using a laser wavelength of 9.3721 μm glucose and fructose could be specifically detected and quantified in red wine in spite of the presence of organic acids. Publication V presents the development of an automated method for measuring the primary amino acid concentration in wines and musts by

  19. Sensitive Spectroscopic Analysis of Biomarkers in Exhaled Breath

    Science.gov (United States)

    Bicer, A.; Bounds, J.; Zhu, F.; Kolomenskii, A. A.; Kaya, N.; Aluauee, E.; Amani, M.; Schuessler, H. A.

    2018-06-01

    We have developed a novel optical setup which is based on a high finesse cavity and absorption laser spectroscopy in the near-IR spectral region. In pilot experiments, spectrally resolved absorption measurements of biomarkers in exhaled breath, such as methane and acetone, were carried out using cavity ring-down spectroscopy (CRDS). With a 172-cm-long cavity, an efficient optical path of 132 km was achieved. The CRDS technique is well suited for such measurements due to its high sensitivity and good spectral resolution. The detection limits for methane of 8 ppbv and acetone of 2.1 ppbv with spectral sampling of 0.005 cm-1 were achieved, which allowed to analyze multicomponent gas mixtures and to observe absorption peaks of 12CH4 and 13CH4. Further improvements of the technique have the potential to realize diagnostics of health conditions based on a multicomponent analysis of breath samples.

  20. Application of Spectroscopic Methods for Structural Analysis of Chitin and Chitosan

    Directory of Open Access Journals (Sweden)

    Jolanta Kumirska

    2010-04-01

    Full Text Available Chitin, the second most important natural polymer in the world, and its N-deacetylated derivative chitosan, have been identified as versatile biopolymers for a broad range of applications in medicine, agriculture and the food industry. Two of the main reasons for this are firstly the unique chemical, physicochemical and biological properties of chitin and chitosan, and secondly the unlimited supply of raw materials for their production. These polymers exhibit widely differing physicochemical properties depending on the chitin source and the conditions of chitosan production. The presence of reactive functional groups as well as the polysaccharide nature of these biopolymers enables them to undergo diverse chemical modifications. A complete chemical and physicochemical characterization of chitin, chitosan and their derivatives is not possible without using spectroscopic techniques. This review focuses on the application of spectroscopic methods for the structural analysis of these compounds.

  1. Spectroscopic and chromatographic analysis of oil from an oil shale flash pyrolysis unit

    Energy Technology Data Exchange (ETDEWEB)

    Khraisha, V.H.; Irqsousi, N.A. [University of Jordan, Amman (Jordan). Dept. of Chemical Engineering; Shabib, I.M. [Applied Science Univ., Amman (Jordan). Dept. of Chemistry

    2003-01-01

    In this investigation, spectroscopic (FT-IR, UV-Vis, {sup 1}H NMR) and chromatographic (GC) techniques were used to analyze two Jordanian shale oils, Sultani and El-Lajjun. The oils were extracted at different pyrolysis temperatures (400-500{sup o}C) using a fluidized bed reactor. The spectroscopic and chromatographic analyses show that the variation of pyrolysis temperature has no significant effect on the composition of the produced oil. The {sup 1}H NMR results indicate that the protons of methyl and methelyene represent the bulk of the hydrogen ({approx}90%) in most shale oil samples. GC analysis reveals that the oil samples contain n-alkanes with a predominant proportion of n-C{sub 25}. (Author)

  2. Spectroscopic analysis of the powdery complex chitosan-iodine

    Science.gov (United States)

    Gegel, Natalia O.; Babicheva, Tatyana S.; Belyakova, Olga A.; Lugovitskaya, Tatyana N.; Shipovskaya, Anna B.

    2018-04-01

    A chitosan-iodine complex was obtained by modification of polymer powder in the vapor of an iodine-containing sorbate and studied by electron and IR spectroscopy, optical rotation dispersion. It was found that the electronic spectra of an aqueous solution of the modified chitosan (the source one and that stored for a year) showed intense absorption bands of triiodide and iodate ions, and also polyiodide ions, bound to the macromolecule by exciton bonding with charge transfer. Analysis of the IR spectra shows destruction of the network of intramolecular and intermolecular hydrogen bonds in the iodinated chitosan powder in comparison with the source polymer and the formation of a new chemical substance. E.g., the absorption band of deformation vibrations of the hydroxyl group disappears in the modified sample, and that of the protonated amino group shifts toward shorter wavelengths. The intensity of the stretching vibration band of the glucopyranose ring atoms significantly reduces. Heating of the modified sample at a temperature below the thermal degradation point of the polymer leads to stabilization of the chitosan-iodine complex. Based on our studies, the hydroxyl and amino groups of the aminopolysaccharide have been recognized as the centers of retention of polyiodide chains in the chitosan matrix.

  3. Experimental Spectroscopic Studies of Carbon Monoxide (CO) Fluorescence at High Temperatures and Pressures.

    Science.gov (United States)

    Carrivain, Olivier; Orain, Mikael; Dorval, Nelly; Morin, Celine; Legros, Guillaume

    2017-10-01

    Two-photon excitation laser-induced fluorescence of carbon monoxide (CO-LIF) is investigated experimentally in order to determine the applicability of this technique for imaging CO concentration in aeronautical combustors. Experiments are carried out in a high temperature, high-pressure test cell, and in a laminar premixed CH 4 /air flame. Influence of temperature and pressure on CO-LIF spectra intensity and shape is reported. The experimental results show that as pressure increases, the CO-LIF excitation spectrum becomes asymmetric. Additionally, the spectrum strongly shifts to the red with a quadratic dependence of the collisional shift upon pressure, which is different from the classical behavior where the collisional shift is proportional to pressure. Moreover, pressure line broadening cannot be reproduced by a Lorenztian profile in the temperature range investigated here (300-1750 K) and, therefore, an alternative line shape is suggested.

  4. Detection and monitoring of neurotransmitters--a spectroscopic analysis.

    Science.gov (United States)

    Manciu, Felicia S; Lee, Kendall H; Durrer, William G; Bennet, Kevin E

    2013-01-01

    We demonstrate that confocal Raman mapping spectroscopy provides rapid, detailed, and accurate neurotransmitter analysis, enabling millisecond time resolution monitoring of biochemical dynamics. As a prototypical demonstration of the power of the method, we present real-time in vitro serotonin, adenosine, and dopamine detection, and dopamine diffusion in an inhomogeneous organic gel, which was used as a substitute for neurologic tissue.  Dopamine, adenosine, and serotonin were used to prepare neurotransmitter solutions in distilled water. The solutions were applied to the surfaces of glass slides, where they interdiffused. Raman mapping was achieved by detecting nonoverlapping spectral signatures characteristic of the neurotransmitters with an alpha 300 WITec confocal Raman system, using 532 nm neodymium-doped yttrium aluminum garnet laser excitation. Every local Raman spectrum was recorded in milliseconds and complete Raman mapping in a few seconds.  Without damage, dyeing, or preferential sample preparation, confocal Raman mapping provided positive detection of each neurotransmitter, allowing association of the high-resolution spectra with specific microscale image regions. Such information is particularly important for complex, heterogeneous samples, where changes in composition can influence neurotransmission processes. We also report an estimated dopamine diffusion coefficient two orders of magnitude smaller than that calculated by the flow-injection method.  Accurate nondestructive characterization for real-time detection of neurotransmitters in inhomogeneous environments without the requirement of sample labeling is a key issue in neuroscience. Our work demonstrates the capabilities of Raman spectroscopy in biological applications, possibly providing a new tool for elucidating the mechanism and kinetics of deep brain stimulation. © 2012 International Neuromodulation Society.

  5. Molecular structure, spectroscopic studies, and coppersbnd oxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach

    Science.gov (United States)

    Seyedkatouli, Seyedabdollah; Vakili, Mohammad; Tayyari, Sayyed Faramarz; Afzali, Raheleh

    2018-05-01

    This paper presents a combined experimental and theoretical study on the Cusbnd O bond strength of copper (II) α-methylacetylacetonate, Cu(3-Meacac)2, and copper (II) α-ethylacetylacetonate, Cu(3-Etacac)2, complexes in comparison to that in copper (II) acetylacetonate, Cu(acac)2. For this purpose, the molecular structure, UV spectra, and complete vibrational assignment of target molecules were investigated by DFT, Natural Bond Orbital (NBO) theory, and Atoms-in-Molecules (AIM) analysis at the B3LYP/6-311G* level of theory. The mentioned results are compared with those in Cu(acac)2. Fourier transform-Raman, IR, and UV spectra of these complexes have been also recorded. A complete assignment of the observed band frequencies has been done. All theoretical and experimental spectroscopic results are consisting with a stronger metal-oxygen bond in Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes compared with Cu(acac)2. In addition, these results confirm that there is no significant difference between the Cusbnd O bond strength of the Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes.

  6. Hydrate formation during wet granulation studied by spectroscopic methods and multivariate analysis

    DEFF Research Database (Denmark)

    Jørgensen, Anna; Rantanen, Jukka; Karjalainen, Milja

    2002-01-01

    PURPOSE: The aim was to follow hydrate formation of two structurally related drugs, theophylline and caffeine, during wet granulation using fast and nondestructive spectroscopic methods. METHODS: Anhydrous theophylline and caffeine were granulated with purified water. Charge-coupled device (CCD......) Raman spectroscopy was compared with near-infrared spectroscopy (NIR) in following hydrate formation of drugs during wet granulation (off-line). To perform an at-line process analysis, the effect of water addition was monitored by NIR spectroscopy and principal components analysis (PCA). The changes...

  7. Surface enhanced Raman spectroscopic studies on aspirin : An experimental and theoretical approach

    Energy Technology Data Exchange (ETDEWEB)

    Premkumar, R.; Premkumar, S.; Parameswari, A.; Mathavan, T.; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com [Department of Physics, N.M.S.S.V.N College, Madurai-625019, Tamilnadu, India. (India); Rekha, T. N. [PG and Research Department of Physics, Lady Doak College, Madurai-625 002, Tamilnadu, India. (India)

    2016-05-06

    Surface enhanced Raman scattering (SERS) studies on aspirin molecule adsorbed on silver nanoparticles (AgNPs) were investigated by experimental and density functional theory approach. The AgNPs were synthesized by the solution-combustion method and characterized by the X-ray diffraction and high resolution-transmission electron microscopy techniques. The averaged particle size of synthesized AgNPs was calculated as ∼55 nm. The normal Raman spectrum (nRs) and SERS spectrum of the aspirin were recorded. The molecular structure of the aspirin and aspirin adsorbed on silver cluster were optimized by the DFT/ B3PW91 method with LanL2DZ basis set. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation. The calculated nRs and SERS frequencies were correlated well with the observed frequencies. The flat-on orientation was predicted from the nRs and SERS spectra, when the aspirin adsorbed on the AgNPs. Hence, the present studies lead to the understanding of adsorption process of aspirin on the AgNPs, which paves the way for biomedical applications.

  8. Surface enhanced Raman spectroscopic studies on aspirin : An experimental and theoretical approach

    International Nuclear Information System (INIS)

    Premkumar, R.; Premkumar, S.; Parameswari, A.; Mathavan, T.; Benial, A. Milton Franklin; Rekha, T. N.

    2016-01-01

    Surface enhanced Raman scattering (SERS) studies on aspirin molecule adsorbed on silver nanoparticles (AgNPs) were investigated by experimental and density functional theory approach. The AgNPs were synthesized by the solution-combustion method and characterized by the X-ray diffraction and high resolution-transmission electron microscopy techniques. The averaged particle size of synthesized AgNPs was calculated as ∼55 nm. The normal Raman spectrum (nRs) and SERS spectrum of the aspirin were recorded. The molecular structure of the aspirin and aspirin adsorbed on silver cluster were optimized by the DFT/ B3PW91 method with LanL2DZ basis set. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation. The calculated nRs and SERS frequencies were correlated well with the observed frequencies. The flat-on orientation was predicted from the nRs and SERS spectra, when the aspirin adsorbed on the AgNPs. Hence, the present studies lead to the understanding of adsorption process of aspirin on the AgNPs, which paves the way for biomedical applications.

  9. EXPERIMENTAL MEASUREMENT, ANALYSIS AND MODELLING ...

    African Journals Online (AJOL)

    30 juin 2010 ... We obtain a good agreement between the resolution of the nonlinear equation of heat and the results obtained by the experimentation. . Keywords: Emissivity, Température, optimal Linearisation, finite elements. 1. ..... basse température, Rapport de Stage de D.E.A, Université Paris 12 – Val de Marne.

  10. Experimental analysis of armouring process

    Science.gov (United States)

    Lamberti, Alberto; Paris, Ennio

    Preliminary results from an experimental investigation on armouring processes are presented. Particularly, the process of development and formation of the armour layer under different steady flow conditions has been analyzed in terms of grain size variations and sediment transport rate associated to each size fraction.

  11. Spectroscopic characterization of bone tissue of experimental animals after glucocorticoid treatment and recovery period

    Science.gov (United States)

    Mitić, Žarko J.; Najman, Stevo J.; Cakić, Milorad D.; Ajduković, Zorica R.; Ignjatović, Nenad L.; Nikolić, Ružica S.; Nikolić, Goran M.; Stojanović, Sanja T.; Vukelić, Marija Đ.; Trajanović, Miroslav D.

    2014-09-01

    The influence of glucocorticoids on the composition and mineral/organic content of the mandible in tested animals after recovery and healing phase was investigated in this work. The results of FTIR analysis demonstrated that bone tissue composition was changed after glucocorticoid treatment. The increase of calcium, magnesium, phosphorus content and mineral part of bones was statistically significant in recovery phase and in treatment phase that included calcitonin and thymus extract. Some changes also happened in the organic part of the matrix, as indicated by intensity changes for already present IR bands and the appearance of new IR bands in the region 3500-1300 cm-1.

  12. Multicomponent quantitative spectroscopic analysis without reference substances based on ICA modelling.

    Science.gov (United States)

    Monakhova, Yulia B; Mushtakova, Svetlana P

    2017-05-01

    A fast and reliable spectroscopic method for multicomponent quantitative analysis of targeted compounds with overlapping signals in complex mixtures has been established. The innovative analytical approach is based on the preliminary chemometric extraction of qualitative and quantitative information from UV-vis and IR spectral profiles of a calibration system using independent component analysis (ICA). Using this quantitative model and ICA resolution results of spectral profiling of "unknown" model mixtures, the absolute analyte concentrations in multicomponent mixtures and authentic samples were then calculated without reference solutions. Good recoveries generally between 95% and 105% were obtained. The method can be applied to any spectroscopic data that obey the Beer-Lambert-Bouguer law. The proposed method was tested on analysis of vitamins and caffeine in energy drinks and aromatic hydrocarbons in motor fuel with 10% error. The results demonstrated that the proposed method is a promising tool for rapid simultaneous multicomponent analysis in the case of spectral overlap and the absence/inaccessibility of reference materials.

  13. Laser apparatus and method for microscopic and spectroscopic analysis and processing of biological cells

    Science.gov (United States)

    Gourley, P.L.; Gourley, M.F.

    1997-03-04

    An apparatus and method are disclosed for microscopic and spectroscopic analysis and processing of biological cells. The apparatus comprises a laser having an analysis region within the laser cavity for containing one or more biological cells to be analyzed. The presence of a cell within the analysis region in superposition with an activated portion of a gain medium of the laser acts to encode information about the cell upon the laser beam, the cell information being recoverable by an analysis means that preferably includes an array photodetector such as a CCD camera and a spectrometer. The apparatus and method may be used to analyze biomedical cells including blood cells and the like, and may include processing means for manipulating, sorting, or eradicating cells after analysis. 20 figs.

  14. Development of atomic spectroscopy technology -Development of ultrasensitive spectroscopic analysis technology

    Energy Technology Data Exchange (ETDEWEB)

    Cha, Hyung Kee; Suk, Song Kyoo; Kim, Duk Hyun; Hong, Suk Kyung; Lee, Yong Joo; Lee, Jong Hoon; Yang, Kee Hoh [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1995-07-01

    For the resonance ionization spectroscopy experiment, erbium and samarium were chosen as test elements and their optimum photoionization schemes for trace analysis have been investigated by using multiphoton spectroscopic techniques. With the optimum scheme, the detection limit of various atoms were measured. For the test of laser induced fluorescence system, calibration curves obtained from lead and cadmium standard solutions were made and Pb concentrations of various unknown solutions were determined. By using the developed differential absorption lidar system, backscattering signals from aerosol and ozone have been measured. Error source, error calibration and data interpretation techniques have been also studied. 60 figs, 8 pix, 28 tabs, 30 refs. (Author).

  15. Development of atomic spectroscopy technology -Development of ultrasensitive spectroscopic analysis technology

    International Nuclear Information System (INIS)

    Cha, Hyung Kee; Song Kyoo Suk; Kim, Duk Hyun; Hong, Suk Kyung; Lee, Yong Joo; Lee, Jong Hoon; Yang, Kee Hoh

    1995-07-01

    For the resonance ionization spectroscopy experiment, erbium and samarium were chosen as test elements and their optimum photoionization schemes for trace analysis have been investigated by using multiphoton spectroscopic techniques. With the optimum scheme, the detection limit of various atoms were measured. For the test of laser induced fluorescence system, calibration curves obtained from lead and cadmium standard solutions were made and Pb concentrations of various unknown solutions were determined. By using the developed differential absorption lidar system, backscattering signals from aerosol and ozone have been measured. Error source, error calibration and data interpretation techniques have been also studied. 60 figs, 8 pix, 28 tabs, 30 refs. (Author)

  16. Spectroscopic and asteroseismic analysis of the remarkable main-sequence A star KIC 11145123

    DEFF Research Database (Denmark)

    Takada-Hidai, Masahide; Kurtz, Donald W.; Shibahashi, Hiromoto

    2017-01-01

    A spectroscopic analysis was carried out to clarify the properties of KIC 11145123 - the first main-sequence star with a directly measured core-to-surface rotation profile - based on spectra observed with the High Dispersion Spectrograph (HDS) of the Subaru telescope. The atmospheric parameters (T......-eff = 7600 K, log g = 4.2, xi = 3.1 kms(-1) and [Fe/H] = -0.71 dex), the radial and rotation velocities, and elemental abundances were obtained by analysing line strengths and fitting line profiles, which were calculated with a 1D LTE model atmosphere. The main properties of KIC 11145123 are: (1) a low [Fe...

  17. Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach

    Science.gov (United States)

    Pegu, David; Deb, Jyotirmoy; Saha, Sandip Kumar; Paul, Manoj Kumar; Sarkar, Utpal

    2018-05-01

    In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV-visible absorption spectra reflects a red shift in the absorption maximum in comparison to the experimental results. Most of the vibrational assignments of infrared and Raman spectra predicted using density functional theory approach match well with the experimental findings. Further, the chemical reactivity analysis confirms that solvent highly affects the reactivity of the studied compound. The large hyperpolarizability value of the compound concludes that the system exhibits significant nonlinear optical features and thus, points out their possibility in designing material with high nonlinear activity.

  18. Principal component and spatial correlation analysis of spectroscopic-imaging data in scanning probe microscopy

    International Nuclear Information System (INIS)

    Jesse, Stephen; Kalinin, Sergei V

    2009-01-01

    An approach for the analysis of multi-dimensional, spectroscopic-imaging data based on principal component analysis (PCA) is explored. PCA selects and ranks relevant response components based on variance within the data. It is shown that for examples with small relative variations between spectra, the first few PCA components closely coincide with results obtained using model fitting, and this is achieved at rates approximately four orders of magnitude faster. For cases with strong response variations, PCA allows an effective approach to rapidly process, de-noise, and compress data. The prospects for PCA combined with correlation function analysis of component maps as a universal tool for data analysis and representation in microscopy are discussed.

  19. Spectroscopic data

    CERN Document Server

    Melzer, J

    1976-01-01

    During the preparation of this compilation, many people contributed; the compilers wish to thank all of them. In particular they appreciate the efforts of V. Gilbertson, the manuscript typist, and those of K. C. Bregand, J. A. Kiley, and W. H. McPherson, who gave editorial assistance. They would like to thank Dr. J. R. Schwartz for his cooperation and encouragement. In addition, they extend their grati­ tude to Dr. L. Wilson of the Air Force Weapons Laboratory, who gave the initial impetus to this project. v Contents I. I ntroduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 . . . . . . . . . . . . . . . . 11. Organization ofthe Spectroscopic Table. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Methods of Production and Experimental Technique . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Band Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2...

  20. Spectroscopic analysis and dosimetry of diagnostic x-ray beams filtered by rare earth materials

    International Nuclear Information System (INIS)

    Tyndall, D.A.

    1986-01-01

    A laboratory investigation was carried out to assess the effect of various types of rare earth filter materials on the energy spectrum and concomitant reduced exposure values of diagnostic x-ray beams at 70, 80, and 90 kVp. An x-ray spectroscope was constructed and used to generate the energy spectra of beams passing through the various rare earth filter materials. Photographs were made of each spectrum, and live-time gross photon counts were recorded. Following spectral determinations, ionization chamber readings were generated for each filter material. Substantial effects on x-ray spectra and reduction of exposure values were noted. The degree of these effects were dependent on the atomic number, k-edge, and thickness of each filter. Metallic forms of rare earth materials proved to be more effective than the salt forms with erbium offering the greatest potential for reduction in exposures over the range of experimental kilovolt (peak) values

  1. Spectroscopic analysis of Cepheid variables with 2D radiation-hydrodynamic simulations

    Science.gov (United States)

    Vasilyev, Valeriy

    2018-06-01

    The analysis of chemical enrichment history of dwarf galaxies allows to derive constraints on their formation and evolution. In this context, Cepheids play a very important role, as these periodically variable stars provide a means to obtain accurate distances. Besides, chemical composition of Cepheids can provide a strong constraint on the chemical evolution of the system. Standard spectroscopic analysis of Cepheids is based on using one-dimensional (1D) hydrostatic model atmospheres, with convection parametrised using the mixing-length theory. However, this quasi-static approach has theoretically not been validated. In my talk, I will discuss the validity of the quasi-static approximation in spectroscopy of short-periodic Cepheids. I will show the results obtained using a 2D time-dependent envelope model of a pulsating star computed with the radiation-hydrodynamics code CO5BOLD. I will then describe the impact of new models on the spectroscopic diagnostic of the effective temperature, surface gravity, microturbulent velocity, and metallicity. One of the interesting findings of my work is that 1D model atmospheres provide unbiased estimates of stellar parameters and abundances of Cepheid variables for certain phases of their pulsations. Convective inhomogeneities, however, also introduce biases. I will then discuss how these results can be used in a wider parameter space of pulsating stars and present an outlook for the future studies.

  2. Near infrared spectroscopic (NIRS) analysis of grapes and red-wines

    International Nuclear Information System (INIS)

    Guggenbichler, W.

    2003-04-01

    In this work vine varieties of the genus Vitis as well as grape-must and fully developed wines were examined by Near Infrared Spectroscopy (NIRS). The spectra were obtained by methods of transflection and transmission measurements. It was shown, that spectra of different varieties of grapes and red-wines can be combined in clusters by means of NIR spectroscopy and subsequent principle components analysis (PCA). In addition to this, it was possible to identify blends of two different varieties of wines as such and to determine the ratio of mixture. In several varieties of grape-must these NIR spectroscopic measurements further allowed a quantitative determination of important parameters concerning the quality of grapes, such as: sugar, total acidity, tartaric acid, malic acid, and pH-value. The content of polyphenols in grapes was also analyzed by this method. The total parameter for polyphenols in grapes is a helpful indicator for the optimal harvest time and the quality of grapes. All quantitative calculations were made by the method of partial least square regression (PLS). As these spectroscopic measurements require minimal sample preparations and due to the fact that measurements can be accomplished and results obtained within a few seconds, this method turned out to be a promising option in order to classify wines and to quantify relevant ingredients in grapes. (author)

  3. Zinc acetylacetonate hydrate adducted with nitrogen donor ligands: Synthesis, spectroscopic characterization, and thermal analysis

    Science.gov (United States)

    Brahma, Sanjaya; Shivashankar, S. A.

    2015-12-01

    We report synthesis, spectroscopic characterization, and thermal analysis of zinc acetylacetonate complex adducted by nitrogen donor ligands, such as pyridine, bipyridine, and phenanthroline. The pyridine adducted complex crystallizes to monoclinic crystal structure, whereas other two adducted complexes have orthorhombic structure. Addition of nitrogen donor ligands enhances the thermal property of these complexes as that with parent metal-organic complex. Zinc acetylacetonate adducted with pyridine shows much higher volatility (106 °C), decomposition temperature (202 °C) as that with zinc acetylacetonate (136 °C, 220 °C), and other adducted complexes. All the adducted complexes are thermally stable, highly volatile and are considered to be suitable precursors for metal organic chemical vapor deposition. The formation of these complexes is confirmed by powder X-ray diffraction, Fourier transform infrared spectroscopy, mass spectroscopy, and elemental analysis. The complexes are widely used as starting precursor materials for the synthesis of ZnO nanostructures by microwave irradiation assisted coating process.

  4. Data Analysis in Experimental Biomedical Research

    DEFF Research Database (Denmark)

    Markovich, Dmitriy

    This thesis covers two non-related topics in experimental biomedical research: data analysis in thrombin generation experiments (collaboration with Novo Nordisk A/S), and analysis of images and physiological signals in the context of neurovascular signalling and blood flow regulation in the brain...... to critically assess and compare obtained results. We reverse engineered the data analysis performed by CAT, a de facto standard assay in the field. This revealed a number of possibilities to improve its methods of data analysis. We found that experimental calibration data is described well with textbook...

  5. FT-Raman spectroscopic analysis of pigments from an Augustinian friary.

    Science.gov (United States)

    Edwards, Howell G M; Newton, Emma M; O'Connor, Sonia; Evans, D

    2010-08-01

    The Raman spectroscopic analysis of several stone samples with applied red pigments obtained from an archaeological excavation of an Augustinian friary discovered during the construction of an extension to Hull Magistrates Court in 1994 has revealed a surprising diversity of composition. Cinnabar, red lead and haematite have all been identified alone or in admixture; the cinnabar is exceptional in that it has only been found heavily adulterated with red ochre and red lead, as the other two pigments are found alone. There are signatures of limewash putty, which has been applied to the stone substrate prior to the painting, which is characteristic of the Roman method of wall painting, and there are no traces of gypsum found in the specimens studied. This evidence indicates an early mediaeval method of stone decoration.

  6. Spectroscopic analysis of DA white dwarfs from the McCook and Sion catalog

    International Nuclear Information System (INIS)

    Gianninas, A; Bergeron, P; Ruiz, M T

    2009-01-01

    For some years now, we have been gathering optical spectra of DA white dwarfs in an effort to study and define the empirical ZZ Ceti instability strip. However, we have recently expanded this survey to include all the DA white dwarfs in the McCook and Sion catalog down to a limiting visual magnitude of V = 17.5. We present here a spectroscopic analysis of over 1000 DA white dwarfs from this ongoing survey. We have several specific areas of interest most notably the hot DAO white dwarfs, the ZZ Ceti instability strip, and the DA+dM binary systems. Furthermore, we present a comparison of the ensemble properties of our sample with those of other large surveys of DA white dwarfs, paying particular attention to the distribution of mass as a function of effective temperature.

  7. Development of ultrasensitive spectroscopic analysis technology -Development of atomic spectroscopy technology-

    International Nuclear Information System (INIS)

    Cha, Hyung Ki; Song, Ky Seok; Rhee, Young Joo; Baik, Dae Hyun; Shin, Jang Soo; Kim, Duck Hyun; Yang, Ki Ho; Yi, Jong Hoon

    1994-07-01

    In this project, three principal techniques are developed. The laser photoionization spectrometry (LAPIS) is used for the ultrasensitive detection for heavy metals such as Pb and Cd. The Laser atomic fluorescence spectrometry is applied to the quantitative analysis of the lanthanide and actinide elements. And the DIAL remote sensing system is used for monitoring the ozone concentration and the atmospheric pollution. A time-of-flight mass spectrometer and a high efficient atomic beam generator were designed and manufactured. Various spectroscopic parameters and optimum analytical condition were investigated. By using the laser fluorescence technique, U, Eu and Sm in solution were quantitatively analyzed. The basic researches for the direct analytical method of solid samples were also carried out. The DIAL system for ozone remote sensing was developed and ozone concentration above Taejon were obtained. (Author)

  8. Spectroscopic analysis of lithium hydroxide and carbonate in solid state lithium oxide

    Energy Technology Data Exchange (ETDEWEB)

    Oohira, Shigeru; Fujii, Yasuhiko; Okamoto, Makoto; Kakihana, Masato; Nagumo, Tadashi

    1985-08-01

    Infrared spectra of LiOH and Li2CO3 suspended on KBr discs were measured over the concentration range 20 g/100 mg KBr to 600 g/100 mg KBr. The absorbance of a selected infrared band of each sample was carefully determined. The empirical equation, which expresses a correlation between the absorbance and the concentration, was given for each lithium compound. The feasibility of independent and direct determination of the LiOH and Li2CO3 content in Li2O was shown, and the spectroscopic technique was applied to a typical Li2O sample. It was shown that the detection limit of the analysis was improved by low-temperature measurements of the infrared spectra. (orig.).

  9. Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole

    Science.gov (United States)

    Divya, P.; Bena Jothy, V.

    2018-03-01

    Optimized structural parameters of Albendazole and corresponding vibrational assignments have been studied using infrared and Raman spectroscopy combined with quantum-chemical calculations. Results of these spectroscopic studies have been successfully compared against obtained experimental data. Difference between experimental and calculated CH3 group wavenumbers was blue-shifted by 58 cm-1 and 43 cm-1, respectively due to electronic effects. In NBO analysis the increase in energies and the shortening of Csbnd N and Cdbnd O bonds gives clear evidence that the resonance of the benzimidazole ring is increased by the groups. Best binding score of Albendazole was obtained with protein 4NQ6 (-5.58 kcal/mol).

  10. Gas Chromatography-Mass Spectroscopic (GC-MS) Analysis of n ...

    African Journals Online (AJOL)

    tuber-regium (synonym Pleurotus tuber regium) using gas chromatography-mass spectroscopic (GC-. MS) techniques. Methods: The n-hexane extract of the sclerotia ... Soxhlet extraction and analysed using gas chromatography-mass spectroscopic (MS) techniques. ..... Phytochemical composition of Pleurotus tuber regium.

  11. Spectroscopic analysis on the binding interaction between tetracycline hydrochloride and bovine proteins β-casein, α-lactalbumin

    International Nuclear Information System (INIS)

    Bi, Hongna; Tang, Lin; Gao, Xin; Jia, Jingjing; Lv, Henghui

    2016-01-01

    We investigated the binding interaction between tetracycline hydrochloride (TCH) and bovine proteins β-casein (β-CN), α-lactalbumin (α-LA) in aqueous solution by multi-spectroscopic methods and molecular modeling techniques. Fluorescence and time-resolved fluorescence showed that TCH effectively quenched the intrinsic fluorescence of bovine proteins via static quenching, while there was a single class of binding site on protein. Thermodynamic parameters revealed that electrostatic forces played major roles in the interaction between β-CN and TCH, whereas α-LA-TCH complex were stabilized by hydrogen bonds and van der Waals forces. Moreover, circular dichroism spectra (CD spectra), ultraviolet visible absorption spectra (UV–vis absorption spectra), and fluorescence Excitation-Emission Matrix (EEM) spectra results indicated the secondary structure of bovine proteins was changed in the presence of TCH with the α-helix percentage of protein-TCH complexes decreased. Molecular modeling analysis supported the experimental results well. In addition, the research of surface hydrophobicity further verified tertiary structure of proteins was changed in the presence of TCH and the possible changes of protein function. These results achieved from experiments may be valuable in the milk industry and food safety.

  12. Spectroscopic analysis on the binding interaction between tetracycline hydrochloride and bovine proteins β-casein, α-lactalbumin

    Energy Technology Data Exchange (ETDEWEB)

    Bi, Hongna; Tang, Lin, E-mail: tanglin@sdnu.edu.cn; Gao, Xin; Jia, Jingjing; Lv, Henghui

    2016-10-15

    We investigated the binding interaction between tetracycline hydrochloride (TCH) and bovine proteins β-casein (β-CN), α-lactalbumin (α-LA) in aqueous solution by multi-spectroscopic methods and molecular modeling techniques. Fluorescence and time-resolved fluorescence showed that TCH effectively quenched the intrinsic fluorescence of bovine proteins via static quenching, while there was a single class of binding site on protein. Thermodynamic parameters revealed that electrostatic forces played major roles in the interaction between β-CN and TCH, whereas α-LA-TCH complex were stabilized by hydrogen bonds and van der Waals forces. Moreover, circular dichroism spectra (CD spectra), ultraviolet visible absorption spectra (UV–vis absorption spectra), and fluorescence Excitation-Emission Matrix (EEM) spectra results indicated the secondary structure of bovine proteins was changed in the presence of TCH with the α-helix percentage of protein-TCH complexes decreased. Molecular modeling analysis supported the experimental results well. In addition, the research of surface hydrophobicity further verified tertiary structure of proteins was changed in the presence of TCH and the possible changes of protein function. These results achieved from experiments may be valuable in the milk industry and food safety.

  13. Analysis of the spectroscopic characteristics on the binding interaction between tosufloxacin and bovine lactoferrin

    International Nuclear Information System (INIS)

    Guo Ming; Zhang Luying; Lue Weijun; Cao Huaru

    2011-01-01

    The interaction between tosufloxacin (TELX) and bovine lactoferrin (BLF) in aqueous solution was analyzed by fluorescence spectroscopy and absorbance spectra. The binding parameters and energy-transfer efficiency parameters were determined and the mechanism of interaction was discussed. The effect of tosufloxacin acting on the BLF's conformation was detected and the unfolding procedure of BLF induced by tosufloxacin was explored by 'fluorescence phase diagram'. Following experimental data of fluorescence polarization values P and r, the saturation characteristic of such kind of binding reaction was observed for the first time. The interaction between tosufloxacin and BLF influenced by Ni 2+ and Co 2+ were also preliminarily explored in this work. - Research Highlights: →In this paper, a new saturation spectroscopic characteristic of non-covalent binding reaction is proposed. The saturated character of interaction of tosufloxacin binding with bovine lactoferrin is firstly observed by fluorescence polarization spectroscopy. →The unfolding procedure of bovine lactoferrin induced by drug ligand is analyzed by 'fluorescence phase diagram', and it is quantitatively characterized. →The binding parameters and energy-transfer efficiency parameters of bovine lactoferrin-tosufloxacin/tosufloxacin-Co 2+ (Ni 2+ ) system are determined and the mechanism of interaction is discussed.

  14. FUSE SPECTROSCOPIC ANALYSIS OF THE SLOWEST SYMBIOTIC NOVA AG PEG DURING QUIESCENCE

    Science.gov (United States)

    Sion, Edward Michael; Godon, Patrick; Katynski, Marcus; Mikolajewska, Joanna

    2018-01-01

    We present a far ultraviolet spectroscopic analysis of the slowest known symbiotic nova AG Peg (MIII giant + hot white dwarf; P_orb = 818.4 days) which underwent a nova explosion in 1850 followed by a very slow decline that did not end until ~ 1996, marking the beginning of queiscence. Eight years of quiescence ended in June 2015, when AG Peg exhibited a Z And-type outburst with an optical amplitude of ~ 3 magnitudes. We have carried out accretion disk and WD photosphere synthetic spectral modeling of a FUSE spectrum (Froning et al. 2014) obtained on June 5.618, 2003 during the quiescence intervai ~ 12 years before the 2015 outburst. The spectrum is heavily affected by ISM absorption as well as strong broad emission lines. We de-reddened the FUSE fluxes with E(B-V) = 0.10 which is the maximum galactic reddening in the direction of AG Peg and took the distance of 800 pc (Kenyon et al. 1993) but used a range of white dwarf masses, surface temperatures and disk inclination angles. Our analysis also incororates archival HST FOS spectra obtained in 1996 at the onset of quiescence, 147 years after the 1850 nova explosion. The results of our analysis are presented and implications are discussed.This work is supported in part by NASA ADP grant NNX17AF36G to Villanova University.

  15. Real time spectroscopic ellipsometry for analysis and control of thin film polycrystalline semiconductor deposition in photovoltaics

    Energy Technology Data Exchange (ETDEWEB)

    Koirala, Prakash; Attygalle, Dinesh; Aryal, Puruswottam; Pradhan, Puja; Chen, Jie [Center for Photovoltaics Innovation and Commercialization and Department of Physics and Astronomy, University of Toledo, Toledo, OH 43606 (United States); Marsillac, Sylvain [Department of Electrical and Computer Engineering, Old Dominion University, Norfolk, VA 23529 (United States); Ferlauto, Andre S.; Podraza, Nikolas J.; Collins, Robert W. [Center for Photovoltaics Innovation and Commercialization and Department of Physics and Astronomy, University of Toledo, Toledo, OH 43606 (United States)

    2014-11-28

    Real time spectroscopic ellipsometry (RTSE) from the near-infrared to ultraviolet has been applied for analysis of the deposition of polycrystalline thin films that form the basis of two key photovoltaic heterojunction configurations, superstrate SnO{sub 2}/CdS/CdTe and substrate Mo/Cu(In{sub 1−x}Ga{sub x})Se{sub 2}/CdS. The focus of this work is to develop capabilities for monitoring and controlling the key steps in the fabrication of these device structures. Analysis of RTSE data collected during sputter deposition of CdS on a rough SnO{sub 2} transparent top contact provides the time evolution of the CdS effective thickness, or film volume per unit substrate area. This thickness includes interface, bulk, and surface roughness layer components and affects the CdS/CdTe heterojunction performance and the quantum efficiency of the solar cell in the blue region of the solar spectrum. Similarly, analysis of RTSE data collected during co-evaporation of Cu(In{sub 1−x}Ga{sub x})Se{sub 2} (CIGS; x ∼ 0.3) on a rough Mo back contact provides the evolution of a second phase of Cu{sub 2−x}Se within the CIGS layer. During the last stage of CIGS deposition, the In, Ga, and Se co-evaporants convert this Cu{sub 2−x}Se phase to CIGS, and RTSE identifies the endpoint, specifically the time at which complete conversion occurs and single-phase, large-grain CIGS is obtained in this key stage. - Highlights: • Real time spectroscopic ellipsometry (RTSE) study of CdS and CuIn{sub 1−x}Ga{sub x}Se{sub 2} (CIGS) films. • RTSE during CdS deposition provides the evolution of the CdS effective thickness. • RTSE for CIGS film enables to measure and control the composition and thickness. • The work leads to the development of optical models for processing steps.

  16. Preparation and spectroscopic analysis of zinc oxide nanorod thin films of different thicknesses

    Directory of Open Access Journals (Sweden)

    Mia Nasrul Haque

    2017-10-01

    Full Text Available Zinc oxide thin films with different thicknesses were prepared on microscopic glass slides by sol-gel spin coating method, then hydrothermal process was applied to produce zinc oxide nanorod arrays. The nanorod thin films were characterized by various spectroscopic methods of analysis. From the images of field emission scanning electron microscope (FESEM, it was observed that for the film thickness up to 200 nm the formed nanorods with wurtzite hexagonal structure were uniformly distributed over the entire surface substrate. From X-ray diffraction analysis it was revealed that the thin films had good polycrystalline nature with highly preferred c-axis orientation along (0 0 2 plane. The optical characterization done by UV-Vis spectrometer showed that all the films had high transparency of 83 % to 96 % in the visible region and sharp cut off at ultraviolet region of electromagnetic spectrum. The band gap of the films decreased as their thickness increased. Energy dispersive X-ray spectroscopy (EDS showed the presence of zinc and oxygen elements in the films and Fourier transform infrared spectroscopy (FT-IR revealed the chemical composition of ZnO in the film.

  17. Optimal methodologies for terahertz time-domain spectroscopic analysis of traditional pigments in powder form

    Science.gov (United States)

    Ha, Taewoo; Lee, Howon; Sim, Kyung Ik; Kim, Jonghyeon; Jo, Young Chan; Kim, Jae Hoon; Baek, Na Yeon; Kang, Dai-ill; Lee, Han Hyoung

    2017-05-01

    We have established optimal methods for terahertz time-domain spectroscopic analysis of highly absorbing pigments in powder form based on our investigation of representative traditional Chinese pigments, such as azurite [blue-based color pigment], Chinese vermilion [red-based color pigment], and arsenic yellow [yellow-based color pigment]. To accurately extract the optical constants in the terahertz region of 0.1 - 3 THz, we carried out transmission measurements in such a way that intense absorption peaks did not completely suppress the transmission level. This required preparation of pellet samples with optimized thicknesses and material densities. In some cases, mixing the pigments with polyethylene powder was required to minimize absorption due to certain peak features. The resulting distortion-free terahertz spectra of the investigated set of pigment species exhibited well-defined unique spectral fingerprints. Our study will be useful to future efforts to establish non-destructive analysis methods of traditional pigments, to construct their spectral databases, and to apply these tools to restoration of cultural heritage materials.

  18. Experimental data base for containment thermalhydraulic analysis

    International Nuclear Information System (INIS)

    Cheng, X.; Bazin, P.; Cornet, P.; Hittner, D.; Jackson, J.D.; Lopez Jimenez, J.; Naviglio, A.; Oriolo, F.; Petzold, H.

    2001-01-01

    This paper describes the joint research project DABASCO which is supported by the European Community under a cost-shared contract and participated by nine European institutions. The main objective of the project is to provide a generic experimental data base for the development of physical models and correlations for containment thermalhydraulic analysis. The project consists of seven separate-effects experimental programs which deal with new innovative conceptual features, e.g. passive decay heat removal and spray systems. The results of the various stages of the test programs will be assessed by industrial partners in relation to their applicability to reactor conditions

  19. A LabVIEW-based electrical bioimpedance spectroscopic data interpreter (LEBISDI) for biological tissue impedance analysis and equivalent circuit modelling

    KAUST Repository

    Bera, Tushar Kanti

    2016-12-05

    Under an alternating electrical signal, biological tissues produce a complex electrical bioimpedance that is a function of tissue composition and applied signal frequencies. By studying the bioimpedance spectra of biological tissues over a wide range of frequencies, we can noninvasively probe the physiological properties of these tissues to detect possible pathological conditions. Electrical impedance spectroscopy (EIS) can provide the spectra that are needed to calculate impedance parameters within a wide range of frequencies. Before impedance parameters can be calculated and tissue information extracted, impedance spectra should be processed and analyzed by a dedicated software program. National Instruments (NI) Inc. offers LabVIEW, a fast, portable, robust, user-friendly platform for designing dataanalyzing software. We developed a LabVIEW-based electrical bioimpedance spectroscopic data interpreter (LEBISDI) to analyze the electrical impedance spectra for tissue characterization in medical, biomedical and biological applications. Here, we test, calibrate and evaluate the performance of LEBISDI on the impedance data obtained from simulation studies as well as the practical EIS experimentations conducted on electronic circuit element combinations and the biological tissue samples. We analyze the Nyquist plots obtained from the EIS measurements and compare the equivalent circuit parameters calculated by LEBISDI with the corresponding original circuit parameters to assess the accuracy of the program developed. Calibration studies show that LEBISDI not only interpreted the simulated and circuitelement data accurately, but also successfully interpreted tissues impedance data and estimated the capacitive and resistive components produced by the compositions biological cells. Finally, LEBISDI efficiently calculated and analyzed variation in bioimpedance parameters of different tissue compositions, health and temperatures. LEBISDI can also be used for human tissue

  20. A LabVIEW-based electrical bioimpedance spectroscopic data interpreter (LEBISDI) for biological tissue impedance analysis and equivalent circuit modelling

    KAUST Repository

    Bera, Tushar Kanti; Jampana, Nagaraju; Lubineau, Gilles

    2016-01-01

    Under an alternating electrical signal, biological tissues produce a complex electrical bioimpedance that is a function of tissue composition and applied signal frequencies. By studying the bioimpedance spectra of biological tissues over a wide range of frequencies, we can noninvasively probe the physiological properties of these tissues to detect possible pathological conditions. Electrical impedance spectroscopy (EIS) can provide the spectra that are needed to calculate impedance parameters within a wide range of frequencies. Before impedance parameters can be calculated and tissue information extracted, impedance spectra should be processed and analyzed by a dedicated software program. National Instruments (NI) Inc. offers LabVIEW, a fast, portable, robust, user-friendly platform for designing dataanalyzing software. We developed a LabVIEW-based electrical bioimpedance spectroscopic data interpreter (LEBISDI) to analyze the electrical impedance spectra for tissue characterization in medical, biomedical and biological applications. Here, we test, calibrate and evaluate the performance of LEBISDI on the impedance data obtained from simulation studies as well as the practical EIS experimentations conducted on electronic circuit element combinations and the biological tissue samples. We analyze the Nyquist plots obtained from the EIS measurements and compare the equivalent circuit parameters calculated by LEBISDI with the corresponding original circuit parameters to assess the accuracy of the program developed. Calibration studies show that LEBISDI not only interpreted the simulated and circuitelement data accurately, but also successfully interpreted tissues impedance data and estimated the capacitive and resistive components produced by the compositions biological cells. Finally, LEBISDI efficiently calculated and analyzed variation in bioimpedance parameters of different tissue compositions, health and temperatures. LEBISDI can also be used for human tissue

  1. Spectroscopic analysis of PMMA/PVC blends containing CoCl2

    Directory of Open Access Journals (Sweden)

    N.S. Alghunaim

    2015-01-01

    Full Text Available Composites of polymethyl methacrylate (PMMA and polyvinyl chloride (PVC polymer blend containing different concentrations (⩽10 wt. of cobalt chloride (CoCl2 were prepared by casting techniques. The changes of the structural, spectroscopic, optical and thermal parameters of the samples are studied using different tools. FT-IR spectroscopy confirmed the complexation between the blends and Co+2-ions. The decrease or increase of IR band intensity with some shifts of other bands suggests an interaction and compatibility between PMMA/PVC blends with CoCl2 take place. The Ultra violet and visible (UV/Vis spectra indicated that the presence of band gap energy depends on increasing of CoCl2 contents. The absorption intensity of the samples doped with CoCl2 becomes faint lower than the pure blend. The values of energy gap for direct and indirect transition decreases with the increase of CoCl2 due to the presence of charge transfer between PMMA/PVC and CoCl2. The thermogravimetric analysis (TGA curves for all the samples have the same behavior and more steps of decomposition were observed. The reduction of mass loss for samples containing CoCl2 compared to the pure blend was observed and it was attributed to crosslink formation between the blend and CoCl2.

  2. NMR spectroscopic and analytical ultracentrifuge analysis of membrane protein detergent complexes

    Directory of Open Access Journals (Sweden)

    Choe Senyon

    2007-11-01

    Full Text Available Abstract Background Structural studies of integral membrane proteins (IMPs are hampered by inherent difficulties in their heterologous expression and in the purification of solubilized protein-detergent complexes (PDCs. The choice and concentrations of detergents used in an IMP preparation play a critical role in protein homogeneity and are thus important for successful crystallization. Results Seeking an effective and standardized means applicable to genomic approaches for the characterization of PDCs, we chose 1D-NMR spectroscopic analysis to monitor the detergent content throughout their purification: protein extraction, detergent exchange, and sample concentration. We demonstrate that a single NMR measurement combined with a SDS-PAGE of a detergent extracted sample provides a useful gauge of the detergent's extraction potential for a given protein. Furthermore, careful monitoring of the detergent content during the process of IMP production allows for a high level of reproducibility. We also show that in many cases a simple sedimentation velocity measurement provides sufficient data to estimate both the oligomeric state and the detergent-to-protein ratio in PDCs, as well as to evaluate the homogeneity of the samples prior to crystallization screening. Conclusion The techniques presented here facilitate the screening and selection of the extraction detergent, as well as help to maintain reproducibility in the detergent exchange and PDC concentration procedures. Such reproducibility is particularly important for the optimization of initial crystallization conditions, for which multiple purifications are routinely required.

  3. Optical spectroscopic analysis for the discrimination of extra-virgin olive-oil (Conference Presentation)

    Science.gov (United States)

    McReynolds, Naomi; Auñón Garcia, Juan M.; Guengerich, Zoe; Smith, Terry K.; Dholakia, Kishan

    2017-02-01

    We present an optical spectroscopic technique, making use of both Raman signals and fluorescence spectroscopy, for the identification of five brands of commercially available extra-virgin olive-oil (EVOO). We demonstrate our technique on both a `bulk-optics' free-space system and a compact device. Using the compact device, which is capable of recording both Raman and fluorescence signals, we achieved an average sensitivity and specificity of 98.4% and 99.6% for discrimination, respectively. Our approach demonstrates that both Raman and fluorescence spectroscopy can be used for portable discrimination of EVOOs which obviates the need to use centralised laboratories and opens up the prospect of in-field testing. This technique may enable detection of EVOO that has undergone counterfeiting or adulteration. One of the main challenges facing Raman spectroscopy for use in quality control of EVOOs is that the oxidation of EVOO, which naturally occurs due to aging, causes shifts in Raman spectra with time, which implies regular retraining would be necessary. We present a potential method of analysis to minimize the effect that aging has on discrimination efficiency; we show that by discarding the first principal component, which contains information on the variations due to oxidation, we can improve discrimination efficiency thus improving the robustness of our technique.

  4. Spectroscopic analysis of bladder cancer tissues using Fourier transform infrared spectroscopy

    Science.gov (United States)

    Al-Muslet, Nafie A.; Ali, Essam E.

    2012-03-01

    Bladder cancer is one of the most common cancers in Africa. It takes several days to reach a diagnosis using histological examinations of specimens obtained by endoscope, which increases the medical expense. Recently, spectroscopic analysis of bladder cancer tissues has received considerable attention as a diagnosis technique due to its sensitivity to biochemical variations in the samples. This study investigated the use of Fourier transform infrared (FTIR) spectroscopy to analyze a number of bladder cancer tissues. Twenty-two samples were collected from 11 patients diagnosed with bladder cancer from different hospitals without any pretreatment. From each patient two samples were collected, one normal and another cancerous. FTIR spectrometer was used to differentiate between normal and cancerous bladder tissues via changes in spectra of these samples. The investigations detected obvious changes in the bands of proteins (1650, 1550 cm-1), lipids (2925, 2850 cm-1), and nucleic acid (1080, 1236 cm-1). The results show that FTIR spectroscopy is promising as a rapid, accurate, nondestructive, and easy to use alternative method for identification and diagnosis of bladder cancer tissues.

  5. Spectroscopic analysis of electron trapping levels in pentacene field-effect transistors

    International Nuclear Information System (INIS)

    Bum Park, Chang

    2014-01-01

    Electron trapping phenomena have been investigated with respect to the energy levels of localized trap states and bias-induced device instability effects in pentacene field-effect transistors. The mechanism of the photoinduced threshold voltage shift (ΔV T ) is presented by providing a ΔV T model governed by the electron trapping. The trap-and-release behaviour functionalized by photo-irradiation also shows that the trap state for electrons is associated with the energy levels in different positions in the forbidden gap of pentacene. Spectroscopic analysis identifies two kinds of electron trap states distributed above and below the energy of 2.5 eV in the band gap of the pentacene crystal. The study of photocurrent spectra shows the specific trap levels of electrons in energy space that play a substantial role in causing device instability. The shallow and deep trapping states are distributed at two centroidal energy levels of ∼1.8 and ∼2.67 eV in the pentacene band gap. Moreover, we present a systematic energy profile of electron trap states in the pentacene crystal for the first time. (paper)

  6. Spectroscopic Observations and Analysis of the Unusual Type Ia SN1999ac

    International Nuclear Information System (INIS)

    Garavini, G.; Aldering, G.; Amadon, A.; Amanullah, R.; Astier, P.; Balland, C.; Blanc, G.; Conley, A.; Dahlen, T.; Deustua, S.E.; Ellis, R.; Fabbro, S.; Fadeyev, V.; Fan, X.; Folatelli, G.; Frye, B.; Gates, E.L.; Gibbons, R.; Goldhaber, G.; Goldman, B.; Goobar, A.; Groom, D.E.; Haissinski, J.; Hardin, D.; Hook, I.; Howell, D.A.; Kent, S.; Kim, A.G.; Knop, R.A.; Kowalski, M.; Kuznetsova, N.; Lee, B.C.; Lidman, C.; Mendez, J.; Miller, G.J.; Moniez, M.; Mouchet, M.; Mourao, A.; Newberg, H.; Nobili, S.; Nugent, P.E.; Pain, R.; Perdereau, O.; Perlmutter, S.; Quimby, R.; Regnault, N.; Rich, J.; Richards, G.T.; Ruiz-Lapuente, P.; Schaefer, B.E.; Schahmaneche, K.; Smith, E.; Spadafora, A.L.; Stanishev, V.; Thomas, R.C.; Walton, N.A.; Wang, L.; Wood-Vasey, W.M.

    2005-01-01

    The authors present optical spectra of the peculiar Type Ia supernova (SN Ia) 1999ac. The data extend from -15 to +42 days with respect to B-band maximum and reveal an event that is unusual in several respects. prior to B-band maximum, the spectra resemble those of SN 1999aa, a slowly declining event, but possess stronger Si II and Ca II signatures (more characteristic of a spectroscopically normal SN). Spectra after B-band maximum appear more normal. The expansion velocities inferred from the Iron lines appear to be lower than average; whereas, the expansion velocity inferred from Calcium H and K are higher than average. The expansion velocities inferred from the Iron lines appear to be lower than average; whereas, the expansion velocity inferred from Calcium H and K are higher than average. The expansion velocities inferred from Si II are among the slowest ever observed, though SN 1999ac is not particularly dim. The analysis of the parameters v 10 (Si II), R(Si II), v, and Δm 15 further underlines the unique characteristics of SN 1999ac. They find convincing evidence of C II λ6580 in the day -15 spectrum with ejection velocity v > 16,000 km s -1 , but this signature disappears by day -9. This rapid evolution at early times highlights the importance of extremely early-time spectroscopy

  7. Constraining reconnection region conditions using imaging and spectroscopic analysis of a coronal jet

    Science.gov (United States)

    Brannon, Sean; Kankelborg, Charles

    2017-08-01

    Coronal jets typically appear as thin, collimated structures in EUV and X-ray wavelengths, and are understood to be initiated by magnetic reconnection in the lower corona or upper chromosphere. Plasma that is heated and accelerated upward into coronal jets may therefore carry indirect information on conditions in the reconnection region and current sheet located at the jet base. On 2017 October 14, the Interface Region Imaging Spectrograph (IRIS) and Solar Dynamics Observatory Atmospheric Imaging Assembly (SDO/AIA) observed a series of jet eruptions originating from NOAA AR 12599. The jet structure has a length-to-width ratio that exceeds 50, and remains remarkably straight throughout its evolution. Several times during the observation bright blobs of plasma are seen to erupt upward, ascending and subsequently descending along the structure. These blobs are cotemporal with footpoint and arcade brightenings, which we believe indicates multiple episodes of reconnection at the structure base. Through imaging and spectroscopic analysis of jet and footpoint plasma we determine a number of properties, including the line-of-sight inclination, the temperature and density structure, and lift-off velocities and accelerations of jet eruptions. We use these properties to constrain the geometry of the jet structure and conditions in reconnection region.

  8. Spectroscopic, microscopic, and internal stress analysis in cadmium telluride grown by close-space sublimation

    International Nuclear Information System (INIS)

    Manciu, Felicia S.; Salazar, Jessica G.; Diaz, Aryzbe; Quinones, Stella A.

    2015-01-01

    High quality materials with excellent ordered structure are needed for developing photovoltaic and infrared devices. With this end in mind, the results of our research prove the importance of a detailed, comprehensive spectroscopic and microscopic analysis in assessing cadmium telluride (CdTe) characteristics. The goal of this work is to examine not only material crystallinity and morphology, but also induced stress in the deposit material. A uniform, selective growth of polycrystalline CdTe by close-space sublimation on patterned Si(111) and Si(211) substrates is demonstrated by scanning electron microscopy images. Besides good crystallinity of the samples, as revealed by both Raman scattering and Fourier transform infrared absorption investigations, the far-infrared transmission data also show the presence of surface optical phonon modes, which is direct evidence of confinement in such a material. The qualitative identification of the induced stress was achieved by performing confocal Raman mapping microscopy on sample surfaces and by monitoring the existence of the rock-salt and zinc-blende structural phases of CdTe, which were associated with strained and unstrained morphologies, respectively. Although the induced stress in the material is still largely due to the high lattice mismatch between CdTe and the Si substrate, the current results provide a direct visualization of its partial release through the relaxation effect at crystallite boundaries and of preferential growth directions of less strain. Our study, thus offers significant value for improvement of material properties, by targeting the needed adjustments in the growth processes. - Highlights: • Assessing the characteristics of CdTe deposited on patterned Si substrates • Proving the utility of confocal Raman microscopy in monitoring the induced stress • Confirming the partial stress release through the grain boundary relaxation effect • Demonstrating the phonon confinement effect in low

  9. Instrumental analysis of bacterial cells using vibrational and emission Moessbauer spectroscopic techniques

    International Nuclear Information System (INIS)

    Kamnev, Alexander A.; Tugarova, Anna V.; Antonyuk, Lyudmila P.; Tarantilis, Petros A.; Kulikov, Leonid A.; Perfiliev, Yurii D.; Polissiou, Moschos G.; Gardiner, Philip H.E.

    2006-01-01

    In biosciences and biotechnology, the expanding application of physicochemical approaches using modern instrumental techniques is an efficient strategy to obtain valuable and often unique information at the molecular level. In this work, we applied a combination of vibrational (Fourier transform infrared (FTIR), FT-Raman) spectroscopic techniques, useful in overall structural and compositional analysis of bacterial cells of the rhizobacterium Azospirillum brasilense, with 57 Co emission Moessbauer spectroscopy (EMS) used for sensitive monitoring of metal binding and further transformations in live bacterial cells. The information obtained, together with ICP-MS analyses for metals taken up by the bacteria, is useful in analysing the impact of the environmental conditions (heavy metal stress) on the bacterial metabolism and some differences in the heavy metal stress-induced behaviour of non-endophytic (Sp7) and facultatively endophytic (Sp245) strains. The results show that, while both strains Sp7 and Sp245 take up noticeable and comparable amounts of heavy metals from the medium (0.12 and 0.13 mg Co, 0.48 and 0.44 mg Cu or 4.2 and 2.1 mg Zn per gram of dry biomass, respectively, at a metal concentration of 0.2 mM in the medium), their metabolic responses differ essentially. Whereas for strain Sp7 the FTIR measurements showed significant accumulation of polyhydroxyalkanoates as storage materials involved in stress endurance, strain Sp245 did not show any major changes in cellular composition. Nevertheless, EMS measurements showed rapid binding of cobalt(II) by live bacterial cells (chemically similar to metal binding by dead bacteria) and its further transformation in the live cells within an hour

  10. Instrumental analysis of bacterial cells using vibrational and emission Moessbauer spectroscopic techniques

    Energy Technology Data Exchange (ETDEWEB)

    Kamnev, Alexander A. [Laboratory of Biochemistry of Plant-Bacterial Symbioses, Institute of Biochemistry and Physiology of Plants and Microorganisms, Russian Academy of Sciences, 410049 Saratov (Russian Federation)]. E-mail: aakamnev@ibppm.sgu.ru; Tugarova, Anna V. [Laboratory of Biochemistry of Plant-Bacterial Symbioses, Institute of Biochemistry and Physiology of Plants and Microorganisms, Russian Academy of Sciences, 410049 Saratov (Russian Federation); Antonyuk, Lyudmila P. [Laboratory of Biochemistry of Plant-Bacterial Symbioses, Institute of Biochemistry and Physiology of Plants and Microorganisms, Russian Academy of Sciences, 410049 Saratov (Russian Federation); Tarantilis, Petros A. [Laboratory of Chemistry, Department of Science, Agricultural University of Athens, 11855 Athens (Greece); Kulikov, Leonid A. [Laboratory of Nuclear Chemistry Techniques, Department of Radiochemistry, Faculty of Chemistry, M.V. Lomonosov Moscow State University, 119992 Moscow (Russian Federation); Perfiliev, Yurii D. [Laboratory of Nuclear Chemistry Techniques, Department of Radiochemistry, Faculty of Chemistry, M.V. Lomonosov Moscow State University, 119992 Moscow (Russian Federation); Polissiou, Moschos G. [Laboratory of Chemistry, Department of Science, Agricultural University of Athens, 11855 Athens (Greece); Gardiner, Philip H.E. [Division of Chemistry, School of Science and Mathematics, Sheffield Hallam University, Sheffield S1 1WB (United Kingdom)

    2006-07-28

    In biosciences and biotechnology, the expanding application of physicochemical approaches using modern instrumental techniques is an efficient strategy to obtain valuable and often unique information at the molecular level. In this work, we applied a combination of vibrational (Fourier transform infrared (FTIR), FT-Raman) spectroscopic techniques, useful in overall structural and compositional analysis of bacterial cells of the rhizobacterium Azospirillum brasilense, with {sup 57}Co emission Moessbauer spectroscopy (EMS) used for sensitive monitoring of metal binding and further transformations in live bacterial cells. The information obtained, together with ICP-MS analyses for metals taken up by the bacteria, is useful in analysing the impact of the environmental conditions (heavy metal stress) on the bacterial metabolism and some differences in the heavy metal stress-induced behaviour of non-endophytic (Sp7) and facultatively endophytic (Sp245) strains. The results show that, while both strains Sp7 and Sp245 take up noticeable and comparable amounts of heavy metals from the medium (0.12 and 0.13 mg Co, 0.48 and 0.44 mg Cu or 4.2 and 2.1 mg Zn per gram of dry biomass, respectively, at a metal concentration of 0.2 mM in the medium), their metabolic responses differ essentially. Whereas for strain Sp7 the FTIR measurements showed significant accumulation of polyhydroxyalkanoates as storage materials involved in stress endurance, strain Sp245 did not show any major changes in cellular composition. Nevertheless, EMS measurements showed rapid binding of cobalt(II) by live bacterial cells (chemically similar to metal binding by dead bacteria) and its further transformation in the live cells within an hour.

  11. Spectroscopic and asteroseismic analysis of the remarkable main-sequence A star KIC 11145123

    Science.gov (United States)

    Takada-Hidai, Masahide; Kurtz, Donald W.; Shibahashi, Hiromoto; Murphy, Simon J.; Takata, Masao; Saio, Hideyuki; Sekii, Takashi

    2017-10-01

    A spectroscopic analysis was carried out to clarify the properties of KIC 11145123 - the first main-sequence star with a directly measured core-to-surface rotation profile - based on spectra observed with the High Dispersion Spectrograph (HDS) of the Subaru telescope. The atmospheric parameters (Teff = 7600 K, log g = 4.2, ξ = 3.1 km s-1 and [Fe/H] = -0.71 dex), the radial and rotation velocities, and elemental abundances were obtained by analysing line strengths and fitting line profiles, which were calculated with a 1D LTE model atmosphere. The main properties of KIC 11145123 are: (1) a low [Fe/H] = -0.71 ± 0.11 dex and a high radial velocity of -135.4 ± 0.2 km s-1. These are remarkable among late-A stars. Our best asteroseismic models with this low [Fe/H] have slightly high helium abundance and low masses of 1.4 M⊙. All of these results strongly suggest that KIC 11145123 is a Population II blue straggler; (2) the projected rotation velocity confirms the asteroseismically predicted slow rotation of the star; (3) comparisons of abundance patterns between KIC 11145123 and Am, Ap, and blue stragglers show that KIC 11145123 is neither an Am star nor an Ap star, but has abundances consistent with a blue straggler. We conclude that the remarkably long 100-d rotation period of this star is a consequence of it being a blue straggler, but both pathways for the formation of blue stragglers - merger and mass loss in a binary system - pose difficulties for our understanding of the exceedingly slow rotation. In particular, we show that there is no evidence of any secondary companion star, and we put stringent limits on the possible mass of any such purported companion through the phase modulation technique.

  12. Editorial: Special Issue on Experimental Vibration Analysis

    Science.gov (United States)

    Serra, Roger

    2018-04-01

    The vibratory analyses are particularly present today in the various fields of industry, from aeronautics to manufacturing, from machining and maintenance to civil engineering, to mention a few areas, which have made this special issue a true need. The International Journal of Mechanics & Industry compiles a Special Issue on Experimental Vibration Analysis. More than thirty manuscripts were received by the international scientific committee on the 6th congress AVE2016 and only eight papers have been selected after completing a careful and rigorous peer-review process for the Special Issue, which are briefly summarized below.

  13. Gas Chromatography-Mass Spectroscopic (GC-MS) Analysis of n ...

    African Journals Online (AJOL)

    1Department of Pharmacognosy and Phytotherapy, 2Department of Pharmaceutics and Pharmaceutical Technology, University of Port Harcourt, Nigeria ... tuber-regium (synonym Pleurotus tuber regium) using gas chromatography-mass spectroscopic (GC- ... Department of Plant Science and Biotechnology,. University of ...

  14. AN IMPROVED SPECTROSCOPIC ANALYSIS OF DA WHITE DWARFS FROM THE SLOAN DIGITAL SKY SURVEY DATA RELEASE 4

    International Nuclear Information System (INIS)

    Tremblay, P.-E.; Bergeron, P.; Gianninas, A.

    2011-01-01

    We present an improved spectroscopic and photometric analysis of hydrogen-line DA white dwarfs from the Sloan Digital Sky Survey Data Release 4 (SDSS DR4) based on model atmospheres that include improved Stark broadening profiles with non-ideal gas effects. We also perform a careful visual inspection of all spectroscopic fits with high signal-to-noise ratios (S/Ns > 12) and present improved atmospheric parameters (T eff and log g) for each white dwarf. Through a comparison of spectroscopic and photometric temperatures, we report the discovery of 35 DA+DB/DC double degenerate candidates and two helium-rich DA stars. We also determine that a cutoff at S/N = 15 optimizes the size and quality of the sample for computing the mean mass of DA white dwarfs, for which we report a value of 0.613 M sun . We compare our results to previous analyses of the SDSS DR4 and find a good agreement if we account for the shift produced by the improved Stark profiles. Finally, the properties of DA white dwarfs in the SDSS are weighed against those of the Villanova White Dwarf Catalog sample of Gianninas et al. We find systematically lower masses (by about 3% on average), a difference that we trace back to the data reduction procedure of the SDSS. We conclude that a better understanding of these differences will be important to determine the absolute temperature scale and mean mass of DA white dwarfs.

  15. HTC Experimental Program: Validation and Calculational Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Fernex, F.; Ivanova, T.; Bernard, F.; Letang, E. [Inst Radioprotect and Surete Nucl, F-92262 Fontenay Aux Roses (France); Fouillaud, P. [CEA Valduc, Serv Rech Neutron and Critcite, 21 - Is-sur-Tille (France); Thro, J. F. [AREVA NC, F-78000 Versailles (France)

    2009-05-15

    In the 1980's a series of the Haut Taux de Combustion (HTC) critical experiments with fuel pins in a water-moderated lattice was conducted at the Apparatus B experimental facility in Valduc (Commissariat a I'Energie Atomique, France) with the support of the Institut de Radioprotection et de Surete Nucleaire and AREVA NC. Four series of experiments were designed to assess profit associated with actinide-only burnup credit in the criticality safety evaluation for fuel handling, pool storage, and spent-fuel cask conditions. The HTC rods, specifically fabricated for the experiments, simulated typical pressurized water reactor uranium oxide spent fuel that had an initial enrichment of 4. 5 wt% {sup 235}U and was burned to 37.5 GWd/tonne U. The configurations have been modeled with the CRISTAL criticality package and SCALE 5.1 code system. Sensitivity/uncertainty analysis has been employed to evaluate the HTC experiments and to study their applicability for validation of burnup credit calculations. This paper presents the experimental program, the principal results of the experiment evaluation, and modeling. The HTC data applicability to burnup credit validation is demonstrated with an example of spent-fuel storage models. (authors)

  16. Investigating Functional Extension of Optical Coherence Tomography for Spectroscopic Analysis of Blood Oxygen Saturation

    Science.gov (United States)

    Chen, Siyu

    Over the past two decades, optical coherence tomography (OCT) has been successfully applied to various fields of biomedical researching and clinical studies, including cardiology, urology, dermatology, dentistry, oncology, and most successfully, ophthalmology. This dissertation seeks to extend the current OCT practice, which is still largely morphology-based, into a new dimension, functional analysis of metabolic activities in vivo. More specifically, the investigation is focused on retrieving blood oxygen saturation (sO2) using intrinsic hemoglobin optical absorption contrast. Most mammalian cells rely on aerobic respiration to support cellular function, which means they consume oxygen to create adenosine triphosphate (ATP). Metabolic rate of oxygen (MRO2), a key hemodynamic parameter, characterizes how much oxygen is consumed during a given period of time, reflecting the metabolic activity of the target tissue. For example, retinal neurons are highly active and almost entirely rely on the moment-to-moment oxygen supply from retinal circulations. Thus, variation in MRO2 reveals the instantaneous activity of these neurons, shedding light on the physiological and pathophysiological change of cellular functions. Eventually, measuring MRO2 can potentially provide a biomarker for early-stage disease diagnosis, and serve as one benchmark for evaluating effectiveness of medical intervention during disease management. Essential in calculating MRO2, blood sO2 measurements using spectroscopic OCT analysis has been attempted as early as 2003. OCT is intrinsically sensitive to the blood optical absorption spectrum due to its wide-band illumination and detection scheme relying on back-scattered photon. However, accurate retrieval of blood sO2 using conventional near infrared (NIR) OCT systems in vivo has remained challenging. It was not until the development of OCT systems using visible light illumination (vis-OCT) when accurate measurement of blood sO2 was reported in live

  17. Synthesis, spectroscopic investigations, DFT studies, molecular docking and antimicrobial potential of certain new indole-isatin molecular hybrids: Experimental and theoretical approaches

    Science.gov (United States)

    Almutairi, Maha S.; Zakaria, Azza S.; Ignasius, P. Primsa; Al-Wabli, Reem I.; Joe, Isaac Hubert; Attia, Mohamed I.

    2018-02-01

    Indole-isatin molecular hybrids 5a-i have been synthesized and characterized by different spectroscopic methods to be evaluated as new antimicrobial agents against a panel of Gram positive bacteria, Gram negative bacteria, and moulds. Compound 5h was selected as a representative example of the prepared compounds 5a-i to perform computational investigations. Its vibrational properties have been studied using FT-IR and FT-Raman with the aid of density functional theory approach. The natural bond orbital analysis as well as HOMO and LUMO molecular orbitals investigations of compound 5h were carried out to explore its possible intermolecular delocalization or hyperconjugation and its possible interactions with the target protein. Molecular docking of compound 5h predicted its binding mode with the fungal target protein.

  18. Dealing with inaccuracies in the analysis on solvent-induced swelling of transparent thin films using in situ spectroscopic ellipsometry in the visible wavelength range

    NARCIS (Netherlands)

    Tempelman, Kristianne; Kappert, Emiel; Raaijmaker, Michiel J.T.; Wormeester, Herbert; Benes, Nieck Edwin

    2016-01-01

    The accuracy of spectroscopic ellipsometry studies of transparent polymer films in the visible wavelength range is greatly reduced in the presence of a liquid ambient. The relatively high refractive index of a liquid ambient strongly amplifies the effects of experimental non-idealities, such as

  19. The design and application of a new Bassett-type diamond anvil cell for spectroscopic analysis of supercritical aqueous solutions

    International Nuclear Information System (INIS)

    Anderson, A.J.; Meredith, P.R.; Bassett, W.A.; Mayanovic, R.A.; Benmore, C.

    2010-01-01

    The Bassett-type hydrothermal diamond anvil cell has been modified to facilitate direct x-ray and Raman spectroscopic analysis of aqueous solutions and/or coexisting solid samples at temperatures and pressures above the critical point of water. The new cell provides more sample-detector geometry options for x-ray micro beam analysis and the reduced size of the cell affords a smaller working distance (≥ 14 mm) required for better Raman spectroscopic analysis and microscopic inspection. A shallow recess (300 × 300 × 26.5 μm) milled into one of the diamond anvils is used instead of a metal gasket to contain the aqueous solution. These modifications significantly improve our ability to directly monitor the composition and structure of supercritical fluids and have eliminated the problem of contamination due to the reaction of a metal gasket with supercritical water. The use of the modified hydrothermal diamond anvil cell to characterize the MoO 3 -H 2 O system up to 500 o C will be discussed. (author)

  20. Analysis of the interaction between experimental and applied behavior analysis.

    Science.gov (United States)

    Virues-Ortega, Javier; Hurtado-Parrado, Camilo; Cox, Alison D; Pear, Joseph J

    2014-01-01

    To study the influences between basic and applied research in behavior analysis, we analyzed the coauthorship interactions of authors who published in JABA and JEAB from 1980 to 2010. We paid particular attention to authors who published in both JABA and JEAB (dual authors) as potential agents of cross-field interactions. We present a comprehensive analysis of dual authors' coauthorship interactions using social networks methodology and key word analysis. The number of dual authors more than doubled (26 to 67) and their productivity tripled (7% to 26% of JABA and JEAB articles) between 1980 and 2010. Dual authors stood out in terms of number of collaborators, number of publications, and ability to interact with multiple groups within the field. The steady increase in JEAB and JABA interactions through coauthors and the increasing range of topics covered by dual authors provide a basis for optimism regarding the progressive integration of basic and applied behavior analysis. © Society for the Experimental Analysis of Behavior.

  1. DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole

    DEFF Research Database (Denmark)

    Radula-Janik, Klaudia; Kupka, Teobald; Ejsmont, Krzysztof

    2016-01-01

    The first report on crystal and molecular structure of 3,6-diiodo-9-ethyl-9H-carbazole is presented. Experimental room-temperature X-ray and 13C chemical shift studies were supported by advanced theoretical calculations using density functional theory (DFT). The 13C nuclear magnetic shieldings were...... predicted at the non-relativistic and relativistic level of theory using the zeroth-order regular approximation (ZORA). Theoretical relativistic calculations of chemical shifts of carbons C3 and C6, directly bonded to iodine atoms, produced a reasonable agreement with experiment (initial deviation from...

  2. Theory of stellar atmospheres an introduction to astrophysical non-equilibrium quantitative spectroscopic analysis

    CERN Document Server

    Hubeny, Ivan

    2015-01-01

    This book provides an in-depth and self-contained treatment of the latest advances achieved in quantitative spectroscopic analyses of the observable outer layers of stars and similar objects. Written by two leading researchers in the field, it presents a comprehensive account of both the physical foundations and numerical methods of such analyses. The book is ideal for astronomers who want to acquire deeper insight into the physical foundations of the theory of stellar atmospheres, or who want to learn about modern computational techniques for treating radiative transfer in non-equilibrium situations. It can also serve as a rigorous yet accessible introduction to the discipline for graduate students.

  3. Purged window apparatus. [On-line spectroscopic analysis of gas flow systems

    Science.gov (United States)

    Ballard, E.O.

    1982-04-05

    A purged window apparatus is described which utilizes tangentially injected heated purge gases in the vicinity of electromagnetic radiation transmitting windows and a tapered external mounting tube to accelerate these gases to provide a vortex flow on the window surface and a turbulent flow throughout the mounting tube thereby preventing backstreaming of flowing gases under investigation in a chamber to which a plurality of similar purged apparatus is attached with the consequent result that spectroscopic analyses can be undertaken for lengthy periods without the necessity of interrupting the flow for cleaning or replacing the windows due to contamination.

  4. Multi-spectroscopic studies on the interaction of human serum albumin with astilbin: Binding characteristics and structural analysis

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jin; Li, Shuang; Peng, Xialian; Yu, Qing [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China); Bian, Hedong, E-mail: gxnuchem312@yahoo.com.cn [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China); Huang, Fuping [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China); Liang, Hong, E-mail: lianghongby@yahoo.com.cn [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China)

    2013-04-15

    Five spectroscopic techniques were used to investigate the interaction of astilbin (ASN) with human serum albumin (HSA). UV–vis absorption measurements prove that ASN–HSA complex can be formed. The analysis of fluorescence spectra reveal that in the presence of ASN, quenching mechanism of HSA is considered as static quenching. The quenching rate constant k{sub q}, K{sub SV} and the binding constant K were estimated. According to the van't Hoff equation, the thermodynamic parameters enthalpy change (ΔΗ) and entropy change (ΔS) were calculated to be −12.94 kJ mol{sup −1} and 35.92 J mol{sup −1} K{sup −1}, respectively. These indicate that the hydrophobic interaction is the major forces between ASN and HSA, but the hydrogen bond interaction cannot be excluded. The changes in the secondary structure of HSA which was induced by ASN were determined by circular dichroism (CD), Fourier transform infrared spectroscopy (FT-IR) and Raman spectroscopy. -- Graphical abstract: In this paper, the interaction of HSA with ASN was systematically studied under simulated physiological conditions by using UV–vis absorption, CD, FT-IR, fluorescence and Raman spectroscopic approaches. The quenching constant k{sub q}, K{sub SV} and the binding constant K were estimated. The changes in the secondary structure of HSA were studied by Circular dichroism (CD), Fourier transform infrared spectroscopy (FT-IR) and Raman spectroscopy. The UV–visible absorption spectra of HSA in the absence and presence of different concentration of ASN (1) and fluorescence spectra of HSA in the absence and the presence of ASN (2). Highlights: ► Interaction of ASN and HSA has been studied by five spectroscopic techniques. ► Hydrophobic interaction is the major forces between ASN and HSA. ► Binding of ASN induced the changes in the secondary structure of HSA.

  5. Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure.

    Science.gov (United States)

    Dimitrić Marković, Jasmina M; Marković, Zoran S; Milenković, Dejan; Jeremić, Svetlana

    2011-12-01

    This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm(-1) wavenumber region. This region involves a combination of the CO, C2C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm(-1) range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm(-1) is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy. Copyright © 2011 Elsevier B.V. All rights reserved.

  6. Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure

    Science.gov (United States)

    Dimitrić Marković, Jasmina M.; Marković, Zoran S.; Milenković, Dejan; Jeremić, Svetlana

    2011-12-01

    This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm -1 wavenumber region. This region involves a combination of the C dbnd O, C2 dbnd C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm -1 range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm -1 is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy.

  7. Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method

    Science.gov (United States)

    Muthu, S.; Prabhakaran, A.

    2014-08-01

    In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title compound were recorded in the region 4000 cm-1 to 100 cm-1 and 4000 cm-1 to 400 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of TA in the ground state have been calculated by using density functional theory (DFT) B3LYP method with standard 6-31G(d,p) basis set. The scaled theoretical wavenumber showed very good agreement with the experimental values. The vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that 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 electrostatic potential mapped onto an isodensity surface has been obtained. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase.

  8. Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study.

    Science.gov (United States)

    Jović, Ozren; Smolić, Tomislav; Primožič, Ines; Hrenar, Tomica

    2016-04-19

    The aim of this study was to investigate the feasibility of FTIR-ATR spectroscopy coupled with the multivariate numerical methodology for qualitative and quantitative analysis of binary and ternary edible oil mixtures. Four pure oils (extra virgin olive oil, high oleic sunflower oil, rapeseed oil, and sunflower oil), as well as their 54 binary and 108 ternary mixtures, were analyzed using FTIR-ATR spectroscopy in combination with principal component and discriminant analysis, partial least-squares, and principal component regression. It was found that the composition of all 166 samples can be excellently represented using only the first three principal components describing 98.29% of total variance in the selected spectral range (3035-2989, 1170-1140, 1120-1100, 1093-1047, and 930-890 cm(-1)). Factor scores in 3D space spanned by these three principal components form a tetrahedral-like arrangement: pure oils being at the vertices, binary mixtures at the edges, and ternary mixtures on the faces of a tetrahedron. To confirm the validity of results, we applied several cross-validation methods. Quantitative analysis was performed by minimization of root-mean-square error of cross-validation values regarding the spectral range, derivative order, and choice of method (partial least-squares or principal component regression), which resulted in excellent predictions for test sets (R(2) > 0.99 in all cases). Additionally, experimentally more demanding gas chromatography analysis of fatty acid content was carried out for all specimens, confirming the results obtained by FTIR-ATR coupled with principal component analysis. However, FTIR-ATR provided a considerably better model for prediction of mixture composition than gas chromatography, especially for high oleic sunflower oil.

  9. Interaction of tea polyphenols with serum albumins: A fluorescence spectroscopic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Bose, Adity, E-mail: adityc17j@gmail.com

    2016-01-15

    Interactions of some tea polyphenols, namely (−) Catechin (C), (−)-epicatechin (EC), (–) epicatechin-3-gallate (ECG), (−)-epigallocatechin (EGC) and (−)-epigallocatechin-3-gallate (EGCG) are outlined with the serum albumin proteins. These interactions had all resulted in binding with the proteins with a concomitant static quenching of the protein fluorescence. A fluorescence technique has been considered as the tool to comprehend the polyphenol–protein interactions mainly and simultaneously other spectroscopic techniques used to verify the results have been discussed. In this mini review the different types of equations usually employed to calculate the binding constant values have been outlined, namely, modified Stern Volmer plot, Scatchard plot and Lineweaver Burk equation, with their corresponding results. The n values (number of binding sites) had always been close to unity suggesting a 1:1 complexation with the polyphenols and the protein. A structural change in the polyphenols has been found to alter the binding constant value and the galloyl moiety attached to the C ring of the polyphenols have been found to play a crucial role in this regard. It has been found that an increase in galloyl moiety increases binding of the catechins with proteins. - Highlights: • Review on interactions of some tea polyphenols with the serum albumin proteins. • Tea polyphenols include Catechin, epigallocatechin-3-gallate, epigallocatechin, epicatechin-3-gallate and epicatechin. • Fluorescence spectroscopic technique is mainly outlined. • Binding constant studies have been given importance. • Galloyl moiety in the C ring is crucial in increasing binding constant.

  10. Spectroscopic analysis of radiation-generated changes in tensile properties of a polyetherimide film

    International Nuclear Information System (INIS)

    Long, E.R. Jr.; Long, S.A.T.

    1985-05-01

    The effects of electron radiation on Ultem, a polyetherimide were studied for doses from 2 x 10 to the 9th power to 6 x 10 to the 9th power rad. Specimens were studied for tensile property testing and for electron paramagnetic resonance and infrared spectroscopic measurements of molecular structure. A Faraday cup design and a method for remote temperature measurement were developed. The spectroscopic data show that radiation caused dehydrogenation of methyl groups, rupture of main-chain ether linkage, and opening of imide rings, all to form radicals and indicate that the so-formed atomic hydrogen attached to phenyl radicals, but not to phenoxyl radicals, which would have formed hydroxyls. The observed decays of the radiation-generated phenoxyl, gem-dimethyl, and carbonyl radicals were interpreted as a combining of the radicals to form crosslinking. This crosslinking is the probable cause of the major reduction in the elongation of the tensile specimens after irradiation. Subsequent classical solubility tests indicate that the irradiation caused massive crosslinking

  11. Surface-enhanced Raman spectroscopic studies of the Au-pentacene interface: a combined experimental and theoretical investigation.

    Science.gov (United States)

    Adil, D; Guha, S

    2013-07-28

    It has recently been shown [D. Adil and S. Guha, J. Phys. Chem. C 116, 12779 (2012)] that a large enhancement in the Raman intensity due to surface-enhanced Raman scattering (SERS) is observed from pentacene when probed through the Au contact in organic field-effect transistors (OFET) structures. Here, the SERS spectrum is shown to exhibit a high sensitivity to disorder introduced in the pentacene film by Au atoms. The Raman signature of the metal-semiconductor interface in pentacene OFETs is calculated with density-functional theory by explicitly considering the Au-pentacene interaction. The observed enhancement in the 1380 cm(-1) and the 1560 cm(-1) regions of the experimental Raman spectrum of pentacene is successfully modeled by Au-pentacene complexes, giving insights into the nature of disorder in the pentacene sp(2) network. Finally, we extend our previous work on high-operating voltage pentacene OFETs to low-operating voltage pentacene OFETs. No changes in the SERS spectra before and after subjecting the OFETs to a bias stress are observed, concurrent with no degradation in the threshold voltage. This shows that bias stress induced performance degradation is, in part, caused by field-induced structural changes in the pentacene molecule. Thus, we confirm that the SERS spectrum can be used as a visualization tool for correlating transport properties to structural changes, if any, in organic semiconductor based devices.

  12. Ames S-32 O-16 O-18 Line List for High-Resolution Experimental IR Analysis

    Science.gov (United States)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2016-01-01

    By comparing to the most recent experimental data and spectra of the SO2 628 ?1/?3 bands (see Ulenikov et al., JQSRT 168 (2016) 29-39), this study illustrates the reliability and accuracy of the Ames-296K SO2 line list, which is accurate enough to facilitate such high-resolution spectroscopic analysis. The SO2 628 IR line list is computed on a recently improved potential energy surface (PES) refinement, denoted Ames-Pre2, and the published purely ab initio CCSD(T)/aug-cc-pVQZ dipole moment surface. Progress has been made in both energy level convergence and rovibrational quantum number assignments agreeing with laboratory analysis models. The accuracy of the computed 628 energy levels and line list is similar to what has been achieved and reported for SO2 626 and 646, i.e. 0.01-0.03 cm(exp -1) for bands up to 5500 cm(exp -1). During the comparison, we found some discrepancies in addition to overall good agreements. The three-IR-list based feature-by-feature analysis in a 0.25 cm(exp -1) spectral window clearly demonstrates the power of the current Ames line lists with new assignments, correction of some errors, and intensity contributions from varied sources including other isotopologues. We are inclined to attribute part of detected discrepancies to an incomplete experimental analysis and missing intensity in the model. With complete line position, intensity, and rovibrational quantum numbers determined at 296 K, spectroscopic analysis is significantly facilitated especially for a spectral range exhibiting such an unusually high density of lines. The computed 628 rovibrational levels and line list are accurate enough to provide alternatives for the missing bands or suspicious assignments, as well as helpful to identify these isotopologues in various celestial environments. The next step will be to revisit the SO2 828 and 646 spectral analyses.

  13. Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method

    Science.gov (United States)

    Mıhçıokur, Özlem; Özpozan, Talat

    2017-12-01

    Oxindole and its derivatives have wide applications in different industries such as in synthetic & natural fibers, dyes for hair and plastic materials in addition to their biological importance. In the present study, one of the oxindole derivatives, N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (Sunitinib), which is used as an anti-cancer drug, was investigated in terms of structural, vibrational spectroscopic and theoretical analysis. The calculations have been performed for gaseous, aqueous and DMSO phases, respectively. Potential Energy Surface (PES) scan has been carrried out to obtain the most stable structures of all the phases of the title molecule using B3LYP/6-31G(d,p) level and the geometrical variations among them are discussed. The solvent effect for Sunitinib in aqueous and DMSO phases have been performed by means of the self-consistent recognition reaction field (SCRF) method as implemented in the integral equation formalism polarized continuum model (IEFPCM). On the other hand, NBO analysis has been carried out to understand probable hydrogen bonding sites and charge transfers. Additionally, the HOMO and the LUMO energies are calculated using B3LYP/6-31G(d,p) to determine the intra molecular charge transfers (ICT) within the molecule and the kinetic stabilities for each phases. The molecular electrostatic potential surface (MESP) has been plotted over the optimized structure to estimate the reactive sites of electrophilic and nucleophilic attacks regarding Sunitinib molecule. The potential energy distribution (PED) has been calculated using VEDA4 program and vibrational assignments of the experimental spectra (IR & Raman) have been elucidated by means of the calculated vibrational spectra. The observed vibrational spectra of Sunitinib is compared with the calculated spectra obtained by using B3LYP functional both with 6-31G(d,p) and 6-311++G(d,p) basis sets. Theoretical results

  14. SPECTROSCOPIC ANALYSIS OF FIVE PHYLOGENETICALLY DISTANT FUNGI (DIVISION: ASCOMYCETE FROM VELLAR ESTUARY, SOUTHEAST COAST OF INDIA – A PILOT STUDY

    Directory of Open Access Journals (Sweden)

    Jayachandran Subburaj

    2013-04-01

    Full Text Available Fungal taxonomy is dynamically driven towards controversial discipline that consequently requires changes in nomenclature. Scarcity of microbiological expertise particularly for marine fungi is another major setback for these taxonomical differences. Here, five different species pharmacologically important marine fungi under Division Ascomycete were studied for their spectral variation. This work verified the practical applicability of FT-IR microspectroscopy technique for early and rapid identification of these species based on the spectral data showed striking difference with their major biomolecules such as lipids, proteins and nucleic acids produced by them. Spectra of all the species showed striking differences while individual peaks of each spectrum are parallel to each other in their respective spectral regions. Aspergillus oryzae have intense peaks in the lipid and nucleic acid spectral region and moderate bands in the amide spectrum. Phoma herbarum and Trichoderma piluliferum showed intense peaks in the protein spectral region but moderate peaks in the lipid and nucleic acid regions. Hypocrea lixii and Meyerozyma guilliermandii have less intense peaks in all the five spectral regions. This unique spectral representation is concordant with the cluster analysis dendrogram by minimum variance statistical method where low spectroscopic distance was found between H. lixii and M. guilliermondii whereas a higher spectroscopic distance was found between P. herbarum and T. piluliferum. FTIR spectroscopy delivers a combined advantage for efficient fungal classification as well as simultaneous visualization of chemical composition of samples as evident from this study.

  15. Morphological and spectroscopic analysis of cellulose nanocrystals extracted from oil palm empty fruit bunch fiber

    Energy Technology Data Exchange (ETDEWEB)

    Dasan, Y. K., E-mail: aamir.bhat@petronas.com.my; Bhat, A. H., E-mail: aamir.bhat@petronas.com.my [Department of Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, 31750, Bandar Seri Iskandar, Perak (Malaysia); Faiz, A., E-mail: faizahmad@petronas.com.my [Department of Mechanical Engineering, Universiti Teknologi PETRONAS, 31750, Bandar Seri Iskandar, Perak (Malaysia)

    2015-07-22

    This work evaluates the use of oil palm empty fruit bunch (OPEFB) fiber as a source of cellulose to obtain nanocrystalline cellulose (CNC) by acid hydrolysis reaction. The raw OPEFB fibers were pretreated with aqueous Sodium hydroxide at 80°C followed by bleaching treatment and further hydrolyzed with Sulphuric acid at 45°C with limited range of hydrolysis time and acid concentration. The resulting CNC’s were characterized for spectroscopic, crystallographic and morphological properties using Fourier Transform Infrared Spectroscopy (FTIR), X-ray Diffractometer (XRD), Transmission Electron Microscope (TEM) and Atomic Force Microscopy (AFM). Finding of this study shows that the properties of CNC’s are strongly dependent on the hydrolysis time and acid concentration.

  16. Simple preparation of new N-aryl-N-(3-indolmethyl acetamides and their spectroscopic analysis

    Directory of Open Access Journals (Sweden)

    José A. Henao

    2009-12-01

    Full Text Available To prepare new indolic molecules and characterize them by spectroscopic methods. Materials and methods: All reagentswere purchased from Aldrich, commercial grade. The purity of the products and the composition of the reaction mixtures were monitoredby thin layer chromatography over Silufol UV254 0.25 mm-thick chromatoplates. Product isolation and purification were performed bycolumn chromatography (SiO2, using ethyl acetate-petroleum ether mixtures as eluents. Results. The synthesis of new N-aryl-N-(3-indolmethyl acetamides based on first step iminization reaction of indol-3-carbaldehyde is accomplished. The structures of the C-3substituted indoles were confirmed by 1H-NMR and 13C-NMR studies supported by inverse-detected 2D NMR experiments and alsothrough monocrystal X-ray diffraction. Conclusions. An efficient, economic, and fast synthetic route was designed to the construction ofthe N-aryl-N-(3-indolmethyl acetamides, structural analogues of some alkaloids.

  17. Ethyl 2,6-Dimethoxybenzoate: Synthesis, Spectroscopic and X-ray Crystallographic Analysis

    Directory of Open Access Journals (Sweden)

    Jonathan M. White

    2012-05-01

    Full Text Available The acid catalyzed esterification of 2,6-dimethoxybenzoic acid (1 in the presence of absolute ethanol afforded ethyl 2, 6-dimethoxybenzoate (2. The structure of the resulting compound was supported by spectroscopic data and unambiguously confirmed by single crystal X-ray diffraction studies. The title compound crystallized in the triclinic space group P ī with unit cell parameters a = 8.5518(3 Å, b = 10.8826(8 Å, c = 11.9939(6 Å, α = 101.273(5°, β = 98.287(3°, γ = 94.092(4°, V = 1077.54(10 Å3, Z = 4, Dc = 1.296 Mg/m3, F(000 = 448 and μ = 0.098 mm−1. Compound (2 crystallizes with two molecules in the asymmetric unit with similar conformations.

  18. Raman spectroscopic analysis of the Maya wall paintings in Ek'Balam, Mexico

    Science.gov (United States)

    Vandenabeele, P.; Bodé, S.; Alonso, A.; Moens, L.

    2005-08-01

    Raman spectroscopy has been applied to the examination of wall painting fragments from the archaeological site of Ek'Balam (Yucatán, Mexico). Thirty-three samples have been studied, all originating from room 23 of the Acropolis, and being representative of the painting technique at Ek'Balam during the late Classic Maya period. Several pigments such as haematite, calcite, carbon, cinnabar and indigo were identified in these samples. The latter pigment was presumed to be present as 'Maya blue', which is an intercalation product of indigo and palygorskite clay. The observed Raman spectra are reported and some band assignments have been made. This survey is the first Raman spectroscopic examination of a whole set of pigments in archaeological Maya wall painting fragments.

  19. Infrared spectroscopic analysis of the effects of simulated space radiation on a polyimide

    Science.gov (United States)

    Ferl, J. E.; Long, E. R., Jr.

    1981-01-01

    Infrared spectroscopic techniques have been used to study the effects of electron radiation on the polyimide PMDA-p,p-prime- ODA. The radiation exposures were made at various dose rates, for a total dose approximately equal to that for 30 years of exposure to electron radiation in geosynchronous earth orbit. At high dose rates the major effect was probably the formation of a polyisoimide or a charged quaternary amine, and at the low dose rates the effect was a reduction in the amount or aromatic ether linkage. In addition, the effects of dose rate for a small total dose were studied. Elevated temperatures occurred at high dose rates and were, in part, probably the cause of the radiation product. The data suggest that dose rates for accelerated simulations of the space environment should not exceed 100,000 rads/sec.

  20. SPECTROSCOPIC ANALYSIS OF AN EIT WAVE/DIMMING OBSERVED BY HINODE/EIS

    International Nuclear Information System (INIS)

    Chen, F.; Ding, M. D.; Chen, P. F.

    2010-01-01

    EUV Imaging Telescope (EIT) waves are a wavelike phenomenon propagating outward from the coronal mass ejection source region, with expanding dimmings following behind. We present a spectroscopic study of an EIT wave/dimming event observed by the Hinode/Extreme-ultraviolet Imaging Spectrometer. Although the identification of the wave front is somewhat affected by the pre-existing loop structures, the expanding dimming is well defined. We investigate the line intensity, width, and Doppler velocity for four EUV lines. In addition to the significant blueshift implying plasma outflows in the dimming region as revealed in previous studies, we find that the widths of all four spectral lines increase at the outer edge of the dimmings. We illustrate that this feature can be well explained by the field line stretching model, which claims that EIT waves are apparently moving brightenings that are generated by the successive stretching of the closed field lines.

  1. Quantum chemical and spectroscopic analysis of calcium hydroxyapatite and related materials

    International Nuclear Information System (INIS)

    Khavryuchenko, V.D.; Khavryuchenko, O.V.; Lisnyak, V.V.

    2007-01-01

    Amorphous calcium hydroxyapatite was examined by vibrational spectroscopy (Raman and infra-red (IR)) and quantum chemical simulation techniques. The structures and vibrational (IR, Raman and inelastic neutron scattering) spectra of PO 4 3- ion, Ca 3 (PO 4 ) 2 , [Ca 3 (PO 4 ) 2 ] 3 , Ca 5 (PO 4 ) 3 OH, CaHPO 4 , [CaHPO 4 ] 2 , Ca 3 (PO 4 ) 2 .H 2 O, Ca 3 (PO 4 ) 2 .2H 2 O and Ca 3 (PO 4 ) 2 .3H 2 O clusters were quantum chemically simulated at ab initio and semiempirical levels of approximation. A complete coordinate analysis of the vibrational spectra was performed. The comparison of the theoretically simulated spectra with the experimental ones allows to identify correctly the phase composition of the amorphous calcium hydroxyapatite and related materials. The shape of the bands in the IR spectra of the hydroxoapatite can be used in order to characterize the structural properties of the material, e.g., the PO 4 3- ion status, the degree of hydrolysis of the material and the presence of hydrolysis products. - Graphical abstract: The structure of the quantum chemically optimized Ca 5 (PO 4 ) 3 (OH) cluster, which was used for vibrations spectra simulation

  2. A combined experimental and computational study of 3-bromo-5-(2,5-difluorophenyl) pyridine and 3,5-bis(naphthalen-1-yl)pyridine: Insight into the synthesis, spectroscopic, single crystal XRD, electronic, nonlinear optical and biological properties

    Science.gov (United States)

    Ghiasuddin; Akram, Muhammad; Adeel, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Asghar, Muhammad Adnan; Ullah, Malik Aman; Iqbal, Muhammad

    2018-05-01

    Carbon-carbon coupling play a vital role in the synthetic field of organic chemistry. Two novel pyridine derivatives: 3-bromo-5-(2,5-difluorophenyl)pyridine (1) and 3,5-bis(naphthalen-1-yl)pyridine (2) were synthesized via carbon-carbon coupling, characterized by XRD, spectroscopic techniques and also investigated by using density functional theory (DFT). XRD data and optimized DFT studies are found to be in good correspondence with each other. The UV-Vis analysis of compounds under study i.e. (1) and (2) was obtained by using "TD-DFT/B3LYP/6-311 + G(d,p)" level of theory to explain the vertical transitions. Calculated FT-IR and UV-Vis results are found to be in good agreement with experimental FT-IR and UV-Vis findings. Natural bond orbital (NBO) study was performed using B3LYP/6-311 + G(d,p) level to find the most stable molecular structure of the compounds. Frontier molecular orbital (FMO) analysis were performed at B3LYP/6-311 + G(d,p) level of theory, which indicates that the molecules might be bioactive. Moreover, the bioactivity of compounds (1) and (2) have been confirmed by the experimental activity in terms of zones of inhibition against bacteria and fungus. Chemical reactivity of compounds (1) and (2) was indicated by mapping molecular electrostatic potential (MEP) over the entire stabilized geometries of the compounds under study. The nonlinear optical properties were computed with B3LYP/6-311 + G(d,p) level of theory which are found greater than the value of urea due to conjugation effect. Two state model has been further employed to explain the nonlinear optical properties of compounds under investigation.

  3. Universal relation between spectroscopic constants

    Indian Academy of Sciences (India)

    (3) The author has used eq. (6) of his paper to calculate De. This relation leads to a large deviation from the correct value depending upon the extent to which experimental values are known. Guided by this fact, in our work, we used experimentally observed De values to derive the relation between spectroscopic constants.

  4. Numerical and experimental analysis on tensile properties of ...

    Indian Academy of Sciences (India)

    A Shadrach Jeyasekaran

    2014-11-17

    Nov 17, 2014 ... 4 Department of Electronics and Communication Engineering, Sri Sai ... the findings that the numerical analysis is found to be higher than experimental analysis. .... using ANSYS software has showed that the differences of.

  5. Interaction of Lysozyme with Rhodamine B: A combined analysis of spectroscopic & molecular docking.

    Science.gov (United States)

    Millan, Sabera; Satish, Lakkoji; Kesh, Sandeep; Chaudhary, Yatendra S; Sahoo, Harekrushna

    2016-09-01

    The interaction of Rhodamine B (RB) with Lysozyme (Lys) was investigated by different optical spectroscopic techniques such as absorption, fluorescence, and circular-dichroism (CD), along with molecular docking studies. The fluorescence results (including steady-state and time-resolved mode) revealed that the addition of RB effectively causes strong quenching of intrinsic fluorescence in Lysozyme and mostly, by the static quenching mechanism. Different binding and thermodynamic parameters were calculated at different temperatures and the binding constant value was found to be 2963.54Lmol(-1) at 25°C. The average distance (r0) was found to be 3.31nm according to Förster's theory of non-radiative energy transfer between Lysozyme and RB. The conformational change in Lysozyme during interaction with RB was confirmed from absorbance, synchronous fluorescence, and circular dichroism measurements. Finally, molecular docking studies were done to confirm that the dye binds with Lysozyme. Copyright © 2016 Elsevier B.V. All rights reserved.

  6. Ex-vivo holographic microscopy and spectroscopic analysis of head and neck cancer

    Science.gov (United States)

    Holler, Stephen; Wurtz, Robert; Auyeung, Kelsey; Auyeung, Kris; Paspaley-Grbavac, Milan; Mulroe, Brigid; Sobrero, Maximiliano; Miles, Brett

    2015-03-01

    Optical probes to identify tumor margins in vivo would greatly reduce the time, effort and complexity in the surgical removal of malignant tissue in head and neck cancers. Current approaches involve visual microscopy of stained tissue samples to determine cancer margins, which results in the excision of excess of tissue to assure complete removal of the cancer. Such surgical procedures and follow-on chemotherapy can adversely affect the patient's recovery and subsequent quality of life. In order to reduce the complexity of the process and minimize adverse effects on the patient, we investigate ex vivo tissue samples (stained and unstained) using digital holographic microscopy in conjunction with spectroscopic analyses (reflectance and transmission spectroscopy) in order to determine label-free, optically identifiable characteristic features that may ultimately be used for in vivo processing of cancerous tissues. The tissue samples studied were squamous cell carcinomas and associated controls from patients of varying age, gender and race. Holographic microscopic imaging scans across both cancerous and non-cancerous tissue samples yielded amplitude and phase reconstructions that were correlated with spectral signatures. Though the holographic reconstructions and measured spectra indicate variations even among the same class of tissue, preliminary results indicate the existence of some discriminating features. Further analyses are presently underway to further this work and extract additional information from the imaging and spectral data that may prove useful for in vivo surgical identification.

  7. Spectroscopic analysis of soil metal contamination around a derelict mine site in the Blue Mountains, Australia

    Science.gov (United States)

    Shamsoddini, A.; Raval, S.; Taplin, R.

    2014-09-01

    Abandoned mine sites pose the potential threat of the heavy metal pollution spread through streams and via runoff leading to contamination of soil and water in their surrounding areas. Regular monitoring of these areas is critical to minimise impacts on water resources, flora and fauna. Conventional ground based monitoring is expensive and sometimes impractical; spectroscopic methods have been emerged as a reliable alternative for this purpose. In this study, the capabilities of the spectroscopy method were examined for modelling soil contamination from around the abandoned silver-zinc mine located at Yerranderie, NSW Australia. The diagnostic characteristics of the original reflectance data were compared with models derived from first and second derivatives of the reflectance data. The results indicate that the models derived from the first derivative of the reflectance data estimate heavy metals significantly more accurately than model derived from the original reflectance. It was also found in this study that there is no need to use second derivative for modelling heavy metal soil contamination. Finally, the results indicate that estimates were of greater accuracy for arsenic and lead compared to other heavy metals, while the estimation for silver was found to be the most erroneous.

  8. Application of spectroscopic techniques for the analysis of kidney stones: a pilot study

    Science.gov (United States)

    Shameem, K. M., Muhammed; Chawla, Arun; Bankapur, Aseefhali; Unnikrishnan, V. K.; Santhosh, C.

    2016-03-01

    Identification and characterization of kidney stone remains one of the important analytical tasks in the medical field. Kidney stone is a common health complication throughout the world, which may cause severe pain, obstruction and infection of urinary tract, and can lead to complete renal damage. It commonly occurs in both sexes regardless of age. Kidney stones have different composition, although each stones have a major single characteristic component. A complete understanding of a sample properties and their function can only be feasible by utilizing elemental and molecular information simultaneously. Two laser based analytical techniques; Laser Induced Breakdown spectroscopy (LIBS) and Raman spectroscopy have been used to study different types of kidney stones from different patients. LIBS and Raman spectroscopy are highly complementary spectroscopic techniques, which provide elemental and molecular information of a sample. Q-switched Nd:YAG laser at 355 nm laser having energy 17mJ per pulse at 10 Hz repetition rate was used for getting LIBS spectra. Raman measurements were carried out using a home assembled micro-Raman spectrometer. Using the recorded Raman spectra of kidney stones, we were able to differentiate different kinds of kidney stones. LIBS spectra of the same stones are showing the evidence of C, Ca, H, and O and also suggest the presence of certain pigments.

  9. AN INTERFEROMETRIC AND SPECTROSCOPIC ANALYSIS OF THE MULTIPLE STAR SYSTEM HD 193322

    International Nuclear Information System (INIS)

    Ten Brummelaar, Theo A.; Farrington, Christopher D.; Schaefer, Gail H.

    2011-01-01

    The star HD 193322 is a remarkable multiple system of massive stars that lies at the heart of the cluster Collinder 419. Here we report on new spectroscopic observations and radial velocities of the narrow-lined component Ab1 which we use to determine its orbital motion around a close companion Ab2 (P = 312 days) and around a distant third star Aa (P = 35 years). We have also obtained long baseline interferometry of the target in the K' band with the CHARA Array which we use in two ways. First, we combine published speckle interferometric measurements with CHARA separated fringe packet measurements to improve the visual orbit for the wide Aa,Ab binary. Second, we use measurements of the fringe packet from Aa to calibrate the visibility of the fringes of the Ab1,Ab2 binary, and we analyze these fringe visibilities to determine the visual orbit of the close system. The two most massive stars, Aa and Ab1, have masses of approximately 21 and 23 M sun , respectively, and their spectral line broadening indicates that they represent extremes of fast and slow projected rotational velocity, respectively.

  10. Integrated Analysis of the Wood Oil from Xanthocyparis vietnamensis Farjon & Hiep. by Chromatographic and Spectroscopic Techniques.

    Science.gov (United States)

    Bazzali, Ophélie; Thai, Tran Huy; Hoi, Tran Minh; Khang, Nguyen Sinh; Hien, Nguyen Thi; Casanova, Joseph; Bighelli, Ange; Tomi, Félix

    2016-06-27

    In order to get better knowledge about the volatiles produced by Xanthocyparis vietnamensis, a species recently discovered in Vietnam, its wood oil has been analyzed by a combination of chromatographic (GC, CC) and spectroscopic (GC-MS, (13)C-NMR) techniques. Forty components that accounted for 87.9% of the oil composition have been identified. The composition is dominated by nootkatene (20.7%), 11,12,13-tri-nor-eremophil-1(10)-en-7-one (17.2%), γ-eudesmol (5.1%), nootkatone (4.7%), valencene (3.5%) and 13-nor-eremophil-1(10)-en-11-one (2.6%). The structure of two new compounds-10-epi-nor-γ-eudesmen-11-one and 12-hydroxy-isodihydroagarofuran-has been elucidated, while 11,12,13-tri-nor-eremophil-1(10)-en-7-ol is reported as a natural product for the first time. The composition of X. vietnamensis wood oil varied drastically from those of leaf oils, dominated by hedycaryol (34.4%), phyllocladene (37.8%) or by pimara-6(14)-15-diene (19.4%).

  11. Integrated Analysis of the Wood Oil from Xanthocyparis vietnamensis Farjon & Hiep. by Chromatographic and Spectroscopic Techniques

    Directory of Open Access Journals (Sweden)

    Ophélie Bazzali

    2016-06-01

    Full Text Available In order to get better knowledge about the volatiles produced by Xanthocyparis vietnamensis, a species recently discovered in Vietnam, its wood oil has been analyzed by a combination of chromatographic (GC, CC and spectroscopic (GC-MS, 13C-NMR techniques. Forty components that accounted for 87.9% of the oil composition have been identified. The composition is dominated by nootkatene (20.7%, 11,12,13-tri-nor-eremophil-1(10-en-7-one (17.2%, γ-eudesmol (5.1%, nootkatone (4.7%, valencene (3.5% and 13-nor-eremophil-1(10-en-11-one (2.6%. The structure of two new compounds—10-epi-nor-γ-eudesmen-11-one and 12-hydroxy-isodihydroagarofuran—has been elucidated, while 11,12,13-tri-nor-eremophil-1(10-en-7-ol is reported as a natural product for the first time. The composition of X. vietnamensis wood oil varied drastically from those of leaf oils, dominated by hedycaryol (34.4%, phyllocladene (37.8% or by pimara-6(14-15-diene (19.4%.

  12. Fundamentals of statistical experimental design and analysis

    CERN Document Server

    Easterling, Robert G

    2015-01-01

    Professionals in all areas - business; government; the physical, life, and social sciences; engineering; medicine, etc. - benefit from using statistical experimental design to better understand their worlds and then use that understanding to improve the products, processes, and programs they are responsible for. This book aims to provide the practitioners of tomorrow with a memorable, easy to read, engaging guide to statistics and experimental design. This book uses examples, drawn from a variety of established texts, and embeds them in a business or scientific context, seasoned with a dash of humor, to emphasize the issues and ideas that led to the experiment and the what-do-we-do-next? steps after the experiment. Graphical data displays are emphasized as means of discovery and communication and formulas are minimized, with a focus on interpreting the results that software produce. The role of subject-matter knowledge, and passion, is also illustrated. The examples do not require specialized knowledge, and t...

  13. Numerically and experimentally analysis of creep

    International Nuclear Information System (INIS)

    Fontanive, J.A.

    1982-11-01

    The problems of creep in concrete are analyzed experimentally and numerically, comparing with classical methods and suggesting a numerical procedure for the solution of these problems. Firstly, fundamentals of viscoelasticity and its application to concrete behaviour representation are presented. Then the theories of Dischinger and Arutyunyan are studied, and a computing numerical solutions are compared in several examples. Finally, experiences on creep and relaxation are described, and its result are analyzed. Some coments on possible future developments are included. (Author) [pt

  14. application of covariance analysis to feed/ ration experimental data

    African Journals Online (AJOL)

    Prince Acheampong

    ABSTRACT. The use Analysis of Covariance (ANOCOVA) to feed/ration experimental data for birds was examined. Correlation and Regression analyses were used to adjust for the covariate – initial weight of the experimental birds. The Fisher's F statistic for the straight forward Analysis of Variance (ANOVA) showed ...

  15. Determination of mercury and copper in water samples by activation analysis using preconcentration on emission spectroscopic carbon powder

    International Nuclear Information System (INIS)

    Nagatsuka, Sumiko; Tanizaki, Yoshiyuki

    1978-01-01

    A simple preconcentration procedure for mercury and copper was examined in the activation analysis of water samples. The preconcentration using pure activated carbon has been reported in several papers. The authors found that the carbon powder for emission spectroscopic analysis showed the high purity equivalent to pure activated carbon. The influence of various parameters in adsorption conditions was studied by radioactive tracers 197 Hg and 64 Cu. It was confirmed that 100% of these elements were adsorbed on carbon powders as pyrrolidine dithiocarbonate complexes at an acidity of pH 6 - 8, the temperature of 50 0 C and the stirring time of 30 minutes. This method was applied to the activation analysis of the river water samples taken from the upper stream area of the Arakawa river and the ground water samples taken from the wells of the environs of Tokyo Megalopolis. The carbon powders which adsorbed these elements were filtered, dried and analyzed by instrumental neutron activation analysis. The Hg concentrations of 0.01 - 0.1 ppb in river water and 0.03 - 1.4 ppb in ground water were obtained as well as the Cu concentrations of 0.3 - 3.0 ppb in ground water. The limits of determination of this method are 0.01 ppb Hg and 0.2 ppb Cu in the case of 1.1 sample of fresh water. (auth.)

  16. Experimental design matters for statistical analysis

    DEFF Research Database (Denmark)

    Jensen, Signe Marie; Schaarschmidt, Frank; Onofri, Andrea

    2018-01-01

    , the experimental design is often more or less neglected when analyzing data. Two data examples were analyzed using different modelling strategies: Firstly, in a randomized complete block design, mean heights of maize treated with a herbicide and one of several adjuvants were compared. Secondly, translocation...... of an insecticide applied to maize as a seed treatment was evaluated using incomplete data from an unbalanced design with several layers of hierarchical sampling. Extensive simulations were carried out to further substantiate the effects of different modelling strategies. RESULTS: It was shown that results from sub...

  17. In situ Spectroscopic Analysis and Quantification of [Tc(CO)3]+ in Hanford Tank Waste.

    Science.gov (United States)

    Branch, Shirmir D; French, Amanda D; Lines, Amanda M; Soderquist, Chuck Z; Rapko, Brian M; Heineman, William R; Bryan, Samuel A

    2018-06-12

    The quantitative conversion of non-pertechnetate [Tc(CO)3]+ species in nuclear waste storage tank 241-AN-102 at the Hanford Site is demonstrated. A waste sample containing the [Tc(CO)3]+ species is added to a developer solution that rapidly converts the non-emissive species into a luminescent complex, which is detected spectroscopically. This method was first demonstrated using a [Tc(CO)3]+ sample non-waste containing matrix to determine a detection limit (LOD), resulting in a [Tc(CO)3]+ LOD of 2.20 × 10-7 M, very near the LOD of the independently synthesized standard (2.10 × 10-7 M). The method was then used to detect [Tc(CO)3]+ in a simulated waste using the standard addition method, resulting in a [Tc(CO)3]+ concentration of 1.89 × 10-5 M (within 27.7% of the concentration determined by β- liquid scintillation counting). Three samples from 241-AN-102 were tested by the standard addition method: (1) a 5 M Na adjusted fraction, (2) a fraction depleted of 137Cs, (3) and an acid-stripped eluate. The concentrations of [Tc(CO)3]+ in these fractions were determined to be 9.90 × 10-6 M (1), 0 M (2), and 2.46 × 10-6 M (3), respectively. The concentration of [Tc(CO)3]+ in the as-received AN-102 tank waste supernatant was determined to be 1.84 × 10-5 M.

  18. Laser Spectroscopic Analysis of Liquid Water Samples for Stable Hydrogen and Oxygen Isotopes

    International Nuclear Information System (INIS)

    2009-01-01

    Stable isotope ratios of hydrogen and oxygen are tracers of choice for water cycle processes in hydrological, atmospheric and ecological studies. The use of isotopes has been limited to some extent because of the relatively high cost of isotope ratio mass spectrometers and the need for specialized operational skills. Here, the results of performance testing of a recently developed laser spectroscopic instrument for measuring stable hydrogen and oxygen isotope ratios of water samples are described, along with a procedure for instrument installation and operation. Over the last four years, the IAEA Water Resources Programme conducted prototype and production model testing of these instruments and this publication is the outcome of those efforts. One of the main missions of the IAEA is to promote the use of peaceful applications of isotope and nuclear methods in Member States and this publication is intended to facilitate the use of laser absorption based instruments for hydrogen and oxygen stable isotope analyses of liquid water samples for hydrological and other studies. The instrument uses off-axis integrated cavity output spectroscopy to measure absolute abundances of 2 HHO, HH 18 O, and HHO via laser absorption. Test results using a number of natural and synthetic water standards and samples with a large range of isotope values demonstrate adequate precision and accuracy (e.g. precisions of 1 per mille for δ 2 H and 0.2 per mille for δ 18 O). The laser instrument has much lower initial and maintenance costs than mass spectrometers and is substantially easier to operate. Thus, these instruments have the potential to bring about a paradigm shift in isotope applications by enabling researchers in all fields to measure isotope ratios by themselves. The appendix contains a detailed procedure for the installation and operation of the instrument. Using the procedure, new users should be able to install the instrument in less than two hours. It also provides step

  19. Comparison between infrared and Raman spectroscopic analysis of maturing rabbit cortical bone.

    Science.gov (United States)

    Turunen, Mikael J; Saarakkala, Simo; Rieppo, Lassi; Helminen, Heikki J; Jurvelin, Jukka S; Isaksson, Hanna

    2011-06-01

    The molecular composition of the organic and inorganic matrices of bone undergoes alterations during maturation. The aim of this study was to compare Fourier transform infrared (FT-IR) and near-infrared (NIR) Raman microspectroscopy techniques for characterization of the composition of growing and developing bone from young to skeletally mature rabbits. Moreover, the specificity and differences of the techniques for determining bone composition were clarified. The humeri of female New Zealand White rabbits, with age range from young to skeletally mature animals (four age groups, n = 7 per group), were studied. Spectral peak areas, intensities, and ratios related to organic and inorganic matrices of bone were analyzed and compared between the age groups and between FT-IR and Raman microspectroscopic techniques. Specifically, the degree of mineralization, type-B carbonate substitution, crystallinity of hydroxyapatite (HA), mineral content, and collagen maturity were examined. Significant changes during maturation were observed in various compositional parameters with one or both techniques. Overall, the compositional parameters calculated from the Raman spectra correlated with analogous parameters calculated from the IR spectra. Collagen cross-linking (XLR), as determined through peak fitting and directly from the IR spectra, were highly correlated. The mineral/matrix ratio in the Raman spectra was evaluated with multiple different peaks representing the organic matrix. The results showed high correlation with each other. After comparison with the bone mineral density (BMD) values from micro-computed tomography (micro-CT) imaging measurements and crystal size from XRD measurements, it is suggested that Raman microspectroscopy is more sensitive than FT-IR microspectroscopy for the inorganic matrix of the bone. In the literature, similar spectroscopic parameters obtained with FT-IR and NIR Raman microspectroscopic techniques are often compared. According to the present

  20. Experimental analysis of ratchetting in elbows

    International Nuclear Information System (INIS)

    Acker, D.; Touboul, F.; Brouard, D.

    1991-01-01

    Despite of their apparent simplicity, elbows or curved tubes are one of the most tested and analyzed structures to the last years when a large effort has been done by CEA in the framework of the European Structural Integrity Working Group in order to reassess the RCC-MR (1985) piping design rules for elbows and straight parts (TOUBOUL (1988-1989)). It is impossible to mention all the authors and an extensive bibliography has been done by BENDJEDIDIA (1987). But nobody in our knowledge has taken care in experimental validation of design rules against ratcheting. With such objectives, an experimental test program has been performed at CEA, in order to appraise the design methods based on shakedown model like 3 S m rule used by ASME section III (1989) in USA or RCC-M (1988) in FRANCE, or based on the efficiency Diagram used by the french design code for Fast Breeder reactors RCC-MR (1985). The first results were published by M. BENDJEDIDIA (1987). They have been completed by additional tests and improved by a better material characterisation

  1. Experimental analysis of cut welding in aluminium

    DEFF Research Database (Denmark)

    Dorph, Pernille; De Chiffre, Leonardo; Bay, Niels

    1993-01-01

    Cut welding is a newly developed cold pressure welding process. In the present work, an experimental investigation was carried out analyzing the mechanisms involved in cut welding of a block to a strip. Experiments were carried out in technically pure aluminium. The investigation has involved...... tensile testing and metallographic investigations of the welds. The results show that this variant of cut welding is a very reproducible process giving a weld strength equal to 30-40% the strength of the parent material. The experiments have shown that the reason for this relatively low strength...... is an uneven pressure distribution along the weld due to a wave formed during sliding. Attempts to alter the material flow during sliding are presented....

  2. Experimental grid connected PV system power analysis

    Science.gov (United States)

    Semaoui, Smail; Abdeladim, Kamel; Arab, Amar Hadj; Boulahchich, Saliha; Amrouche, Said Ould; Yassaa, Noureddine

    2018-05-01

    Almost 80 % of Algerian territory is appropriate for the exploitation of solar energy. The Algerian energetic strategy provides a substantial injection of PV electricity to the national grid. Currently, about 344 MWp of PV arrays which corresponds approximately to 2,34 km2 of module surfaces, are connected on electricity grid over the national territory. The Algerian Northern regions are characterized by strong pollution and high humidity. These phenomena affect the energetic productivity of PV generator. The objective of our study is to analyze experimental grid connected PV system power in coastal locations. Hence, experiments have been conducted on three identical PV systems to determine the electrical performances. Transformer-less inverters are the most attractive for the ground-based photovoltaic (PV) system due to their efficiencies, reduced cost and weight. Besides, the absence of the galvanic isolation generates problems of capacitive leakage current on the AC side and the degradation of the insulation resistance on the DC side of the inverter. In this work, experimental study of the behavior of single-phase inverters without transformers is presented. The main objective of this work is to study the degradation of the insulation resistance at the input of the inverter, and the capacitive leakage current at the output of the inverter. This study was achieved at the CDER on a rainy day of 15/03/2017, on the first PV plant connected to the low voltage network in Algeria. This investigation can help forecasting the PV array energetic production by taking into account natural conditions.

  3. Synthesis, structural characterization, Hirshfeld surface analysis and spectroscopic studies of cadmium (II) chloride complex with 4-hydroxy-1-methylpiperidine

    Energy Technology Data Exchange (ETDEWEB)

    Soudani, S. [Université de Carthage, Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna (Tunisia); Ferretti, V. [Department of Chemical and Pharmaceutical Sciences and Center for Structural Diffractometry, via Fossato di Mortara 17, I-44121 Ferrara (Italy); Jelsch, C. [CRM2, CNRS, Institut Jean Barriol, Université de Lorraine, Vandoeuvre les Nancy CEDEX (France); Lefebvre, F. [Laboratoire de Chimie Organométallique de Surface (LCOMS), Ecole Supérieure de Chimie Physique Electronique, 69626 Villeurbanne Cedex (France); Nasr, C. Ben, E-mail: cherif_bennasr@yahoo.fr [Université de Carthage, Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna (Tunisia)

    2016-05-15

    The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 4-hydroxy-1-methylpiperidine complex, Cd{sub 4}Cl{sub 10}(C{sub 6}H{sub 14}NO){sub 2}·2H{sub 2}O, have been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge sharing CdCl{sub 6} and CdCl{sub 5}O octahedral linear chains spreading along the a-axis. These chains are interconnected by water molecules via O–H⋯Cl and O–H⋯O hydrogen bonds to form layers parallel to (011) plane. The organic cations are inserted between layers through C–H⋯Cl hydrogen bonds. Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that the H{sub C}⋯Cl and H{sub C}⋯H{sub C} intermolecular interactions are the most abundant contacts of the organic cation in the crystal packing. The statistical analysis of crystal contacts reveals the driving forces in the packing formation. The {sup 13}C and {sup 15}N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the NMR peaks and of the IR bands.

  4. External events analysis for experimental fusion facilities

    International Nuclear Information System (INIS)

    Cadwallader, L.C.

    1990-01-01

    External events are those off-normal events that threaten facilities either from outside or inside the building. These events, such as floods, fires, and earthquakes, are among the leading risk contributors for fission power plants, and the nature of fusion facilities indicates that they may also lead fusion risk. This paper gives overviews of analysis methods, references good analysis guidance documents, and gives design tips for mitigating the effects of floods and fires, seismic events, and aircraft impacts. Implications for future fusion facility siting are also discussed. Sites similar to fission plant sites are recommended. 46 refs

  5. Experimental and principal component analysis of waste ...

    African Journals Online (AJOL)

    The present study is aimed at determining through principal component analysis the most important variables affecting bacterial degradation in ponds. Data were collected from literature. In addition, samples were also collected from the waste stabilization ponds at the University of Nigeria, Nsukka and analyzed to ...

  6. Development and analysis of spectroscopic learning tools and the light and spectroscopy concept inventory for introductory college astronomy

    Science.gov (United States)

    Bardar, Erin M.

    Electromagnetic radiation is the fundamental carrier of astronomical information. Spectral features serve as the fingerprints of the universe, revealing many important properties of objects in the cosmos such as temperature, elemental compositions, and relative motion. Because of its importance to astronomical research, the nature of light and the electromagnetic spectrum is by far the most universally covered topic in astronomy education. Yet, to the surprise and disappointment of instructors, many students struggle to understand underlying fundamental concepts related to light and spectroscopic phenomena. This dissertation describes research into introductory college astronomy students' understanding of light and spectroscopy concepts, through the development and analysis of both instructional materials and an assessment instrument. The purpose of this research was two-fold: (1) to develop a novel suite of spectroscopic learning tools that enhance student understanding of light and spectroscopy and (2) to design and validate a Light and Spectroscopy Concept Inventory (LSCI) with the sensitivity to distinguish the relative effectiveness of various teaching interventions within the context of introductory college astronomy. Through a systematic investigation that included multiple rounds of clinical interviews, open-ended written surveys, and multiple-choice testing, introductory college astronomy students' commonly held misconceptions and reasoning difficulties were explored for concepts relating to: (1) The nature of the electromagnetic spectrum, including the interrelationships of wavelength, frequency, energy, and speed; (2) interpretation of Doppler shift; (3) properties of blackbody radiation; and (4) the connection between spectral features and underlying physical processes. These difficulties guided the development of instructional materials including six unique "homelab" exercises, a binocular spectrometer, a spectral analysis software tool, and the 26

  7. Experimental analysis of nature-nurture interactions.

    Science.gov (United States)

    Wyman, Robert J

    2005-06-01

    The presumed opposition of nature and nurture has been a major concern of western civilization since its beginnings. Christian theologians interpreted Adam and Eve's eating of the forbidden fruit as the origin of an inherited 'original sin'. Saint Augustine explicitly applied the concept to human mental development, arguing that, because of original sin, children are inclined toward evil and education requires physical punishment. For centuries, it was considered parents' moral and religious obligation, not to nurture their children, in our current sense of that word, but to beat the willfulness out of them. 16thC humanists fought back, arguing that "schools have become torture chambers" while it is adults "who corrupt young minds with evil". Locke's (1690) statement that children are born as a 'white paper' was crucial in rejecting the dogma of an inborn (and sinful) nature. The original sin vs. white paper argument merged with another ancient dichotomy: inborn instinct (which controls animal behavior) vs. the reason and free will which humans have. Darwin made the concept of inherited instinct, common to both man and animals, one cornerstone of his theory of evolution. The 20(th)C saw scientists recast the debate as instinct vs. learning, bitterly argued between behaviorists and ethologists. Laboratory experimentation and field observation showed that behavior could develop without learning but also that conditioning paradigms could powerfully mold behavior. The progress of genetics and neurobiology has led to the modern synthesis that neural development, and hence behavior, results from the interdependent action of both heredity and environment. Copyright 2005 Wiley-Liss, Inc.

  8. Spectroscopic analysis of LiHoF4 and LiErF4

    DEFF Research Database (Denmark)

    Christensen, H.P.

    1979-01-01

    The polarized absorption spectra for Ho3+ and Er3+ in LiHoF4 and LiErF4, respectively, have been recorded in the spectral interval 4000-26 000 cm-1 at 2 K. Parts of the spectra were examined at higher temperatures. The experimental levels for Ho3+ and Er3+ in LiRF4 were close to those found in Li...

  9. Experimental results and analysis on hydrogen combustion

    International Nuclear Information System (INIS)

    Dorofeev, S.B.; Efimenko, A.A.; Kochurko, A.S.; Sidorov, V.P.; Bezmelnitsin, A.V.

    1994-01-01

    The Small-Scale Development Apparatus (SSDA) was constructed to provide a preliminary set of experimental data to characterize the effect of temperature on the ability of hydrogen-air-steam-mixtures to undergo detonations and, equally important, to support design of the larger-scale High-Temperature Combustion Facility (HTCF) by providing a test bed for solution of a number of high-temperature design and operational problems. The SSDA, the central element of which is 10-cm inside diameter, 6.1-m long tubular test vessel designed to permit detonation experiments at temperatures up to 700K, was employed to study self-sustained detonations in gaseous mixtures of hydrogen, air, and steam at temperature between 300K and 650K at a fixed pressure of 0.1 MPa. Detonation cell size measurements provide clear evidence that the effect of hydrogen-air gas mixture temperature, in the range 300K to 650K, is to decrease cell size and, hence, to increase the sensitivity of the mixture to undergo detonations. The effect of steam content, at any given temperature, is to increase the cell size and, thereby, to decrease the sensitivity of stoichiometric hydrogen-air mixtures. The one-dimensional ZND model does a very good job at predicting the overall trends in the cell size data over the range of hydrogen-air-steam mixture compositions and temperature studied in the experiments. Experiments were conducted to measure the rate of hydrogen oxidation in the absence of ignition sources at temperatures of 500K and 650K, for hydrogen-air mixtures of 15% and 50%, and for a mixture of equimolar hydrogen-air and 30% steam at 650K. The rate of hydrogen oxidation was found to be significant at 650K. Reduction of hydrogen concentration by chemical reaction from 50 to 44% hydrogen, and from 15 to 11% hydrogen, were observed on a time frame of minutes. The DeSoete rate equation predicts the 50% experiment very well, but greatly underestimates the reaction rate of the lean mixtures

  10. Evaluation of PLS, LS-SVM, and LWR for quantitative spectroscopic analysis of soils

    Science.gov (United States)

    Soil testing requires the analysis of large numbers of samples in laboratory that are often time consuming and expensive. Mid-infrared spectroscopy (mid-IR) and near-infrared spectroscopy (NIRS) are fast, non-destructive, and inexpensive analytical methods that have been used for soil analysis, in l...

  11. 3-D Experimental Fracture Analysis at High Temperature

    Energy Technology Data Exchange (ETDEWEB)

    John H. Jackson; Albert S. Kobayashi

    2001-09-14

    T*e, which is an elastic-plastic fracture parameter based on incremental theory of plasticity, was determined numerically and experimentally. The T*e integral of a tunneling crack in 2024-T3 aluminum, three point bend specimen was obtained through a hybrid analysis of moire interferometry and 3-D elastic-plastic finite element analysis. The results were verified by the good agreement between the experimentally and numerically determined T*e on the specimen surface.

  12. Experimental and theoretical studies on the structure and spectroscopic properties of (E)-1-(2-aminophenyl)-3-(pyridine-4-yl) prop-2-en-1-one

    Science.gov (United States)

    Cruz Ortiz, Andrés Felipe; Sánchez López, Alberto; García Ríos, Alejandro; Cuenú Cabezas, Fernando; Rozo Correa, Ciro Eduardo

    2015-10-01

    (E)-1-(2-aminophenyl)-3-(pyridine-4-yl)prop-2-en-1-one (or simply 2-aminochalcone) was synthetized and characterized by elemental analysis, FT-IR, NMR, MS and XRD. Molecular geometry optimization, vibrational harmonic frequencies, 1H and 13C NMR chemical shifts were calculated by ab initio (HF and MP2) and density functional theory (DFT) methods, with B3LYP and B3PW91 functionals, using GAUSSIAN 09 program package without any constraint on the geometry. With VEDA software vibrational frequencies were assigned in terms of the potential energy distribution. A detailed interpretation of the FT-IR, NMR and XRD, experimental and calculated, is reported. The HOMO and LUMO energy gap that reflects the chemical activity of the molecule were also studied by DFT and above basis set. All theoretical results correspond to a great extent to experimental ones.

  13. Optical gradients in a-Si:H thin films detected using real-time spectroscopic ellipsometry with virtual interface analysis

    Science.gov (United States)

    Junda, Maxwell M.; Karki Gautam, Laxmi; Collins, Robert W.; Podraza, Nikolas J.

    2018-04-01

    Virtual interface analysis (VIA) is applied to real time spectroscopic ellipsometry measurements taken during the growth of hydrogenated amorphous silicon (a-Si:H) thin films using various hydrogen dilutions of precursor gases and on different substrates during plasma enhanced chemical vapor deposition. A procedure is developed for optimizing VIA model configurations by adjusting sampling depth into the film and the analyzed spectral range such that model fits with the lowest possible error function are achieved. The optimal VIA configurations are found to be different depending on hydrogen dilution, substrate composition, and instantaneous film thickness. A depth profile in the optical properties of the films is then extracted that results from a variation in an optical absorption broadening parameter in a parametric a-Si:H model as a function of film thickness during deposition. Previously identified relationships are used linking this broadening parameter to the overall shape of the optical properties. This parameter is observed to converge after about 2000-3000 Å of accumulated thickness in all layers, implying that similar order in the a-Si:H network can be reached after sufficient thicknesses. In the early stages of growth, however, significant variations in broadening resulting from substrate- and processing-induced order are detected and tracked as a function of bulk layer thickness yielding an optical property depth profile in the final film. The best results are achieved with the simplest film-on-substrate structures while limitations are identified in cases where films have been deposited on more complex substrate structures.

  14. The effect of synthesis temperature on the formation of hydrotalcites in Bayer liquor: a vibrational spectroscopic analysis.

    Science.gov (United States)

    Palmer, Sara J; Frost, Ray L

    2009-07-01

    The seawater neutralization process is currently used in the alumina industry to reduce the pH and dissolved metal concentrations in bauxite refinery residues through the precipitation of Mg, Al, and Ca hydroxide and carbonate minerals. This neutralization method is very similar to the co-precipitation method used to synthesize hydrotalcite (Mg6Al2(OH)16CO3.4H2O). This study looks at the effect of temperature on the type of precipitates that form from the seawater neutralization process of Bayer liquor. The Bayer precipitates have been characterized by a variety of techniques, including X-ray diffraction (XRD), Raman spectroscopy, and infrared spectroscopy. The mineralogical composition of Bayer precipitates largely includes hydrotalcite, hydromagnesite, and calcium carbonate species. Analysis with XRD determined that Bayer hydrotalcites that are synthesized at 55 degrees C have a larger interlayer distance, indicating that more anions are removed from Bayer liquor. Vibrational spectroscopic techniques have identified an increase in hydrogen bond strength for precipitates formed at 55 degrees C, suggesting the formation of a more stable Bayer hydrotalcite. Raman spectroscopy identified the intercalation of sulfate and carbonate anions into Bayer hydrotalcites using these synthesis conditions.

  15. Utilization of Solar Dynamics Observatory space weather digital image data for comparative analysis with application to Baryon Oscillation Spectroscopic Survey

    Science.gov (United States)

    Shekoyan, V.; Dehipawala, S.; Liu, Ernest; Tulsee, Vivek; Armendariz, R.; Tremberger, G.; Holden, T.; Marchese, P.; Cheung, T.

    2012-10-01

    Digital solar image data is available to users with access to standard, mass-market software. Many scientific projects utilize the Flexible Image Transport System (FITS) format, which requires specialized software typically used in astrophysical research. Data in the FITS format includes photometric and spatial calibration information, which may not be useful to researchers working with self-calibrated, comparative approaches. This project examines the advantages of using mass-market software with readily downloadable image data from the Solar Dynamics Observatory for comparative analysis over with the use of specialized software capable of reading data in the FITS format. Comparative analyses of brightness statistics that describe the solar disk in the study of magnetic energy using algorithms included in mass-market software have been shown to give results similar to analyses using FITS data. The entanglement of magnetic energy associated with solar eruptions, as well as the development of such eruptions, has been characterized successfully using mass-market software. The proposed algorithm would help to establish a publicly accessible, computing network that could assist in exploratory studies of all FITS data. The advances in computer, cell phone and tablet technology could incorporate such an approach readily for the enhancement of high school and first-year college space weather education on a global scale. Application to ground based data such as that contained in the Baryon Oscillation Spectroscopic Survey is discussed.

  16. Spectroscopic data of Labdane Diterpenes: a theoretical analysis via NMR and DFT

    International Nuclear Information System (INIS)

    Souza, Fabrine S. de; Silva, Silvana de O.; Alves, Cláudio N.; Guilhon, Giselle M.S.P.

    2015-01-01

    Labdane diterpenes exhibit important bioactivities such as cardiovascular effects in rats as well as effects in the treatment of autoimmune diseases and Alzheimer syndrome. Recently, the labdane diterpenes ent-13-epi-manoil oxide, ribenone and ribenol were isolated from Croton palanostigma. The computational method DFT/B3LYP/cc-pVDZ was used to optimize the structures of these diterpenes and to calculate infrared data. Chemical shifts (δ H and δ C ) of the minimum energy structures (local minimum) were calculated and compared with the experimental data. Comparison of the NMR data by simple linear regression (SLR) showed satisfactory statistical results with a correlation coefficient (R 2 ) and predictive ability (Q 2 ) of over 98%. The predicted NMR data were used to confirm the δ H values that have not been published. (author)

  17. User's manual of JT-60 experimental data analysis system

    International Nuclear Information System (INIS)

    Hirayama, Takashi; Morishima, Soichi; Yoshioka, Yuji

    2010-02-01

    In the Japan Atomic Energy Agency Naka Fusion Institute, a lot of experiments have been conducted by using the large tokamak device JT-60 aiming to realize fusion power plant. In order to optimize the JT-60 experiment and to investigate complex characteristics of plasma, JT-60 experimental data analysis system was developed and used for collecting, referring and analyzing the JT-60 experimental data. Main components of the system are a data analysis server and a database server for the analyses and accumulation of the experimental data respectively. Other peripheral devices of the system are magnetic disk units, NAS (Network Attached Storage) device, and a backup tape drive. This is a user's manual of the JT-60 experimental data analysis system. (author)

  18. Spectroscopic analysis in the virtual observatory environment with SPLAT-VO

    Czech Academy of Sciences Publication Activity Database

    Škoda, Petr; Draper, P.; Neves, M.C.; Andrešič, D.; Jenness, T.

    7–8, November–December (2014), s. 108-120 ISSN 2213-1337 R&D Projects: GA ČR GA13-08195S Institutional support: RVO:67985815 Keywords : spectral analysis * virtual observatory Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics

  19. Fiber Based Mid Infrared Supercontinuum Source for Spectroscopic Analysis in Food Production

    DEFF Research Database (Denmark)

    Ramsay, Jacob; Dupont, Sune Vestergaard Lund; Keiding, Søren Rud

    Optimization of sustainable food production is a worldwide challenge that is undergoing continuous development as new technologies emerge. Applying solutions for food analysis with novel bright and broad mid-infrared (MIR) light sources has the potential to meet the increasing demands for food...

  20. Using Raman spectroscopic imaging for non-destructive analysis of filler distribution in chalk filled polypropylene

    DEFF Research Database (Denmark)

    Boros, Evelin; Porse, Peter Bak; Nielsen, Inga

    2016-01-01

    A feasibility study on using Raman spectral imaging for visualization and analysis of filler distribution in chalk filled poly-propylene samples has been carried out. The spectral images were acquired using a Raman spectrometer with 785 nm light source.Eight injection-molded samples with concentr...

  1. Application of independent component analysis to H-1 MR spectroscopic imaging exams of brain tumours

    NARCIS (Netherlands)

    Szabo de Edelenyi, F.; Simonetti, A.W.; Postma, G.; Huo, R.; Buydens, L.M.C.

    2005-01-01

    The low spatial resolution of clinical H-1 MRSI leads to partial volume effects. To overcome this problem, we applied independent component analysis (ICA) on a set of H-1 MRSI exams of brain turnours. With this method, tissue types that yield statistically independent spectra can be separated. Up to

  2. Clays as green catalysts in the cholesterol esterification: spectroscopic characterization and polymorphs identification by thermal analysis methods. An interdisciplinary laboratorial proposal for the undergraduate level

    International Nuclear Information System (INIS)

    Maria, Teresa M R.; Nunes, Rui M. D.; Pereira, Mariette M.; Eusebio, M. Ermelinda S.

    2009-01-01

    A laboratory experiment that enables the professor to introduce the problematic of sustainable development in pharmaceutical chemistry to undergraduate students is proposed, using a simple synthetic procedure. Cholesteryl acetate is prepared by the esterification of cholesterol using Montmorillonite K10 as heterogeneous catalyst. Cholesterol and cholesteryl acetate are characterized by spectroscopic ( 1 H RMN, 13 C RMN, FTIR) and thermal analysis techniques. The thermal methods are used to introduce the concepts of polymorphism and the nature of mesophases. (author)

  3. Experimental and theoretical investigation on the molecular structure, spectroscopic and electric properties of 2,4-dinitrodiphenylamine, 2-nitro-4-(trifluoromethyl)aniline and 4-bromo-2-nitroaniline

    Science.gov (United States)

    Hernández-Paredes, Javier; Hernández-Negrete, Ofelia; Carrillo-Torres, Roberto C.; Sánchez-Zeferino, Raúl; Duarte-Moller, Alberto; Alvarez-Ramos, Mario E.

    2015-10-01

    2,4-Dinitrodiphenylamine (I), 2-nitro-4-(trifluoromethyl)aniline (II) and 4-bromo-2-nitroaniline (III) have been investigated by DFT and experimental FTIR, Raman and UV-Vis spectroscopies. The gas-phase molecular geometries were consistent with similar compounds already reported in the literature. From the vibrational analysis, the main functional groups were identified and their absorption bands were assigned. Some differences were found between the calculated and the experimental UV-Vis spectra. These differences were analyzed and explained in terms of the TD-DFT/B3LYP limitations, which were mainly attributed to charge-transfer (CT) effects. These findings were in agreement with previous works, which reported that TD-DFT/B3LYP calculations diverge from experimental results when the electronic transitions involve CT. Despite this, TD-DFT/B3LYP calculations provided satisfactory results and a detailed description of the electronic transitions involved in the absorption bands of the UV-Vis spectra. In terms of the NLO properties, it was found that compound (I) is a good candidate for NLO applications and deserves further study due to its good β values. However, the β values for compounds (II) and (III) were negatively affected compared to those found on o-nitroaniline.

  4. Interaction of promethazine and adiphenine to human hemoglobin: A comparative spectroscopic and computational analysis

    Science.gov (United States)

    Maurya, Neha; ud din Parray, Mehraj; Maurya, Jitendra Kumar; Kumar, Amit; Patel, Rajan

    2018-06-01

    The binding nature of amphiphilic drugs viz. promethazine hydrochloride (PMT) and adiphenine hydrochloride (ADP), with human hemoglobin (Hb) was unraveled by fluorescence, absorbance, time resolved fluorescence, fluorescence resonance energy transfer (FRET) and circular dichroism (CD) spectral techniques in combination with molecular docking and molecular dynamic simulation methods. The steady state fluorescence spectra indicated that both PMT and ADP quenches the fluorescence of Hb through static quenching mechanism which was further confirmed by time resolved fluorescence spectra. The UV-Vis spectroscopy suggested ground state complex formation. The activation energy (Ea) was observed more in the case of Hb-ADP than Hb-PMT interaction system. The FRET result indicates the high probability of energy transfer from β Trp37 residue of Hb to the PMT (r = 2.02 nm) and ADP (r = 2.33 nm). The thermodynamic data reveal that binding of PMT with Hb are exothermic in nature involving hydrogen bonding and van der Waal interaction whereas in the case of ADP hydrophobic forces play the major role and binding process is endothermic in nature. The CD results show that both PMT and ADP, induced secondary structural changes of Hb and unfold the protein by losing a large helical content while the effect is more pronounced with ADP. Additionally, we also utilized computational approaches for deep insight into the binding of these drugs with Hb and the results are well matched with our experimental results.

  5. Dual emitter IrQ(ppy)2 for OLED applications: Synthesis and spectroscopic analysis

    International Nuclear Information System (INIS)

    Ciobotaru, I.C.; Polosan, S.; Ciobotaru, C.C.

    2014-01-01

    The synthesis of organometallic compound with iridium and two types of ligands, quinoline and phenylpyridine, was done successfully. The absorption spectra of this compound have shown broad peaks in a visible region assigned to metal-to-ligands charge transfer and in UV region assigned to intraligand absorptions. The photoluminescence spectra exhibit dual character in which the red emission is more intense than the green one. In cathodoluminescence measurements, under electron beam, the powder obtained after recrystallization from dichloromethane, shows similar behaviors with photoluminescence spectra. The cathodoluminescence images have shown a luminescent crystalline powder with triclinic structure. This compound exhibits combined vibrational modes, which proves the presence in the same molecule of both ligands. Density Functional Theory calculation was involved in order to identify the main vibrations of this compound. Highlights: • Mixed-ligand of IrQ(ppy) 2 synthesis which gives green and red phosphorescence due to the MCLT processes coming from two types of ligands. • Absorption, photoluminescence, infrared spectroscopy and cathodoluminescence measurements for characterization of IrQ(ppy) 2 organometallic compound. • Experimental results have been compared with the output files obtained from Density Functional Theory by using the Gaussian 03W software

  6. Laser induced breakdown spectroscopy of the uranium including calcium. Time resolved measurement spectroscopic analysis (Contract research)

    International Nuclear Information System (INIS)

    Akaoka, Katsuaki; Maruyama, Youichiro; Oba, Masaki; Miyabe, Masabumi; Otobe, Haruyoshi; Wakaida, Ikuo

    2010-05-01

    For the remote analysis of low DF TRU (Decontamination Factor Transuranic) fuel, Laser Breakdown Spectroscopy (LIBS) was applied to uranium oxide including a small amount of calcium oxide. The characteristics, such as spectrum intensity and plasma excitation temperature, were measured using time-resolved spectroscopy. As a result, in order to obtain the stable intensity of calcium spectrum for the uranium spectrum, it was found out that the optimum observation delay time of spectrum is 4 microseconds or more after laser irradiation. (author)

  7. Spectroscopic ellipsometry analysis of a thin film composite membrane consisting of polysulfone on a porous α-alumina support.

    Science.gov (United States)

    Ogieglo, Wojciech; Wormeester, Herbert; Wessling, Matthias; Benes, Nieck E

    2012-02-01

    Exposure of a thin polymer film to a fluid can affect properties of the film such as the density and thickness. In particular in membrane technology, these changes can have important implications for membrane performance. Spectroscopic ellipsometry is a convenient technique for in situ studies of thin films, because of its noninvasive character and very high precision. The applicability of spectroscopic ellipsometry is usually limited to samples with well-defined interfacial regions, whereas in typical composite membranes, often substantial and irregular intrusion of the thin film into the pores of a support exists. In this work, we provide a detailed characterization of a polished porous alumina membrane support, using variable-angle spectroscopic ellipsometry in combination with atomic force microscopy and mercury porosimetry. Two Spectroscopic ellipsometry optical models are presented that can adequately describe the surface roughness of the support. These models consider the surface roughness as a distinct layer in which the porosity gradually increases toward the outer ambient interface. The first model considers the porosity profile to be linear; the second model assumes an exponential profile. It is shown that the models can be extended to account for a composite membrane geometry, by deposition of a thin polysulfone film onto the support. The developed method facilitates practicability for in situ spectroscopic ellipsometry studies of nonequilibrium systems, i.e., membranes under actual permeation conditions.

  8. Spectroscopic analysis of the density and temperature gradients in the laser-heated gas jet

    International Nuclear Information System (INIS)

    Matthews, D.L.; Lee, R.W.; Auerbach, J.M.

    1981-01-01

    We have performed an analysis of the x-ray spectra produced by a 1.0TW, lambda/sub L/-0.53μm laser-irradiated gas jet. Plasmas produced by ionization of neon, argon and N 2 + SF 6 gases were included in those measurements. Plasma electron density and temperature gradients were obtained by comparison of measured spectra with those produced by computer modeling. Density gradients were also obtained using laser interferometry. The limitations of this technique for plasma diagnosis will be discussed

  9. Analysis of laser and inkjet prints using spectroscopic methods for forensic identification of questioned documents

    OpenAIRE

    Gál, Lukáš; Belovičová, Michaela; Oravec, Michal; Palková, Miroslava; Čeppan, Michal

    2013-01-01

    The spectral properties in UV-VIS-NIR and IR regions of laser and inkjet prints were studied for the purposes of forensic analysis of documents. The procedures of measurements and processing of spectra of printed documents using fibre optics reflectance spectroscopy in UV-VIS and NIR region, FTIR-ATR with diamond/ZnSe and germanium crystals were optimized. It was found that the shapes of spectra of various black laser jet prints and inkjet prints generally differ in the spectral regions...

  10. Spectroscopic studies of hydrogen atom and molecule collisions: Performance report

    International Nuclear Information System (INIS)

    Kielkopf, J.

    1986-01-01

    This research is concerned with spectroscopic measurements of collisions in atomic and molecular hydrogen in order to clarify the basic physical processes that take place during radiative collisions and to provide experimental values for systems where the theoretical analysis is tractable. To this end, we proposed to measure from the cores to the far wings the profiles of the spectral lines of atomic hydrogen broadened by molecular hydrogen and noble gases, and to study energy transfer in the atom and molecule

  11. Photometric, Spectroscopic, and X-ray Analysis of the Cool Algol BD+05 706

    Science.gov (United States)

    Torres, G.; Mader, J.; Marschall, L. A.; Neuhaeuser, R.; Duffy, A. S.

    2000-12-01

    BD+05 706 is an example of a rare class of a dozen or so interacting binaries called ``cool Algols", in which both components of the system are late-type stars. By contrast, the ``classical Algols" are systems in which the star transfering mass is of late spectral type, but the mass gainer is much hotter. BD+05 706 was shown previously to be eclipsing (Marschall, Torres & Neuhaeuser 1998, BAAS, 30, 835). In this paper we report our complete analysis of BVRI light curves for the system obtained at Gettysburg College Observatory, together with spectroscopy from the Harvard-Smithsonian Center for Astrophysics reported previously (Torres, Neuhaeuser & Wichmann 1998, AJ, 115, 2028), and X-ray observations obtained with the ROSAT satellite. Our light curve analysis indicates the presence of spots, most likely on the more massive, active component (primary), which change from season to season. Our results confirm the semi-detached nature of the system, and combined with the spectroscopy they have allowed us to obtain the most precise absolute masses and radii for any object of this class. Our X-ray light curve for BD+05 706 shows the primary eclipse clearly, but no sign of a secondary eclipse, confirming that the primary is the active star. Strong X-ray flares are also visible.

  12. Development and implementation of novel interfaces for miniaturized analysis systems with vibrational spectroscopic detection

    International Nuclear Information System (INIS)

    Haberkorn, M.

    2003-05-01

    The presented thesis describes the development and application of two software packages for computer controlled operation of the devices of the newly developed analysis systems as well as the first time implementation of silicon microstructured microdispensers, an automated xy-stage and quantum cascade lasers (QCLs) in miniaturized chemical analysis systems. The software package Sagittarius V2 allows automated operation of flow system components, microdispensers and an electronic xy-stage. QCL-Control is a software package for computer controlled quantum cascade laser operation and data acquisition. Using a flow-through microdispenser generating picoliter droplets, an interface enabling deposition of liquid samples on solid infrared (IR) transparent supports for enhanced solvent elimination prior to IR transmission measurements was developed. Furthermore, the microdispenser was combined with an ultrasonic levitator to conduct surface enhanced Raman scattering (SERS) experiments by in-situ preparation of the SERS substrate (silver colloid) in the levitated droplet. Finally, quantum cascade lasers were investigated for their performance as novel light sources in combination with an in-house made fibre optic flow-through cell for IR detection of aqueous samples in automated flow systems. (author)

  13. Synthesis, spectroscopic characterization and thermogravimetric analysis of two series of substituted (metallotetraphenylporphyrins

    Directory of Open Access Journals (Sweden)

    Rasha K. Al-Shewiki

    2017-06-01

    Full Text Available Subsequent treatment of H2TPP(CO2H4 (tetra(p-carboxylic acid phenylporphyrin, 1 with an excess of oxalyl chloride and HNR2 afforded H2TPP(C(ONR24 (R = Me, 2; iPr, 3 with yields exceeding 80%. The porphyrins 2 and 3 could be converted to the corresponding metalloporphyrins MTPP(C(ONR24 (R = Me/iPr for M = Zn (2a, 3a; Cu (2b, 3b; Ni (2c, 3c; Co (2d, 3d by the addition of 3 equiv of anhydrous MCl2 (M = Zn, Cu, Ni, Co to dimethylformamide solutions of 2 and 3 at elevated temperatures. Metalloporphyrins 2a–d and 3a–d were obtained in yields exceeding 60% and have been, as well as 2 and 3, characterized by elemental analysis, electrospray ionization mass spectrometry (ESIMS and IR and UV–vis spectroscopy. Porphyrins 2, 2a–d and 3, 3a–d are not suitable for organic molecular beam deposition (OMBD, which is attributed to their comparatively low thermal stability as determined by thermogravimetric analysis (TG of selected representatives.

  14. Synthesis, spectroscopic characterization and thermogravimetric analysis of two series of substituted (metallo)tetraphenylporphyrins.

    Science.gov (United States)

    Al-Shewiki, Rasha K; Mende, Carola; Buschbeck, Roy; Siles, Pablo F; Schmidt, Oliver G; Rüffer, Tobias; Lang, Heinrich

    2017-01-01

    Subsequent treatment of H 2 TPP(CO 2 H) 4 (tetra( p -carboxylic acid phenyl)porphyrin, 1 ) with an excess of oxalyl chloride and HNR 2 afforded H 2 TPP(C(O)NR 2 ) 4 (R = Me, 2 ; iPr, 3 ) with yields exceeding 80%. The porphyrins 2 and 3 could be converted to the corresponding metalloporphyrins MTPP(C(O)NR 2 ) 4 (R = Me/iPr for M = Zn ( 2a , 3a ); Cu ( 2b , 3b ); Ni ( 2c , 3c ); Co ( 2d , 3d )) by the addition of 3 equiv of anhydrous MCl 2 (M = Zn, Cu, Ni, Co) to dimethylformamide solutions of 2 and 3 at elevated temperatures. Metalloporphyrins 2a - d and 3a - d were obtained in yields exceeding 60% and have been, as well as 2 and 3 , characterized by elemental analysis, electrospray ionization mass spectrometry (ESIMS) and IR and UV-vis spectroscopy. Porphyrins 2 , 2a - d and 3 , 3a - d are not suitable for organic molecular beam deposition (OMBD), which is attributed to their comparatively low thermal stability as determined by thermogravimetric analysis (TG) of selected representatives.

  15. Study on x-ray spectroscopic analysis by the use of nuclear radiations from radioisotopes

    International Nuclear Information System (INIS)

    Tominaga, Hiroshi

    1977-02-01

    The basis and practice of analytical application of the characteristic X rays of low atomic number elements excited by mainly alpha rays from radioisotopes were studied. Some alpha emitters were proved to be advantageously usable to those elements, in particular, very low atomic number elements, despite their accompanying radiations. Operating characteristics of gas flow proportional counters were fully investigated, and besides, the characteristics of pulse-height distribution continuum in those counters and semiconductor detectors were comparatively studied as the detector for the low energy X rays. For calibration in quantitative analysis by the X-ray spectroscopy, a new simple semitheoretical method for thin specimens is proposed and on the other hand general formulae for matrix correction in thick specimens was derived. An industrial X-ray analyzer to simultaneously analyze four main elements of cement raw material mixtures was constructed with the use of a 210 Po alpha-ray source and gain-controlled proportional counters. Problems in practical analysis for the process control were solved and the analyzer has been used routinely in the process for more than ten years. Another analytical application to airborne dust is described as a typical example of application of the proposed calibration method for thin specimens. (auth.)

  16. Use of spectroscopic techniques for the chemical analysis of biomorphic silicon carbide ceramics

    International Nuclear Information System (INIS)

    Pavon, J.M. Cano; Alonso, E. Vereda; Cordero, M.T. Siles; Torres, A. Garcia de; Lopez-Cepero, J.M.

    2005-01-01

    Biomorphic silicon carbide ceramics are a new class of materials prepared by several complex processing steps including pre-processing (shaping, drying, high-temperature pyrolysis in an inert atmosphere) and reaction with liquid silicon to obtain silicon-carbide. The results of industrial process of synthesis (measured by the SiC content) must be evaluated by means of fast analytical methods. In the present work, diverse samples of biomorphic ceramics derived from wood are studied for to evaluate the capability of the different analytical techniques (XPS, LIBS, FT-IR and also atomic spectroscopy applied to previously dissolved samples) for the analysis of these materials. XPS and LIBS gives information about the major components, whereas XPS and FT-IR can be used to evaluate the content of SiC. On the other hand, .the use of atomic techniques (as ICP-MS and ETA-AAS) is more adequate for the analysis of metal ions, specially at trace level. The properties of ceramics depend decisively of the content of chemical elements. Major components found were C, Si, Al, S, B and Na in all cases. Previous dissolution of the samples was optimised by acid attack in an oven under microwave irradiation

  17. Spectroscopic analysis of orthonitrodiphenyl sulfide C12H9NO2S

    International Nuclear Information System (INIS)

    Sakane, K.K.

    1988-01-01

    This work reports the synthesis of the first (stable) form a of orthonitrodiphenyl sulphide [1-Nitro, 2-(Phenylthio) Benzene], followed by the preparation of the metastable (β) form, obtained by the method of seeding, caracterization of this form and analysis of structural differences by means of infrared and Raman Spectra. A tentative assignment of frequencies has been made, in which some differences between the two forms are explained. This analysis was based mostly on the solid phase spectra which show striking characteristics of the polymorphic species. Spectra of the β-form are, until now, completely unpublished. The spectra of solutions and melt of the α an β forms are fairly similar to those of solid β. This feature leads to the conclusion that both forms have the same molecular structure in melt and solutions, differing only in the solid state. It is also remarkable that the β-form displays a different Infrared Spectrum in a short range interval of temperature soon after melting. In this transition phase the Spectrum is more like the solid α Spectrum. The phenomenon is credited to a transient liquid crystal character. (author) [pt

  18. Analysis of corrosion layers in ancient Roman silver coins with high resolution surface spectroscopic techniques

    Energy Technology Data Exchange (ETDEWEB)

    Keturakis, Christopher J. [Operando Molecular Spectroscopy and Catalysis Research Laboratory, Department of Chemical Engineering, Lehigh University, Bethlehem, PA 18015 (United States); Notis, Ben [Brandeis University, Waltham, MA 02453 (United States); Blenheim, Alex [Department of Mechanical Engineering, Pennsylvania State University, College Park, PA 16802 (United States); Miller, Alfred C.; Pafchek, Rob [Zettlemoyer Center for Surface Studies, Lehigh University, Bethlehem, PA 18015 (United States); Notis, Michael R., E-mail: mrn1@lehigh.edu [Department of Materials Science and Engineering, Lehigh University, Bethlehem, PA 18015 (United States); Wachs, Israel E., E-mail: iew0@lehigh.edu [Operando Molecular Spectroscopy and Catalysis Research Laboratory, Department of Chemical Engineering, Lehigh University, Bethlehem, PA 18015 (United States)

    2016-07-15

    Highlights: • Five ancient silver alloy coins (225 BCE–244 CE) were analyzed using surface characterization techniques. • Both destructive and non-destructive surface characterization methods were developed. • Alloying with copper, even in small amounts, leads to the formation of an outer Cu{sub 2}O corrosion layer. - Abstract: Determination of the microchemistry of surface corrosion layers on ancient silver alloy coins is important both in terms of understanding the nature of archaeological environmental conditions to which these ancient coins were exposed and also to help in their conservation. In this present study, five ancient silver alloy coins (225 BCE–244 CE) were used as test vehicles to measure their immediate surface microchemistry and evaluate the appropriateness and limitations of High Sensitivity-Low Energy Ion Scattering Spectroscopy (HS-LEIS, 0.3 nm depth analysis), High Resolution-X-ray Photoelectron Spectroscopy (HR-XPS, 1–3 nm depth analysis) and High Resolution-Raman Spectroscopy (HR-Raman, ∼1000 nm depth analysis). Additional information about the deeper corrosion layers, up to ∼300–1000 nm, was provided by dynamic HS-LEIS and HR-Raman spectroscopy. While not archeologically significant, the use of these coins of small commercial value provides data that is more representative of the weaker signals typically obtained from ancient corroded objects, which can be in stark contrast to pristine data often obtained from carefully prepared alloys of known composition. The oldest coins, from 225 to 214 BCE, possessed an outermost surface layer containing Cu{sub 2}O, Na, Al, Pb, and adsorbed hydrocarbons, while the more recent coins, from 98 to 244 CE, contained Cu{sub 2}O, Ag, N, F, Na, Al, S, Cl, and adsorbed hydrocarbons in similar corresponding surface layers. It thus appears that alloying with copper, even in small amounts, leads to the formation of an outer Cu{sub 2}O layer. Depth profiling revealed the presence of K, Na, Cl, and

  19. Analysis of corrosion layers in ancient Roman silver coins with high resolution surface spectroscopic techniques

    International Nuclear Information System (INIS)

    Keturakis, Christopher J.; Notis, Ben; Blenheim, Alex; Miller, Alfred C.; Pafchek, Rob; Notis, Michael R.; Wachs, Israel E.

    2016-01-01

    Highlights: • Five ancient silver alloy coins (225 BCE–244 CE) were analyzed using surface characterization techniques. • Both destructive and non-destructive surface characterization methods were developed. • Alloying with copper, even in small amounts, leads to the formation of an outer Cu 2 O corrosion layer. - Abstract: Determination of the microchemistry of surface corrosion layers on ancient silver alloy coins is important both in terms of understanding the nature of archaeological environmental conditions to which these ancient coins were exposed and also to help in their conservation. In this present study, five ancient silver alloy coins (225 BCE–244 CE) were used as test vehicles to measure their immediate surface microchemistry and evaluate the appropriateness and limitations of High Sensitivity-Low Energy Ion Scattering Spectroscopy (HS-LEIS, 0.3 nm depth analysis), High Resolution-X-ray Photoelectron Spectroscopy (HR-XPS, 1–3 nm depth analysis) and High Resolution-Raman Spectroscopy (HR-Raman, ∼1000 nm depth analysis). Additional information about the deeper corrosion layers, up to ∼300–1000 nm, was provided by dynamic HS-LEIS and HR-Raman spectroscopy. While not archeologically significant, the use of these coins of small commercial value provides data that is more representative of the weaker signals typically obtained from ancient corroded objects, which can be in stark contrast to pristine data often obtained from carefully prepared alloys of known composition. The oldest coins, from 225 to 214 BCE, possessed an outermost surface layer containing Cu 2 O, Na, Al, Pb, and adsorbed hydrocarbons, while the more recent coins, from 98 to 244 CE, contained Cu 2 O, Ag, N, F, Na, Al, S, Cl, and adsorbed hydrocarbons in similar corresponding surface layers. It thus appears that alloying with copper, even in small amounts, leads to the formation of an outer Cu 2 O layer. Depth profiling revealed the presence of K, Na, Cl, and S as key

  20. Experimental and theoretical analysis of cracking in drying soils

    OpenAIRE

    Lakshmikantha, M.R.

    2009-01-01

    The thesis focuses on the experimental and theoretical aspects of the process of cracking in drying soils. The results and conclusions were drawn from an exhaustive experimental campaign characterised by innovative multidisciplinary aspects incorporating Fracture Mechanics and classical Soil mechanics, aided with image analysis techniques. A detailed study of the previous works on the topic showed the absence of large scale fully monitored laboratory tests, while the existing studies were per...

  1. Untargeted NMR Spectroscopic Analysis of the Metabolic Variety of New Apple Cultivars

    Directory of Open Access Journals (Sweden)

    Philipp Eisenmann

    2016-09-01

    Full Text Available Metabolome analyses by NMR spectroscopy can be used in quality control by generating unique fingerprints of different species. Hundreds of components and their variation between different samples can be analyzed in a few minutes/hours with high accuracy and low cost of sample preparation. Here, apple peel and pulp extracts of a variety of apple cultivars were studied to assess their suitability to discriminate between the different varieties. The cultivars comprised mainly newly bred varieties or ones that were brought onto the market in recent years. Multivariate analyses of peel and pulp extracts were able to unambiguously identify all cultivars, with peel extracts showing a higher discriminative power. The latter was increased if the highly concentrated sugar metabolites were omitted from the analysis. Whereas sugar concentrations lay within a narrow range, polyphenols, discussed as potential health promoting substances, and acids varied remarkably between the cultivars.

  2. SpcAudace: Spectroscopic processing and analysis package of Audela software

    Science.gov (United States)

    Mauclaire, Benjamin

    2017-11-01

    SpcAudace processes long slit spectra with automated pipelines and performs astrophysical analysis of the latter data. These powerful pipelines do all the required steps in one pass: standard preprocessing, masking of bad pixels, geometric corrections, registration, optimized spectrum extraction, wavelength calibration and instrumental response computation and correction. Both high and low resolution long slit spectra are managed for stellar and non-stellar targets. Many types of publication-quality figures can be easily produced: pdf and png plots or annotated time series plots. Astrophysical quantities can be derived from individual or large amount of spectra with advanced functions: from line profile characteristics to equivalent width and periodogram. More than 300 documented functions are available and can be used into TCL scripts for automation. SpcAudace is based on Audela open source software.

  3. Electrochemical Impedance Spectroscopic Analysis of RuO2 Based Thick Film pH Sensors

    International Nuclear Information System (INIS)

    Manjakkal, Libu; Djurdjic, Elvira; Cvejin, Katarina; Kulawik, Jan; Zaraska, Krzysztof; Szwagierczak, Dorota

    2015-01-01

    The conductimetric interdigitated thick film pH sensors based on RuO 2 were fabricated and their electrochemical reactions with solutions of different pH values were studied by electrochemical impedance spectroscopy (EIS) technique. The microstructural properties and composition of the sensitive films were examined by scanning electron microscopy, X-ray energy dispersive spectroscopy and Raman spectroscopy. The EIS analysis of the sensor was carried out in the frequency range 10 mHz–2 MHz for pH values of test solutions 2–12. The electrical parameters of the sensor were found to vary with changing pH. The conductance and capacitance of the film were distinctly dependent on pH in the low frequency range. The Nyquist and Bode plots derived from the impedance data for the metal oxide thick film pH sensor provided information about the underlying electrochemical reactions

  4. Using decision trees and their ensembles for analysis of NIR spectroscopic data

    DEFF Research Database (Denmark)

    Kucheryavskiy, Sergey V.

    and interpretation of the models. In this presentation, we are going to discuss an applicability of decision trees based methods (including gradient boosting) for solving classification and regression tasks with NIR spectra as predictors. We will cover such aspects as evaluation, optimization and validation......Advanced machine learning methods, like convolutional neural networks and decision trees, became extremely popular in the last decade. This, first of all, is directly related to the current boom in Big data analysis, where traditional statistical methods are not efficient. According to the kaggle.......com — the most popular online resource for Big data problems and solutions — methods based on decision trees and their ensembles are most widely used for solving the problems. It can be noted that the decision trees and convolutional neural networks are not very popular in Chemometrics. One of the reasons...

  5. Crystal chemistry and Moessbauer spectroscopic analysis of clays around Riyadh for brick industry

    Energy Technology Data Exchange (ETDEWEB)

    Khalil, Mutasim I., E-mail: mkhalil@ksu.edu.sa [King Saud University, Department of Chemistry, College of Science (Saudi Arabia)

    2013-04-15

    A total of 30 clay samples were collected from the area around Riyadh city, Saudi Arabia. A complete chemical analysis was carried out using different techniques. X-ray diffraction studies showed that the clay samples were mainly of the smectite group with traces of the kaolinite one. The samples studied were classified as nontronite clay minerals. One of the clay fraction has been studied by Moessbauer spectroscopy as raw clay fraction and after being fired at 950-1,000 Degree-Sign C. The Moessbauer spectra showed accessory iron compounds in the form of hematite and goethite. The structural iron contents disintegrate on firing transforming into magnetic iron oxide and a paramagnetic small particles iron oxide.

  6. SAXS and other spectroscopic analysis of 12S cruciferin isolated from the seeds of Brassica nigra

    Science.gov (United States)

    Khaliq, Binish; Falke, Sven; Negm, Amr; Buck, Friedrich; Munawar, Aisha; Saqib, Maria; Mahmood, Seema; Ahmad, Malik Shoaib; Betzel, Christian; Akrem, Ahmed

    2017-06-01

    Oilseeds of the plant family Brassicaceae are important for providing both lipid and protein contents to human nutrition. Cruciferins (12S globulins) are seed storage proteins, which are getting attention due to their allergenic and pathogenicity related nature. This study describes the purification and characterization of a trimeric (∼190 kDa) cruciferin protein from the seeds of Brassica nigra (L.). Cruciferin was first partially purified by ammonium sulfate precipitation (30% saturation constant) and further purified by size exclusion chromatography. The N-terminal amino-acid sequence analysis showed 82% sequence homology with cruciferin from Arabidopsis thaliana. The 50-55 kDa monomeric cruciferin produced multiple bands of two major molecular weight ranges (α-polypeptides of 28-32 kDa and β-polypeptides of 17-20 kDa) under reduced conditions of SDS-PAGE. The 2D gel electrophoretic analysis showed the further separation of the bands into their isoforms with major pI ranges between 5.7 and 8.0 (α-polypeptides) and 5.5-8.5 (β-polypeptides). The Dynamic Light Scattering (DLS) showed the monodisperse nature of the cruciferin with hydrodynamic radius of 5.8 ± 0.1 nm confirming the trimeric nature of the protein. The Circular Dichroism (CD) spectra showed both α-helices and β-sheets in the native conformation of the trimeric protein. The pure cruciferin protein (40 mg/ml) was successfully crystallized; however, the crystals diffracted only to low resolution data (8 Å). Small-angle x-ray scattering (SAXS) was applied to gain insights into the three-dimensional structure in solution. SAXS showed that the radius of gyration is 4.24 ± 0.25 nm and confirmed the nearly globular shape. The SAXS based ab initio dummy model of B. nigra cruciferin was compared with 11S globulins.

  7. Morphofunctional analysis of experimental model of esophageal achalasia in rats.

    Science.gov (United States)

    Sabirov, A G; Raginov, I S; Burmistrov, M V; Chelyshev, Y A; Khasanov, R Sh; Moroshek, A A; Grigoriev, P N; Zefirov, A L; Mukhamedyarov, M A

    2010-10-01

    We carried out a detailed analysis of rat model of esophageal achalasia previously developed by us. Manifest morphological and functional disorders were observed in experimental achalasia: hyperplasia of the squamous epithelium, reduced number of nerve fibers, excessive growth of fibrous connective tissue in the esophageal wall, high contractile activity of the lower esophageal sphincter, and reduced motility of the longitudinal muscle layer. Changes in rat esophagus observed in experimental achalasia largely correlate with those in esophageal achalasia in humans. Hence, our experimental model can be used for the development of new methods of disease treatment.

  8. Pyrene conjugation and spectroscopic analysis of hydroxypropyl methylcellulose compounds successfully demonstrated a local dielectric difference associated with in vivo anti-prion activity.

    Directory of Open Access Journals (Sweden)

    Kenta Teruya

    Full Text Available Our previous study on prion-infected rodents revealed that hydroxypropyl methylcellulose compounds (HPMCs with different molecular weights but similar composition and degree of substitution have different levels of long-lasting anti-prion activity. In this study, we searched these HPMCs for a parameter specifically associated with in vivo anti-prion activity by analyzing in vitro chemical properties and in vivo tissue distributions. Infrared spectroscopic and thermal analyses revealed no differences among HPMCs, whereas pyrene conjugation and spectroscopic analysis revealed that the fluorescence intensity ratio of peak III/peak I correlated with anti-prion activity. This correlation was more clearly demonstrated in the anti-prion activity of the 1-year pre-infection treatment than that of the immediate post-infection treatment. In addition, the intensity ratio of peak III/peak I negatively correlated with the macrophage uptake level of HPMCs in our previous study. However, the in vivo distribution pattern was apparently not associated with anti-prion activity and was different in the representative tissues. These findings suggest that pyrene conjugation and spectroscopic analysis are powerful methods to successfully demonstrate local dielectric differences in HPMCs and provide a feasible parameter denoting the long-lasting anti-prion activity of HPMCs in vivo.

  9. Thermal analysis and infrared emission spectroscopic study of halloysite-potassium acetate intercalation compound

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Hongfei [School of Geoscience and Surveying Engineering, China University of Mining and Technology, Beijing 100083 China (China); School of Mining Engineering, Inner Mongolia University of Science and Technology, Baotou 014010 (China); Chemistry Discipline, Faculty of Science and Technology, Queensland University of Technology, 2 George Street, GPO Box 2434, Brisbane, Queensland 4001 (Australia); Liu, Qinfu [School of Geoscience and Surveying Engineering, China University of Mining and Technology, Beijing 100083 China (China); Yang, Jing [Chemistry Discipline, Faculty of Science and Technology, Queensland University of Technology, 2 George Street, GPO Box 2434, Brisbane, Queensland 4001 (Australia); Zhang, Jinshan [School of Mining Engineering, Inner Mongolia University of Science and Technology, Baotou 014010 (China); Frost, Ray L., E-mail: r.frost@qut.edu.au [Chemistry Discipline, Faculty of Science and Technology, Queensland University of Technology, 2 George Street, GPO Box 2434, Brisbane, Queensland 4001 (Australia)

    2010-11-20

    The thermal decomposition of halloysite-potassium acetate intercalation compound was investigated by thermogravimetric analysis and infrared emission spectroscopy. The X-ray diffraction patterns indicated that intercalation of potassium acetate into halloysite caused an increase of the basal spacing from 1.00 to 1.41 nm. The thermogravimetry results show that the mass losses of intercalation the compound occur in main three main steps, which correspond to (a) the loss of adsorbed water, (b) the loss of coordination water and (c) the loss of potassium acetate and dehydroxylation. The temperature of dehydroxylation and dehydration of halloysite is decreased about 100 {sup o}C. The infrared emission spectra clearly show the decomposition and dehydroxylation of the halloysite intercalation compound when the temperature is raised. The dehydration of the intercalation compound is followed by the loss of intensity of the stretching vibration bands at region 3600-3200 cm{sup -1}. Dehydroxylation is followed by the decrease in intensity in the bands between 3695 and 3620 cm{sup -1}. Dehydration was completed by 300 {sup o}C and partial dehydroxylation by 350 {sup o}C. The inner hydroxyl group remained until around 500 {sup o}C.

  10. Improved removal of blood contamination from ThinPrep cervical cytology samples for Raman spectroscopic analysis.

    Science.gov (United States)

    Traynor, Damien; Duraipandian, Shiyamala; Martin, Cara M; O'Leary, John J; Lyng, Fiona M

    2018-05-01

    There is an unmet need for methods to help in the early detection of cervical precancer. Optical spectroscopy-based techniques, such as Raman spectroscopy, have shown great potential for diagnosis of different cancers, including cervical cancer. However, relatively few studies have been carried out on liquid-based cytology (LBC) pap test specimens and confounding factors, such as blood contamination, have been identified. Previous work reported a method to remove blood contamination before Raman spectroscopy by pretreatment of the slides with hydrogen peroxide. The aim of the present study was to extend this work to excessively bloody samples to see if these could be rendered suitable for Raman spectroscopy. LBC ThinPrep specimens were treated by adding hydrogen peroxide directly to the vial before slide preparation. Good quality Raman spectra were recorded from negative and high grade (HG) cytology samples with no blood contamination and with heavy blood contamination. Good classification between negative and HG cytology could be achieved for samples with no blood contamination (sensitivity 92%, specificity 93%) and heavy blood contamination (sensitivity 89%, specificity 88%) with poorer classification when samples were combined (sensitivity 82%, specificity 87%). This study demonstrates for the first time the improved potential of Raman spectroscopy for analysis of ThinPrep specimens regardless of blood contamination. (2018) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE).

  11. Oxidation state of uranium in metamict and annealed zircon: near-infrared spectroscopic quantitative analysis

    CERN Document Server

    Zhang Ming; Ewing, R C

    2003-01-01

    Radiation and thermally induced changes in the oxidation state of uranium in metamict zircon have been systematically analysed, for the first time, using polarized near-infrared spectroscopy. The results showed that in damaged zircon U ions in crystalline domains exhibited relatively sharp, anisotropic signals from tetravalent and pentavalent U ions in crystalline domains (U sub c sub r sub y sub s sub t sub a sub l sup 4 sup + and U sub c sub r sub y sub s sub t sub a sub l sup 5 sup +). The linewidths and peak positions of the 4834 cm sup - sup 1 band (U sub c sub r sub y sub s sub t sub a sub l sup 4 sup + , E || c) and the 6668 cm sup - sup 1 band (U sub c sub r sub y sub s sub t sub a sub l sup 5 sup + , E perp. c) are a non-linear function of the self-radiation dose. They reach nearly constant values at doses greater than approx 3.5 x 10 sup 1 sup 8 alpha-events g sup - sup 1. Quantitative analysis of U sub c sub r sub y sub s sub t sub a sub l sup 4 sup + and U sub c sub r sub y sub s sub t sub a sub l...

  12. A Combined Raman Spectroscopic and Thermogravimetric Analysis Study on Oxidation of Coal with Different Ranks

    Directory of Open Access Journals (Sweden)

    Weiqing Zhang

    2015-01-01

    Full Text Available Raman spectroscopy and nonisothermal thermogravimetric analysis (TGA measurements have been reported for different rank coals (lignite, bituminous coal, and anthracite and the relationship between the measurements was examined. It was found that the Raman spectra parameters can be used to characterize structure changes in the different rank coals, such as the band area ratios based on the curve-fitted results. Higher ranked coal was found to have higher values of IGR/IAll and IG+GR/IAll but lower values of ID/I(G+GR, IDL/I(G+GR, IS+SL/I(G+GR, and I(GL+GL'/I(G+GR. The oxidation properties of the coal samples were characterized by the reactivity indexes Tig, T20%, and Tmax from TGA data which were found to correlate well with the band area ratios of IGR/IAll, IG+GR/IAll, and IS+SL/I(G+GR. Based on these correlations, the Raman band area ratios were found to correlate with the oxidation activity of coal providing additional structural information which can be used to understand the changes in the TGA measurements.

  13. Problems with the quantitative spectroscopic analysis of oxygen rich Czech coals

    Energy Technology Data Exchange (ETDEWEB)

    Pavlikova, H.; Machovic, V.; Cerny, J. [Inst. of Chemical Technology, Prague (Czechoslovakia); Sebestova, E. [Inst. of Rock Structure and Mechanics, Prague (Czechoslovakia)

    1995-12-01

    Solid state NMR and FTIR spectroscopies are two main methods used for the structural analysis of coals and their various products. Obtaining quantitative parameters from coals, such as arornaticity (f{sub a}) by the above mentioned methods can be a rather difficult task. Coal samples of various rank were chosen for the quantitative NMR, FTIR and EPR analyses. The aromaticity was obtained by the FTIR, {sup 13}C CP/MAS and SP/MAS NMR experiments. The content of radicals and saturation characteristics of coals were measured by EPR spectroscopy. The following problems have been discussed: 1. The relationship between the amount of free radicals (N{sub g}) and f{sub a} by NMR. 2. The f{sub a} obtained by solid state NMR and FTIR spectroscopies. 3. The differences between the f{sub a} measured by CP and SP/NMR experiments. 4. The relationship between the content of oxygen groups and the saturation responses of coals. The reliability of our results was checked by measuring the structural parameters of Argonne premium coals.

  14. A Combined Raman Spectroscopic and Thermogravimetric Analysis Study on Oxidation of Coal with Different Ranks.

    Science.gov (United States)

    Zhang, Weiqing; Jiang, Shuguang; Hardacre, Christopher; Goodrich, Peter; Wang, Kai; Shao, Hao; Wu, Zhengyan

    2015-01-01

    Raman spectroscopy and nonisothermal thermogravimetric analysis (TGA) measurements have been reported for different rank coals (lignite, bituminous coal, and anthracite) and the relationship between the measurements was examined. It was found that the Raman spectra parameters can be used to characterize structure changes in the different rank coals, such as the band area ratios based on the curve-fitted results. Higher ranked coal was found to have higher values of I GR/I All and I (G + GR)/I All but lower values of I D/I (G+GR), I DL/I (G+GR), I (S + SL)/I (G+GR), and I (GL+GL')/I (G+GR). The oxidation properties of the coal samples were characterized by the reactivity indexes T ig, T 20%, and T max from TGA data which were found to correlate well with the band area ratios of I GR/I All, I (G + GR)/I All, and I (S + SL)/I (G+GR). Based on these correlations, the Raman band area ratios were found to correlate with the oxidation activity of coal providing additional structural information which can be used to understand the changes in the TGA measurements.

  15. Spectroscopic Analysis of Heterogeneous Biocatalysts for Biodiesel Production from Expired Sunflower Cooking Oil

    Directory of Open Access Journals (Sweden)

    Enoch Wembabazi

    2015-01-01

    Full Text Available The study characterized heterogeneous biocatalyst synthesized from sucrose, saw dust, and chicken egg shells using Fourier Transform Infrared (FTIR spectroscopy coupled with Attenuated Total Reflectance (ATR technique. Acidic sulphonate (–SO3H groups were more visible in the spectrum generated for carbonized and sulphonated sucrose than in carbonized and sulphonated saw dust. This was highlighted further by the significantly higher conversion percentage achieved for sulphonated sucrose (62.5% than sulphonated saw dust (46.6% during esterification of expired sunflower oil (p=0.05. The spectra for calcinated egg shells also showed that the most active form of calcium oxide was produced at calcination temperature of 1000°C. This was confirmed in the single-step transesterification reaction in which calcium oxide generated at 1000°C yielded the highest biodiesel (87.8% from expired sunflower oil. The study further demonstrated the versatility of the FTIR technique in qualitative analysis of biodiesel and regular diesel by confirming the presence of specific characteristic peaks of diagnostic importance. These findings therefore highlight the potential of FTIR-ATR as an inexpensive, fast, and accurate diagnostic means for easy identification and characterization of different materials and products.

  16. THE SLOAN DIGITAL SKY SURVEY DATA RELEASE 7 SPECTROSCOPIC M DWARF CATALOG. II. STATISTICAL PARALLAX ANALYSIS

    International Nuclear Information System (INIS)

    Bochanski, John J.; Hawley, Suzanne L.; West, Andrew A.

    2011-01-01

    We present a statistical parallax analysis of low-mass dwarfs from the Sloan Digital Sky Survey. We calculate absolute r-band magnitudes (M r ) as a function of color and spectral type and investigate changes in M r with location in the Milky Way. We find that magnetically active M dwarfs are intrinsically brighter in M r than their inactive counterparts at the same color or spectral type. Metallicity, as traced by the proxy ζ, also affects M r , with metal-poor stars having fainter absolute magnitudes than higher metallicity M dwarfs at the same color or spectral type. Additionally, we measure the velocity ellipsoid and solar reflex motion for each subsample of M dwarfs. We find good agreement between our measured solar peculiar motion and previous results for similar populations, as well as some evidence for differing motions of early and late M-type populations in U and W velocities that cannot be attributed to asymmetric drift. The reflex solar motion and the velocity dispersions both show that younger populations, as traced by magnetic activity and location near the Galactic plane, have experienced less dynamical heating. We introduce a new parameter, the independent position altitude (IPA), to investigate populations as a function of vertical height from the Galactic plane. M dwarfs at all types exhibit an increase in velocity dispersion when analyzed in comparable IPA subgroups.

  17. VIRTUAL EXPERIMENTAL ANALYSIS ON CLEANING ELEMENT OF SUGARCANE HARVESTER

    Institute of Scientific and Technical Information of China (English)

    Ma Fanglan; Li Shangping; He Yulin; Meng Yanmei; Chen Weixu

    2005-01-01

    The laws of influence of different factors have been analyzed in order to enhance the working efficiency and fatigue life of the cleaning element in brush shape of the sugarcane harvester.Based on the principle of orthogonal experiment design, the virtual-orthogonal-experimental analysis for the cleaning element is carried out on the finite element analysis (FEA) software-ANSYS after analyzing the nonlinear structural behavior in the working procedure. The results are analyzed with the overall balancing method, and then the optimal combination is got, which is made up of different levels of different factors. Also the optimal combination of design parameters of the cleaning element received from the virtual experimental analysis is conducted an experiment to confirm that the virtual analysis model and results are right, and the effect of factors on the function of the cleaning element is obtained by more analysis and further optimizing.

  18. SPECTROSCOPIC ANALYSIS OF METAL-POOR STARS FROM LAMOST: EARLY RESULTS

    International Nuclear Information System (INIS)

    Li, Hai-Ning; Zhao, Gang; Wang, Liang; Wang, Wei; Yuan, Hailong; Christlieb, Norbert; Zhang, Yong; Hou, Yonghui

    2015-01-01

    We report on early results from a pilot program searching for metal-poor stars with LAMOST and follow-up high-resolution observation acquired with the MIKE spectrograph attached to the Magellan II telescope. We performed detailed abundance analysis for eight objects with iron abundances [Fe/H] < -2.0, including five extremely metal-poor (EMP; [Fe/H] < -3.0) stars with two having [Fe/H] < -3.5. Among these objects, three are newly discovered EMP stars, one of which is confirmed for the first time with high-resolution spectral observations. Three program stars are regarded as carbon-enhanced metal-poor (CEMP) stars, including two stars with no enhancement in their neutron-capture elements, which thus possibly belong to the class of CEMP-no stars; one of these objects also exhibits significant enhancement in nitrogen, and is thus a potential carbon and nitrogen-enhanced metal-poor star. The [X/Fe] ratios of the sample stars generally agree with those reported in the literature for other metal-poor stars in the same [Fe/H] range. We also compared the abundance patterns of individual program stars with the average abundance pattern of metal-poor stars and find only one chemically peculiar object with abundances of at least two elements (other than C and N) showing deviations larger than 0.5 dex. The distribution of [Sr/Ba] versus [Ba/H] agrees that an additional nucleosynthesis mechanism is needed aside from a single r-process. Two program stars with extremely low abundances of Sr and Ba support the prospect that both main and weak r-processes may have operated during the early phase of Galactic chemical evolution. The distribution of [C/N] shows that there are two groups of carbon-normal giants with different degrees of mixing. However, it is difficult to explain the observed behavior of the [C/N] of the nitrogen-enhanced unevolved stars based on current data

  19. Effects of non-enzymatic glycation in human serum albumin. Spectroscopic analysis

    Science.gov (United States)

    Szkudlarek, A.; Sułkowska, A.; Maciążek-Jurczyk, M.; Chudzik, M.; Równicka-Zubik, J.

    2016-01-01

    Human serum albumin (HSA), transporting protein, is exposed during its life to numerous factors that cause its functions become impaired. One of the basic factors - glycation of HSA - occurs in diabetes and may affect HSA-drug binding. Accumulation of advanced glycation end-products (AGEs) leads to diseases e.g. diabetic and non-diabetic cardiovascular diseases, Alzheimer disease, renal disfunction and in normal aging. The aim of the present work was to estimate how non-enzymatic glycation of human serum albumin altered its tertiary structure using fluorescence technique. We compared glycated human serum albumin by glucose (gHSAGLC) with HSA glycated by fructose (gHSAFRC). We focused on presenting the differences between gHSAFRC and nonglycated (HSA) albumin used acrylamide (Ac), potassium iodide (KI) and 2-(p-toluidino)naphthalene-6-sulfonic acid (TNS). Changes of the microenvironment around the tryptophan residue (Trp-214) of non-glycated and glycated proteins was investigated by the red-edge excitation shift method. Effect of glycation on ligand binding was examined by the binding of phenylbutazone (PHB) and ketoprofen (KP), which a primary high affinity binding site in serum albumin is subdomain IIA and IIIA, respectively. At an excitation and an emission wavelength of λex 335 nm and λem 420 nm, respectively the increase of fluorescence intensity and the blue-shift of maximum fluorescence was observed. It indicates that the glycation products decreases the polarity microenvironment around the fluorophores. Analysis of red-edge excitation shift method showed that the red-shift for gHSAFRC is higher than for HSA. Non-enzymatic glycation also caused, that the Trp residue of gHSAFRC becomes less accessible for the negatively charged quencher (I-), KSV value is smaller for gHSAFRC than for HSA. TNS fluorescent measurement demonstrated the decrease of hydrophobicity in the glycated albumin. KSV constants for gHSA-PHB systems are higher than for the unmodified serum

  20. Conformational analysis, spectroscopic, structure-activity relations and quantum chemical simulation studies of 4-(trifluoromethyl)benzylamine

    Science.gov (United States)

    Arjunan, V.; Devi, L.; Mohan, S.

    2018-05-01

    The FT-IR and FT-Raman spectra of 4-trifluoromethylbenzylamine (TFMBA) have been recorded in the range 4000-450 and 4000-100 cm-1 respectively. The conformational analysis of the compound has been carried out to attain stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers obtained theoretically from the B3LYP gradient calculations employing the standard high level 6-311++G** and cc-pVTZ basis sets for the optimised geometry of the compound. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The 1H (400 MHz; CDCl3) and 13C (100 MHz; CDCl3) nuclear magnetic resonance (NMR) spectra were also recorded. The electronic properties, highest occupied molecular orbital and lowest unoccupied molecular orbital energies are measured by DFT approach. The charges of the atoms by natural bond orbital (NBO) analysis are determined by B3LYP/cc-pVTZ method. The structure-chemical reactivity relations of the compound are determined through chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods.

  1. X-ray photoelectron spectroscopic and electrochemical impedance spectroscopic analysis of RuO_2-Ta_2O_5 thick film pH sensors

    International Nuclear Information System (INIS)

    Manjakkal, Libu; Cvejin, Katarina; Kulawik, Jan; Zaraska, Krzysztof; Socha, Robert P.; Szwagierczak, Dorota

    2016-01-01

    The paper reports on investigation of the pH sensing mechanism of thick film RuO_2-Ta_2O_5 sensors by using X-ray photoelectron spectroscopy (XPS) and electrochemical impedance spectroscopy (EIS). Interdigitated conductimetric pH sensors were screen printed on alumina substrates. The microstructure and elemental composition of the films were examined by scanning electron microscopy and energy dispersive spectroscopy. The XPS studies revealed the presence of Ru ions at different oxidation states and the surface hydroxylation of the sensing layer increasing with increasing pH. The EIS analysis carried out in the frequency range 10 Hz–2 MHz showed that the electrical parameters of the sensitive electrodes in the low frequency range were distinctly dependent on pH. The charge transfer and ionic exchange occurring at metal oxide-solution interface were indicated as processes responsible for the sensing mechanism of thick film RuO_2-Ta_2O_5 pH sensors. - Highlights: • Conductimetric pH sensors with RuO_2-Ta_2O_5 thick film electrodes were developed. • Microstructure and elemental composition of the films were examined by SEM and EDX. • Sensing film composition and hydroxylation were studied by XPS as a function of pH. • Electrochemical reactions at oxide-solution interface were analyzed by EIS method. • Impact of solution pH, electrode composition and sintering temperature was studied.

  2. SiSn diodes: Theoretical analysis and experimental verification

    KAUST Repository

    Hussain, Aftab M.; Wehbe, Nimer; Hussain, Muhammad Mustafa

    2015-01-01

    We report a theoretical analysis and experimental verification of change in band gap of silicon lattice due to the incorporation of tin (Sn). We formed SiSn ultra-thin film on the top surface of a 4 in. silicon wafer using thermal diffusion of Sn

  3. Experimental Performance Analysis of Wireless Links for Healthcare ...

    African Journals Online (AJOL)

    Wireless networking is currently being deployed for various applications. However, the application of wireless networking in healthcare remains a challenge mainly because of security and reliability concerns. This paper presents experimental results of performance analysis of a wireless network for healthcare application ...

  4. Experimental bifurcation analysis of an impact oscillator – Determining stability

    DEFF Research Database (Denmark)

    Bureau, Emil; Schilder, Frank; Elmegård, Michael

    2014-01-01

    We propose and investigate three different methods for assessing stability of dynamical equilibrium states during experimental bifurcation analysis, using a control-based continuation method. The idea is to modify or turn off the control at an equilibrium state and study the resulting behavior...

  5. Experimental analysis of nonlinear problems in solid mechanics

    International Nuclear Information System (INIS)

    1982-01-01

    The booklet presents abstracts of papers from the Euromech Colloqium No. 152 held from Sept. 20th to 24th, 1982 in Wuppertal, Federal Republic of Germany. All the papers are dealing with Experimental Analysis of Nonlinear Problems in Solid Mechanics. (RW)

  6. Optimizing Nuclear Reaction Analysis (NRA) using Bayesian Experimental Design

    International Nuclear Information System (INIS)

    Toussaint, Udo von; Schwarz-Selinger, Thomas; Gori, Silvio

    2008-01-01

    Nuclear Reaction Analysis with 3 He holds the promise to measure Deuterium depth profiles up to large depths. However, the extraction of the depth profile from the measured data is an ill-posed inversion problem. Here we demonstrate how Bayesian Experimental Design can be used to optimize the number of measurements as well as the measurement energies to maximize the information gain. Comparison of the inversion properties of the optimized design with standard settings reveals huge possible gains. Application of the posterior sampling method allows to optimize the experimental settings interactively during the measurement process.

  7. Experimental design and quantitative analysis of microbial community multiomics.

    Science.gov (United States)

    Mallick, Himel; Ma, Siyuan; Franzosa, Eric A; Vatanen, Tommi; Morgan, Xochitl C; Huttenhower, Curtis

    2017-11-30

    Studies of the microbiome have become increasingly sophisticated, and multiple sequence-based, molecular methods as well as culture-based methods exist for population-scale microbiome profiles. To link the resulting host and microbial data types to human health, several experimental design considerations, data analysis challenges, and statistical epidemiological approaches must be addressed. Here, we survey current best practices for experimental design in microbiome molecular epidemiology, including technologies for generating, analyzing, and integrating microbiome multiomics data. We highlight studies that have identified molecular bioactives that influence human health, and we suggest steps for scaling translational microbiome research to high-throughput target discovery across large populations.

  8. An Experimental Metagenome Data Management and AnalysisSystem

    Energy Technology Data Exchange (ETDEWEB)

    Markowitz, Victor M.; Korzeniewski, Frank; Palaniappan, Krishna; Szeto, Ernest; Ivanova, Natalia N.; Kyrpides, Nikos C.; Hugenholtz, Philip

    2006-03-01

    The application of shotgun sequencing to environmental samples has revealed a new universe of microbial community genomes (metagenomes) involving previously uncultured organisms. Metagenome analysis, which is expected to provide a comprehensive picture of the gene functions and metabolic capacity of microbial community, needs to be conducted in the context of a comprehensive data management and analysis system. We present in this paper IMG/M, an experimental metagenome data management and analysis system that is based on the Integrated Microbial Genomes (IMG) system. IMG/M provides tools and viewers for analyzing both metagenomes and isolate genomes individually or in a comparative context.

  9. Exergy analysis of an experimental heat transformer for water purification

    International Nuclear Information System (INIS)

    Rivera, W.; Huicochea, A.; Martinez, H.; Siqueiros, J.; Juarez, D.; Cadenas, E.

    2011-01-01

    First and second law of thermodynamics have been used to analyze the performance of an experimental heat transformer used for water purification. The pure water is produced in the auxiliary condenser delivering an amount of heat, which is recycled into the heat transformer increasing the heat source temperatures and also the internal, external and exergy coefficients of performance. The theoretical and experimental study was divided into two parts. In the first part, a second law analysis was carried out to the experimental system showing that the absorber and the condenser are the components with the highest irreversibilities. In the second part, with the results obtained from the second law analysis, new test runs were carried out at similar conditions than the former but varying only one selected temperature at the time. Comparing the COP (coefficient of performance) between the old and new test runs, it was shown that higher internal, external and exergy coefficients of performance were obtained in all the new test runs. Also it was shown that the ECOP (exergy coefficient of performance) increases with an increment of the amount of the purified water produced and with the decrease of the flow ratio. -- Research highlights: → By the first time an experimental results of a heat transformer for water purification with heat recycling has been presented. → An exergy analysis has been carried out in order to identify the irreversibilities in the main components of the system. → With the results obtained of the second law analysis new experimental test runs were carried out minimizing the system irreversibilities and furthermore increasing the system efficiency.

  10. An approach to the analysis of SDSS spectroscopic outliers based on self-organizing maps. Designing the outlier analysis software package for the next Gaia survey

    Science.gov (United States)

    Fustes, D.; Manteiga, M.; Dafonte, C.; Arcay, B.; Ulla, A.; Smith, K.; Borrachero, R.; Sordo, R.

    2013-11-01

    Aims: A new method applied to the segmentation and further analysis of the outliers resulting from the classification of astronomical objects in large databases is discussed. The method is being used in the framework of the Gaia satellite Data Processing and Analysis Consortium (DPAC) activities to prepare automated software tools that will be used to derive basic astrophysical information that is to be included in final Gaia archive. Methods: Our algorithm has been tested by means of simulated Gaia spectrophotometry, which is based on SDSS observations and theoretical spectral libraries covering a wide sample of astronomical objects. Self-organizing maps networks are used to organize the information in clusters of objects, as homogeneously as possible according to their spectral energy distributions, and to project them onto a 2D grid where the data structure can be visualized. Results: We demonstrate the usefulness of the method by analyzing the spectra that were rejected by the SDSS spectroscopic classification pipeline and thus classified as "UNKNOWN". First, our method can help distinguish between astrophysical objects and instrumental artifacts. Additionally, the application of our algorithm to SDSS objects of unknown nature has allowed us to identify classes of objects with similar astrophysical natures. In addition, the method allows for the potential discovery of hundreds of new objects, such as white dwarfs and quasars. Therefore, the proposed method is shown to be very promising for data exploration and knowledge discovery in very large astronomical databases, such as the archive from the upcoming Gaia mission.

  11. Proposal of AAA-battery-size one-shot ATR Fourier spectroscopic imager for on-site analysis: Simultaneous measurement of multi-components with high accuracy

    Science.gov (United States)

    Hosono, Satsuki; Qi, Wei; Sato, Shun; Suzuki, Yo; Fujiwara, Masaru; Hiramatsu, Hiroyuki; Suzuki, Satoru; Abeygunawardhana, P. K. W.; Wada, Kenji; Nishiyama, Akira; Ishimaru, Ichiro

    2015-03-01

    For simultaneous measurement of multi-components on-site like factories, the ultra-compact (diameter: 9[mm], length: 45[mm], weight: 200[g]) one-shot ATR (Attenuated Total Reflection) Fourier spectroscopic imager was proposed. Because the proposed one-shot Fourier spectroscopic imaging is based on spatial-phase-shift interferometer, interferograms could be obtained with simple optical configurations. We introduced the transmission-type relativeinclined phase-shifter, that was constructed with a cuboid prism and a wedge prism, onto the optical Fourier transform plane of infinity corrected optical systems. And also, small light-sources and cameras in the mid-infrared light region, whose size are several millimeter on a side, are essential components for the ultra-compact spectroscopic configuration. We selected the Graphite light source (light source area: 1.7×1.7[mm], maker: Hawkeye technologies) whose radiation factor was high. Fortunately, in these days we could apply the cost-effective 2-dimensional light receiving device for smartphone (e.g. product name: LEPTON, maker: FLIR, price: around 400USD). In the case of alcoholic drinks factory, conventionally workers measure glucose and ethanol concentrations by bringing liquid solution back to laboratories every day. The high portable spectroscopy will make it possible to measure multi-components simultaneously on manufacturing scene. But we found experimentally that absorption spectrum of glucose and water and ethanol were overlapped each other in near infrared light region. But for mid-infrared light region, we could distinguish specific absorption peaks of glucose (@10.5[μm]) and ethanol (@11.5[μm]) independently from water absorption. We obtained standard curve between absorption (@9.6[μm]) and ethanol concentration with high correlation coefficient 0.98 successfully by ATR imaging-type 2-dimensional Fourier spectroscopy (wavelength resolution: 0.057[μm]) with the graphite light source (maker: Hawkeye

  12. Spectroscopic methods

    International Nuclear Information System (INIS)

    Ivanovich, M.; Murray, A.

    1992-01-01

    The principles involved in the interaction of nuclear radiation with matter are described, as are the principles behind methods of radiation detection. Different types of radiation detectors are described and methods of detection such as alpha, beta and gamma spectroscopy, neutron activation analysis are presented. Details are given of measurements of uranium-series disequilibria. (UK)

  13. First line shape analysis and spectroscopic parameters for the ν11 band of 12C2H4

    KAUST Repository

    Es-sebbar, Et-touhami

    2016-08-11

    An accurate knowledge of line intensities, collisional broadening coefficients and narrowing parameters is necessary for the interpretation of high-resolution infrared spectra of the Earth and other planetary atmospheres. One of the most promising spectral domains for (C2H4)-C-12 monitoring in such environments is located near the 336 gm window, through its v(11) C-H stretching mode. In this paper, we report an extensive study in which we precisely determine spectroscopic parameters of (C2H4)-C-12 v(11) band at 297 +/- 1 K, using a narrow Difference-Frequency-Generation (DFG) laser with 10(-4) cm(-1) resolution. Absorption measurements were performed in the 2975-2980 cm(-1) spectral window to investigate 32 lines corresponding to where, J\\'ka\\',kc\\'<- Jka,kc, 5 <= J <= 7; 0.5 <= K-a <= 6 and 1 <= K-c <= 14. Spectroscopic parameters are retrieved using either Voigt or appropriate Galatry profile to simulate the measured (C2H4)-C-12 line shape. Line intensities along with self-broadening coefficients are reported for all lines. Narrowing coefficients for each isolated line are also derived. To our knowledge, the current study reports the first extensive spectroscopic parameter measurements of the (C2H4)-C-12 v(11) band in the 2975-2980 cm(-1) range. (C) 2016 Elsevier Ltd. All rights reserved.

  14. First line shape analysis and spectroscopic parameters for the ν11 band of 12C2H4

    KAUST Repository

    Es-sebbar, Et-touhami; Mantzaras, John; Benilan, Yves; Farooq, Aamir

    2016-01-01

    An accurate knowledge of line intensities, collisional broadening coefficients and narrowing parameters is necessary for the interpretation of high-resolution infrared spectra of the Earth and other planetary atmospheres. One of the most promising spectral domains for (C2H4)-C-12 monitoring in such environments is located near the 336 gm window, through its v(11) C-H stretching mode. In this paper, we report an extensive study in which we precisely determine spectroscopic parameters of (C2H4)-C-12 v(11) band at 297 +/- 1 K, using a narrow Difference-Frequency-Generation (DFG) laser with 10(-4) cm(-1) resolution. Absorption measurements were performed in the 2975-2980 cm(-1) spectral window to investigate 32 lines corresponding to where, J'ka',kc'<- Jka,kc, 5 <= J <= 7; 0.5 <= K-a <= 6 and 1 <= K-c <= 14. Spectroscopic parameters are retrieved using either Voigt or appropriate Galatry profile to simulate the measured (C2H4)-C-12 line shape. Line intensities along with self-broadening coefficients are reported for all lines. Narrowing coefficients for each isolated line are also derived. To our knowledge, the current study reports the first extensive spectroscopic parameter measurements of the (C2H4)-C-12 v(11) band in the 2975-2980 cm(-1) range. (C) 2016 Elsevier Ltd. All rights reserved.

  15. The BCD of response time analysis in experimental economics.

    Science.gov (United States)

    Spiliopoulos, Leonidas; Ortmann, Andreas

    2018-01-01

    For decisions in the wild, time is of the essence. Available decision time is often cut short through natural or artificial constraints, or is impinged upon by the opportunity cost of time. Experimental economists have only recently begun to conduct experiments with time constraints and to analyze response time (RT) data, in contrast to experimental psychologists. RT analysis has proven valuable for the identification of individual and strategic decision processes including identification of social preferences in the latter case, model comparison/selection, and the investigation of heuristics that combine speed and performance by exploiting environmental regularities. Here we focus on the benefits, challenges, and desiderata of RT analysis in strategic decision making. We argue that unlocking the potential of RT analysis requires the adoption of process-based models instead of outcome-based models, and discuss how RT in the wild can be captured by time-constrained experiments in the lab. We conclude that RT analysis holds considerable potential for experimental economics, deserves greater attention as a methodological tool, and promises important insights on strategic decision making in naturally occurring environments.

  16. Spectroscopic ellipsometry and polarimetry for materials and systems analysis at the nanometer scale: state-of-the-art, potential, and perspectives

    Science.gov (United States)

    Bergmair, Michael; Bruno, Giovanni; Cattelan, Denis; Cobet, Christoph; de Martino, Antonello; Fleischer, Karsten; Dohcevic-Mitrovic, Zorana; Esser, Norbert; Galliet, Melanie; Gajic, Rados; Hemzal, Dušan; Hingerl, Kurt; Humlicek, Josef; Ossikovski, Razvigor; Popovic, Zoran V.; Saxl, Ottilia

    2009-01-01

    This paper discusses the fundamentals, applications, potential, limitations, and future perspectives of polarized light reflection techniques for the characterization of materials and related systems and devices at the nanoscale. These techniques include spectroscopic ellipsometry, polarimetry, and reflectance anisotropy. We give an overview of the various ellipsometry strategies for the measurement and analysis of nanometric films, metal nanoparticles and nanowires, semiconductor nanocrystals, and submicron periodic structures. We show that ellipsometry is capable of more than the determination of thickness and optical properties, and it can be exploited to gain information about process control, geometry factors, anisotropy, defects, and quantum confinement effects of nanostructures. PMID:21170135

  17. Spectroscopic ellipsometry and polarimetry for materials and systems analysis at the nanometer scale: state-of-the-art, potential, and perspectives

    Energy Technology Data Exchange (ETDEWEB)

    Losurdo, Maria, E-mail: maria.losurdo@ba.imip.cnr.i [National Council of Research-Institute of Inorganic Methodologies and of Plasmas, CNR-IMIP (Italy); Bergmair, Michael [Johannes Kepler University Linz, Christian Doppler Laboratory for Surface Optics, Center for Surface- and Nanoanalytics (Austria); Bruno, Giovanni [National Council of Research-Institute of Inorganic Methodologies and of Plasmas, CNR-IMIP (Italy); Cattelan, Denis, E-mail: denis.cattelan@horiba.co [HORIBA Scientific, Thin Film Division (France); Cobet, Christoph [ISAS Institute for Analytical Sciences, Department Berlin (Germany); Martino, Antonello de [Ecole Polytechnique, Centre National de la Recherche Scientique (CNRS-LPICM) (France); Fleischer, Karsten [ISAS Institute for Analytical Sciences, Department Berlin (Germany); Dohcevic-Mitrovic, Zorana [Institute of Physics, Center for Solid State Physics and New Materials (Serbia); Esser, Norbert [ISAS Institute for Analytical Sciences, Department Berlin (Germany); Galliet, Melanie, E-mail: melanie.gaillet@horiba.co [HORIBA Scientific, Thin Film Division (France); Gajic, Rados [Institute of Physics, Center for Solid State Physics and New Materials (Serbia); Hemzal, Dusan; Hingerl, Kurt [Johannes Kepler University Linz, Christian Doppler Laboratory for Surface Optics, Center for Surface- and Nanoanalytics (Austria); Humlicek, Josef; Ossikovski, Razvigor [Ecole Polytechnique, Centre National de la Recherche Scientique (CNRS-LPICM) (France); Popovic, Zoran V. [Institute of Physics, Center for Solid State Physics and New Materials (Serbia); Saxl, Ottilia [Institute of Nanotechnology (United Kingdom)

    2009-10-15

    This paper discusses the fundamentals, applications, potential, limitations, and future perspectives of polarized light reflection techniques for the characterization of materials and related systems and devices at the nanoscale. These techniques include spectroscopic ellipsometry, polarimetry, and reflectance anisotropy. We give an overview of the various ellipsometry strategies for the measurement and analysis of nanometric films, metal nanoparticles and nanowires, semiconductor nanocrystals, and submicron periodic structures. We show that ellipsometry is capable of more than the determination of thickness and optical properties, and it can be exploited to gain information about process control, geometry factors, anisotropy, defects, and quantum confinement effects of nanostructures.

  18. Spectroscopic ellipsometry and polarimetry for materials and systems analysis at the nanometer scale: state-of-the-art, potential, and perspectives

    International Nuclear Information System (INIS)

    Losurdo, Maria; Bergmair, Michael; Bruno, Giovanni; Cattelan, Denis; Cobet, Christoph; Martino, Antonello de; Fleischer, Karsten; Dohcevic-Mitrovic, Zorana; Esser, Norbert; Galliet, Melanie; Gajic, Rados; Hemzal, Dusan; Hingerl, Kurt; Humlicek, Josef; Ossikovski, Razvigor; Popovic, Zoran V.; Saxl, Ottilia

    2009-01-01

    This paper discusses the fundamentals, applications, potential, limitations, and future perspectives of polarized light reflection techniques for the characterization of materials and related systems and devices at the nanoscale. These techniques include spectroscopic ellipsometry, polarimetry, and reflectance anisotropy. We give an overview of the various ellipsometry strategies for the measurement and analysis of nanometric films, metal nanoparticles and nanowires, semiconductor nanocrystals, and submicron periodic structures. We show that ellipsometry is capable of more than the determination of thickness and optical properties, and it can be exploited to gain information about process control, geometry factors, anisotropy, defects, and quantum confinement effects of nanostructures.

  19. SiSn diodes: Theoretical analysis and experimental verification

    KAUST Repository

    Hussain, Aftab M.

    2015-08-24

    We report a theoretical analysis and experimental verification of change in band gap of silicon lattice due to the incorporation of tin (Sn). We formed SiSn ultra-thin film on the top surface of a 4 in. silicon wafer using thermal diffusion of Sn. We report a reduction of 0.1 V in the average built-in potential, and a reduction of 0.2 V in the average reverse bias breakdown voltage, as measured across the substrate. These reductions indicate that the band gap of the silicon lattice has been reduced due to the incorporation of Sn, as expected from the theoretical analysis. We report the experimentally calculated band gap of SiSn to be 1.11 ± 0.09 eV. This low-cost, CMOS compatible, and scalable process offers a unique opportunity to tune the band gap of silicon for specific applications.

  20. New experimental and analysis methods in I-DLTS

    International Nuclear Information System (INIS)

    Pandey, S.U.; Middelkamp, P.; Li, Z.; Eremin, V.

    1998-02-01

    A new experimental apparatus to perform I-DLTS measurements is presented. The method is shown to be faster and more sensitive than traditional double boxcar I-DLTS systems. A novel analysis technique utilizing multiple exponential fits to the I-DLTS signal from a highly neutron irradiated silicon sample is presented with a discussion of the results. It is shown that the new method has better resolution and can deconvolute overlapping peaks more accurately than previous methods

  1. EXPERIMENTAL ANALYSIS OF THE CHARACTERISTIC PERFORMANCE OF STANDALONE PHOTOVOLTAIC SYSTEM

    OpenAIRE

    Birendra Kishore; Anirban Nandy*; O.P. Pandey

    2016-01-01

    This paper demonstrates an insight solar PV Stand Alone system which is a practical model with a halogen light source. At different situations the performance of solar PV cells are analyzed. The system produces power with depending on the change in halogen light intensity & temperature. A theoretical & experimental analysis of the PV cell can be achieved. In this paper the I-V & P-V characteristic of the solar photovoltaic cells with changes in temperature and isolation have been showed. With...

  2. Compressed shell conditions extracted from spectroscopic analysis of Ti K-shell absorption spectra with evaluation of line self-emission

    Energy Technology Data Exchange (ETDEWEB)

    Johns, H. M.; Mancini, R. C.; Hakel, P.; Nagayama, T. [Physics Department, University of Nevada, Reno, 1664 N. Virginia St., Reno, Nevada 89557 (United States); Smalyuk, V. A.; Regan, S. P.; Delettrez, J. [Laboratory for Laser Energetics, University of Rochester, 250 E. River Road, Rochester, New York 14623 (United States)

    2014-08-15

    Ti-doped tracer layers embedded in the shell at varying distances from the fuel-shell interface serve as a spectroscopic diagnostic for direct-drive experiments conducted at OMEGA. Detailed modeling of Ti K-shell absorption spectra produced in the tracer layer considers n = 1–2 transitions in F- through Li-like Ti ions in the 4400–4800 eV range, both including and excluding line self-emission. Testing the model on synthetic spectra generated from 1-D LILAC hydrodynamic simulations reveals that the model including self-emission best reproduces the simulation, while the model excluding self-emission overestimates electron temperature T{sub e} and density N{sub e} to a higher degree for layers closer to the core. The prediction of the simulation that the magnitude of T{sub e} and duration of Ti absorption will be strongly tied to the distance of the layer from the core is consistent with the idea that regions of the shell close to the core are more significantly heated by thermal transport out of the hot dense core, but more distant regions are less affected by it. The simulation predicts more time variation in the observed T{sub e}, N{sub e} conditions in the compressed shell than is observed in the experiment, analysis of which reveals conditions remain in the range T{sub e} = 400–600 eV and N{sub e} = 3.0–10.0 × 10{sup 24} cm{sup −3} for all but the most distant Ti-doped layer, with error bars ∼5% T{sub e} value and ∼10% N{sub e} on average. The T{sub e}, N{sub e} conditions of the simulation lead to a greater degree of ionization for zones close to the core than occurs experimentally, and less ionization for zones far from the core.

  3. Spectroscopic characterization of low dose rate brachytherapy sources

    Science.gov (United States)

    Beach, Stephen M.

    The low dose rate (LDR) brachytherapy seeds employed in permanent radioactive-source implant treatments usually use one of two radionuclides, 125I or 103Pd. The theoretically expected source spectroscopic output from these sources can be obtained via Monte Carlo calculation based upon seed dimensions and materials as well as the bare-source photon emissions for that specific radionuclide. However the discrepancies resulting from inconsistent manufacturing of sources in comparison to each other within model groups and simplified Monte Carlo calculational geometries ultimately result in undesirably large uncertainties in the Monte Carlo calculated values. This dissertation describes experimentally attained spectroscopic outputs of the clinically used brachytherapy sources in air and in liquid water. Such knowledge can then be applied to characterize these sources by a more fundamental and metro logically-pure classification, that of energy-based dosimetry. The spectroscopic results contained within this dissertation can be utilized in the verification and benchmarking of Monte Carlo calculational models of these brachytherapy sources. This body of work was undertaken to establish a usable spectroscopy system and analysis methods for the meaningful study of LDR brachytherapy seeds. The development of a correction algorithm and the analysis of the resultant spectroscopic measurements are presented. The characterization of the spectrometer and the subsequent deconvolution of the measured spectrum to obtain the true spectrum free of any perturbations caused by the spectrometer itself is an important contribution of this work. The approach of spectroscopic deconvolution that was applied in this work is derived in detail and it is applied to the physical measurements. In addition, the spectroscopically based analogs to the LDR dosimetry parameters that are currently employed are detailed, as well as the development of the theory and measurement methods to arrive at these

  4. Analytical and experimental vibration analysis of BWR pressure vessel internals

    International Nuclear Information System (INIS)

    Krutzik, N.; Schad, O.

    1975-01-01

    This report attempts to evaluate the validity as well as quality of several analytical methods in the light of presently available experimental data for the internals of pressure vessels of boiling-water-reactor-types. The experimental checks were performed after the numerical analysis was completed and showed the accuracy of the numerical results. The analytical investigations were done by finite element programmes - 2-dimensional as well as 3-dimensional, where the effect of the mass distribution with parts of virtual masses on the dynamic response could be studied in depth. The experimental data were collected at various different plants and with different mass correlations. Besides evaluating the dynamic characteristics of the components, tests were also performed to evaluate the vibrations of the pressure vessel relative to the main structure. After analysing extensive recorded data much better understanding of the response under a variety of loading- and boundary conditions could be gained. The comparison of the results of analytical studies with the experimental results made a broad qualitative evaluation possible. (Auth.)

  5. Nanosecond and femtosecond mass spectroscopic analysis of a molecular beam produced by the spray-jet technique

    International Nuclear Information System (INIS)

    Yamada, Toshiki; Shinohara, Hidenori; Kamikado, Toshiya; Okuno, Yoshishige; Suzuki, Hitoshi; Mashiko, Shinro; Yokoyama, Shiyoshi

    2008-01-01

    The spray-jet molecular beam apparatus enabled us to produce a molecular beam of non-volatile molecules under high vacuum from a sprayed mist of sample solutions. The apparatus has been used in spectroscopic studies and as a means of molecular beam deposition. We analyzed the molecular beam, consisting of non-volatile, solvent, and carrier-gas molecules, by using femtosecond- and nanosecond- laser mass spectroscopy. The information thus obtained provided insight into the molecular beam produced by the spray-jet technique

  6. DMFC anode polarization: Experimental analysis and model validation

    Energy Technology Data Exchange (ETDEWEB)

    Casalegno, A.; Marchesi, R. [Dipartimento di Energetica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

    2008-01-03

    Anode two-phase flow has an important influence on DMFC performance and methanol crossover. In order to elucidate two-phase flow influence on anode performance, in this work, anode polarization is investigated combining experimental and modelling approach. A systematic experimental analysis of operating conditions influence on anode polarization is presented. Hysteresis due to operating condition is observed; experimental results suggest that it arises from methanol accumulation and has to be considered in evaluating DMFC performances and measurements reproducibility. A model of DMFC anode polarization is presented and utilised as tool to investigate anode two-phase flow. The proposed analysis permits one to produce a confident interpretation of the main involved phenomena. In particular, it confirms that methanol electro-oxidation kinetics is weakly dependent on methanol concentration and that methanol transport in gas phase produces an important contribution in anode feeding. Moreover, it emphasises the possibility to optimise anode flow rate in order to improve DMFC performance and reduce methanol crossover. (author)

  7. Experimental analysis of an autothermal reformer for automotive purposes

    International Nuclear Information System (INIS)

    Caners, C.; Peppley, B.; Harrison, S.; Oosthuizen, P.

    2004-01-01

    This paper describes the experimental analysis, concomitant with modeling research, to determine improved operating parameters and design of an autothermal reformer. The reformer, utilizing both partial oxidation and steam reforming reactions, along with the water gas shift phenomena is well suited for the mobile application of transportation. This is due to the novel geometry of the autothermal reformer, which seeks to improve the heat transfer characteristics of the process, whereby the exothermic partial oxidation reaction provides the heat energy required to drive the steam reforming reaction, to the point of a thermally neutral system. The paper will present data from the experimental results of reforming iso-octane as a surrogate for gasoline in the form of reformate composition, iso-octane conversion percentages and efficiencies in terms of hydrogen realized per mol of fuel input. (author)

  8. Experimental Bifurcation Analysis Using Control-Based Continuation

    DEFF Research Database (Denmark)

    Bureau, Emil; Starke, Jens

    The focus of this thesis is developing and implementing techniques for performing experimental bifurcation analysis on nonlinear mechanical systems. The research centers around the newly developed control-based continuation method, which allows to systematically track branches of stable...... the resulting behavior, we propose and test three different methods for assessing stability of equilibrium states during experimental continuation. We show that it is possible to determine the stability without allowing unbounded divergence, and that it is under certain circumstances possible to quantify...... and unstable equilibria under variation of parameters. As a test case we demonstrate that it is possible to track the complete frequency response, including the unstable branches, for a harmonically forced impact oscillator with hardening spring nonlinearity, controlled by electromagnetic actuators. The method...

  9. Electrical and spectroscopic analysis of mono- and multi-tip pulsed corona discharges in air at atmospheric pressure

    Science.gov (United States)

    Mraihi, A.; Merbahi, N.; Yousfi, M.; Abahazem, A.; Eichwald, O.

    2011-12-01

    This work is devoted to the analysis of experimental results obtained in dry air at atmospheric pressure in a positive point-to-plane corona discharge under a pulsed applied voltage in the cases of anodic mono- and multi-tips. In the mono-tip case, the peak corona current is analysed as a function of several experimental parameters such as magnitude, frequency and duration of pulsed voltage and gap distance. The variation of the corona discharge current is correlated with the ozone production. Then in the multi-tip case, the electrical behaviour is analysed as a function of the distance between two contiguous tips and the tip number in order to highlight the region of creation active species for the lowest dissipated power. Intensified charge-coupled device pictures and electric field calculations as a function of inter-tip distance are performed to analyse the mutual effect between two contiguous tips. The optical emission spectra are measured in the UV-visible-NIR wavelength range between 200 nm and 800 nm, in order to identify the main excited species formed in an air corona discharge such as the usual first and second positive systems with first negative systems of molecular nitrogen. The identification of atomic species (O triplet and N) and the quenching of NOγ emission bands are also emphasized.

  10. Electrical and spectroscopic analysis of mono- and multi-tip pulsed corona discharges in air at atmospheric pressure

    International Nuclear Information System (INIS)

    Mraihi, A; Merbahi, N; Yousfi, M; Abahazem, A; Eichwald, O

    2011-01-01

    This work is devoted to the analysis of experimental results obtained in dry air at atmospheric pressure in a positive point-to-plane corona discharge under a pulsed applied voltage in the cases of anodic mono- and multi-tips. In the mono-tip case, the peak corona current is analysed as a function of several experimental parameters such as magnitude, frequency and duration of pulsed voltage and gap distance. The variation of the corona discharge current is correlated with the ozone production. Then in the multi-tip case, the electrical behaviour is analysed as a function of the distance between two contiguous tips and the tip number in order to highlight the region of creation active species for the lowest dissipated power. Intensified charge-coupled device pictures and electric field calculations as a function of inter-tip distance are performed to analyse the mutual effect between two contiguous tips. The optical emission spectra are measured in the UV–visible–NIR wavelength range between 200 nm and 800 nm, in order to identify the main excited species formed in an air corona discharge such as the usual first and second positive systems with first negative systems of molecular nitrogen. The identification of atomic species (O triplet and N) and the quenching of NOγ emission bands are also emphasized.

  11. Experimental modal analysis of components of the LHC experiments

    CERN Document Server

    Guinchard, M; Catinaccio, A; Kershaw, K; Onnela, A

    2007-01-01

    Experimental modal analysis of components of the LHC experiments is performed with the purpose of determining their fundamental frequencies, their damping and the mode shapes of light and fragile detector components. This process permits to confirm or replace Finite Element analysis in the case of complex structures (with cables and substructure coupling). It helps solving structural mechanical problems to improve the operational stability and determine the acceleration specifications for transport operations. This paper describes the hardware and software equipment used to perform a modal analysis on particular structures such as a particle detector and the method of curve fitting to extract the results of the measurements. This paper exposes also the main results obtained for the LHC Experiments.

  12. Spectroscopic and shadowgraphic analysis of laser induced plasmas in the orthogonal double pulse pre-ablation configuration

    International Nuclear Information System (INIS)

    Cristoforetti, G.; Legnaioli, S.; Pardini, L.; Palleschi, V.; Salvetti, A.; Tognoni, E.

    2006-01-01

    This work focuses on the study of the plumes obtained in the double pulse orthogonal Laser Induced Breakdown Spectroscopy (LIBS) in the pre-ablation configuration using both spectroscopic and shadowgraphic approaches. Single and double pulse LIBS experiments were carried out on a brass sample in air. Both the distance of the air plasma from the target surface and the interpulse delay were varied (respectively in the range 0.1-4.2 mm and up to 50 μs) revealing a significant variation of the plasma emission and of the plume-shock wave dynamical expansion in different cases. The intensity of both atomic and ionized zinc lines was measured in all the cases, allowing the calculation of the spatially averaged temperature and electron density and an estimation of the ablated mass. The line intensities and the thermodynamic parameters obtained by the spectroscopic measurements were discussed bearing in mind the dynamical expansion characteristics obtained from the shadowgraphic approach. All the data seem to be consistent with the model previously proposed for the double pulse collinear configuration where the line enhancement is mainly attributed to the ambient gas rarefaction produced by the first laser pulse, which causes a less effective shielding of the second laser pulse

  13. Normal-incidence spectroscopic ellipsometry for critical dimension monitoring

    International Nuclear Information System (INIS)

    Huang, Hsu-Ting; Kong, Wei; Terry, Fred Lewis

    2001-01-01

    In this letter, we show that normal-incidence spectroscopic ellipsometry can be used for high-accuracy topography measurements on surface relief gratings. We present both experimental and theoretical results which show that spectroscopic ellipsometry or reflectance-difference spectroscopy at near-normal incidence coupled with vector diffraction theory for data analysis is capable of high-accuracy critical dimension (CD), feature height, and sidewall angle measurements in the extreme submicron regime. Quantitative comparisons of optical and cross-sectional scanning electron microscopy (SEM) topography measurements from a number of 350 nm line/space reactive-ion-etched Si gratings demonstrate the strong potential for in situ etching monitoring. This technique can be used for both ex situ and in situ applications and has the potential to replace the use of CD-SEM measurements in some applications. [copyright] 2001 American Institute of Physics

  14. Experimental investigation of thermal neutron analysis based landmine detection technology

    International Nuclear Information System (INIS)

    Zeng Jun; Chu Chengsheng; Ding Ge; Xiang Qingpei; Hao Fanhua; Luo Xiaobing

    2013-01-01

    Background: Recently, the prompt gamma-rays neutron activation analysis method is wildly used in coal analysis and explosive detection, however there were less application about landmine detection using neutron method especially in the domestic research. Purpose: In order to verify the feasibility of Thermal Neutron Analysis (TNA) method used in landmine detection, and explore the characteristic of this technology. Methods: An experimental system of TNA landmine detection was built based on LaBr 3 (Ce) fast scintillator detector and 252 Cf isotope neutron source. The system is comprised of the thermal neutron transition system, the shield system, and the detector system. Results: On the basis of the TNA, the wide energy area calibration method especially to the high energy area was investigated, and the least detection time for a typical mine was defined. In this study, the 72-type anti-tank mine, the 500 g TNT sample and several interferential objects are tested in loess, red soil, magnetic soil and sand respectively. Conclusions: The experimental results indicate that TNA is a reliable demining method, and it can be used to confirm the existence of Anti-Tank Mines (ATM) and large Anti-Personnel Mines (APM) in complicated condition. (authors)

  15. Analysis of the experimental positron lifetime spectra by neural networks

    International Nuclear Information System (INIS)

    Avdic, S.; Chakarova, R.; Pazsit, I.

    2003-01-01

    This paper deals with the analysis of experimental positron lifetime spectra in polymer materials by using various algorithms of neural networks. A method based on the use of artificial neural networks for unfolding the mean lifetime and intensity of the spectral components of simulated positron lifetime spectra was previously suggested and tested on simulated data [Pazsit et al., Applied Surface Science, 149 (1998), 97]. In this work, the applicability of the method to the analysis of experimental positron spectra has been verified in the case of spectra from polymer materials with three components. It has been demonstrated that the backpropagation neural network can determine the spectral parameters with a high accuracy and perform the decomposition of lifetimes which differ by 10% or more. The backpropagation network has not been suitable for the identification of both the parameters and the number of spectral components. Therefore, a separate artificial neural network module has been designed to solve the classification problem. Module types based on self-organizing map and learning vector quantization algorithms have been tested. The learning vector quantization algorithm was found to have better performance and reliability. A complete artificial neural network analysis tool of positron lifetime spectra has been constructed to include a spectra classification module and parameter evaluation modules for spectra with a different number of components. In this way, both flexibility and high resolution can be achieved. (author)

  16. Experimental and Numerical Analysis of Notched Composites Under Tension Loading

    Science.gov (United States)

    Aidi, Bilel; Case, Scott W.

    2015-12-01

    Experimental quasi-static tests were performed on center notched carbon fiber reinforced polymer (CFRP) composites having different stacking sequences made of G40-600/5245C prepreg. The three-dimensional Digital Image Correlation (DIC) technique was used during quasi-static tests conducted on quasi-isotropic notched samples to obtain the distribution of strains as a function of applied stress. A finite element model was built within Abaqus to predict the notched strength and the strain profiles for comparison with measured results. A user-material subroutine using the multi-continuum theory (MCT) as a failure initiation criterion and an energy-based damage evolution law as implemented by Autodesk Simulation Composite Analysis (ASCA) was used to conduct a quantitative comparison of strain components predicted by the analysis and obtained in the experiments. Good agreement between experimental data and numerical analyses results are observed. Modal analysis was carried out to investigate the effect of static damage on the dominant frequencies of the notched structure using the resulted degraded material elements. The first in-plane mode was found to be a good candidate for tracking the level of damage.

  17. Experimental software for modeling and interpreting educational data analysis processes

    Directory of Open Access Journals (Sweden)

    Natalya V. Zorina

    2017-12-01

    Full Text Available Problems, tasks and processes of educational data mining are considered in this article. The objective is to create a fundamentally new information system of the University using the results educational data analysis. One of the functions of such a system is knowledge extraction from accumulated in the operation process data. The creation of the national system of this type is an iterative and time-consuming process requiring the preliminary studies and incremental prototyping modules. The novelty of such systems is that there is a lack of those using this methodology of the development, for this purpose a number of experiments was carried out in order to collect data, choose appropriate methods for the study and to interpret them. As a result of the experiment, the authors were available sources available for analysis in the information environment of the home university. The data were taken from the semester performance, obtained from the information system of the training department of the Institute of IT MTU MIREA, the data obtained as a result of the independent work of students and data, using specially designed Google-forms. To automate the collection of information and analysis of educational data, an experimental software package was created. As a methodology for developing the experimental software complex, a decision was made using the methodologies of rational-empirical complexes (REX and single-experimentation program technologies (TPEI. The details of the program implementation of the complex are described in detail, conclusions are given about the availability of the data sources used, and conclusions are drawn about the prospects for further development.

  18. Complex experimental analysis of rifle-shooter interaction

    Directory of Open Access Journals (Sweden)

    Michał Taraszewski, M.ScEng, PhD. candidate

    2017-10-01

    Full Text Available In this study, a complex analysis of a man-weapon interaction based on experimental effort is presented. The attention is focused on how a shooter can influence on a rifle, opposite to generally considered in literature rifle's impact on a shooter. It is shown, based on the kbk AKM weapon, that each support point of the rifle has an substantial impact on the system. It is said that identifying human reactions on weapon may let to describe gun movement and thus may be applied to weapon accuracy determination.

  19. Analysis and discussion on the experimental data of electrolyte analyzer

    Science.gov (United States)

    Dong, XinYu; Jiang, JunJie; Liu, MengJun; Li, Weiwei

    2018-06-01

    In the subsequent verification of electrolyte analyzer, we found that the instrument can achieve good repeatability and stability in repeated measurements with a short period of time, in line with the requirements of verification regulation of linear error and cross contamination rate, but the phenomenon of large indication error is very common, the measurement results of different manufacturers have great difference, in order to find and solve this problem, help enterprises to improve quality of product, to obtain accurate and reliable measurement data, we conducted the experimental evaluation of electrolyte analyzer, and the data were analyzed by statistical analysis.

  20. Remote Experimental Site: A command and analysis center for ''Big Physics'' experimentation

    International Nuclear Information System (INIS)

    Casper, T.A.; Lennon, W.J.

    1991-09-01

    The next generation of tokamaks, ITER or BPX, will be characterized by an even greater emphasis on joint operation and experimentation. With anticipation of an increased number and diversity of collaborations, we are preparing for such shared facilities by developing a systematic approach to remote, joint physics operation involving experimental teams at several locations. The local area network of computers used for control and data acquisition on present and future experiments can be extended over a wide area network to provide a mechanism for remote operation of subsystems required for physics experiments. The technology required for high bandwidth (≥45Mbps) connections between multiple sites either exists or will be available over the next few years. With the rapid development of high performance workstations, network interfaces, distributed computing, and video conferencing, we can proceed with the development of a system of control and analysis sites to provide for consistent, efficient, and continuing collaborations. Early establishment of such sites could also enhance existing joint design and development efforts. 2 refs., 3 figs

  1. Thermoelectric Generation Of Current - Theoretical And Experimental Analysis

    Science.gov (United States)

    Ruciński, Adam; Rusowicz, Artur

    2017-12-01

    This paper provides some information about thermoelectric technology. Some new materials with improved figures of merit are presented. These materials in Peltier modules make it possible to generate electric current thanks to a temperature difference. The paper indicates possible applications of thermoelectric modules as interesting tools for using various waste heat sources. Some zero-dimensional equations describing the conditions of electric power generation are given. Also, operating parameters of Peltier modules, such as voltage and electric current, are analyzed. The paper shows chosen characteristics of power generation parameters. Then, an experimental stand for ongoing research and experimental measurements are described. The authors consider the resistance of a receiver placed in the electric circuit with thermoelectric elements. Finally, both the analysis of experimental results and conclusions drawn from theoretical findings are presented. Voltage generation of about 1.5 to 2.5 V for the temperature difference from 65 to 85 K was observed when a bismuth telluride thermoelectric couple (traditionally used in cooling technology) was used.

  2. Thermoelectric Generation Of Current – Theoretical And Experimental Analysis

    Directory of Open Access Journals (Sweden)

    Ruciński Adam

    2017-12-01

    Full Text Available This paper provides some information about thermoelectric technology. Some new materials with improved figures of merit are presented. These materials in Peltier modules make it possible to generate electric current thanks to a temperature difference. The paper indicates possible applications of thermoelectric modules as interesting tools for using various waste heat sources. Some zero-dimensional equations describing the conditions of electric power generation are given. Also, operating parameters of Peltier modules, such as voltage and electric current, are analyzed. The paper shows chosen characteristics of power generation parameters. Then, an experimental stand for ongoing research and experimental measurements are described. The authors consider the resistance of a receiver placed in the electric circuit with thermoelectric elements. Finally, both the analysis of experimental results and conclusions drawn from theoretical findings are presented. Voltage generation of about 1.5 to 2.5 V for the temperature difference from 65 to 85 K was observed when a bismuth telluride thermoelectric couple (traditionally used in cooling technology was used.

  3. Analysis of biogas transformation in experimental biogas plant

    Directory of Open Access Journals (Sweden)

    Eva Jelínková

    2011-01-01

    Full Text Available The topic of this paper is the analysis of anaerobic fermentation in an experimental biogas plant. Technological processes and operation parameters were monitored; these processes and parameters include, for example, the optimal structure of the input material and the consideration of the prolonging of the duration of the fermentation process. The goal of prolonging the fermentation process is to obtain higher biogas (and methane production and to decrease the fermentation residue effluvial emissions. Emphasis is also laid on the mutual co-fermentation of substrates with regard to further use of the results in solving technological problems in other biogas plants. This technological process was first monitored in 2009; that is, before the planned intensification and modernization of the experimental biogas plant. Thus, the evaluation of the process could become part of the planned intensification and modernization of the chosen biogas plant (extended by the addition of the second stage of methanogenesis. The results obtained from the experimental biogas plant, which is one of the pioneering biogas plants in the Czech Republic, may serve, to other biogas operators, as a base for the preparation of suitable input, and for improving the efficiency of anaerobic fermentation within their biogas plants. The goal of the improvement of the fermentation process is to fulfill the ecological aspects; that is, to cut down CO2 emissions and to reduce the negative impact of the fermentation process on the environment (reduction of effluvium and noise originating in biogas plants.

  4. Desiccant wheels for air humidification: An experimental and numerical analysis

    International Nuclear Information System (INIS)

    De Antonellis, Stefano; Intini, Manuel; Joppolo, Cesare Maria; Molinaroli, Luca; Romano, Francesco

    2015-01-01

    Highlights: • The use of desiccant wheel to humidify an air stream is investigated. • Air humidification is obtained by extracting water vapour from outdoor air. • Experimental tests in winter humidification conditions are performed. • The design of the proposed humidification system is numerically analyzed. • Effects of boundary conditions on humidification capacity are investigated. - Abstract: In this work the use of a desiccant wheel for air humidification is investigated through a numerical and experimental approach. In the proposed humidification system, water vapour is adsorbed from outdoor environment and it is released directly to the air stream supplied to the building. Such a system can be an interesting alternative to steam humidifiers in hospitals or, more generally, in applications where air contamination is a critical issue and therefore adiabatic humidifiers are not allowed. Performance of the proposed system is deeply investigated and optimal values of desiccant wheel configuration parameters are discussed. It is shown that in the investigated conditions, which are representative of Southern Europe winter climate, the system can properly match the latent load of the building. Finally, power consumption referred to the primary source of the proposed humidification system is compared to the one of steam humidifiers. The present analysis is carried out through experimental tests of a desiccant wheel in winter humidification conditions and through a phenomenological model of the device, based on heat and mass transfer equations.

  5. Advanced statistical analysis of Raman spectroscopic data for the identification of body fluid traces: semen and blood mixtures.

    Science.gov (United States)

    Sikirzhytski, Vitali; Sikirzhytskaya, Aliaksandra; Lednev, Igor K

    2012-10-10

    Conventional confirmatory biochemical tests used in the forensic analysis of body fluid traces found at a crime scene are destructive and not universal. Recently, we reported on the application of near-infrared (NIR) Raman microspectroscopy for non-destructive confirmatory identification of pure blood, saliva, semen, vaginal fluid and sweat. Here we expand the method to include dry mixtures of semen and blood. A classification algorithm was developed for differentiating pure body fluids and their mixtures. The classification methodology is based on an effective combination of Support Vector Machine (SVM) regression (data selection) and SVM Discriminant Analysis of preprocessed experimental Raman spectra collected using an automatic mapping of the sample. This extensive cross-validation of the obtained results demonstrated that the detection limit of the minor contributor is as low as a few percent. The developed methodology can be further expanded to any binary mixture of complex solutions, including but not limited to mixtures of other body fluids. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

  6. Spectroscopic analysis and charge transfer interaction studies of 4-benzyloxy-2-nitroaniline insecticide: A density functional theoretical approach

    Science.gov (United States)

    Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

    2015-01-01

    A widespread exploration on the intra-molecular charge transfer interaction through an efficient π-conjugated path from a strong electron-donor group (amino) to a strong electron-acceptor group (nitro) has been carried out using FTIR, FT-Raman, UV-Vis, fluorescence and NMR spectra on insecticide compound 4-benzyloxy-2-nitroaniline. Density functional theory method is used to determine optimized molecular geometry, harmonic vibrational wavenumbers and intensities using 6-311G(d,p) basis set by means of Gaussian 09W program suit. A comprehensive investigation on the sp2 to sp3 hybridization and non-planarity property has been performed. Natural bond orbital analysis is used to study the existence of C-H⋯O, N-H⋯O and C-H⋯π proper and improper hydrogen bonds. The HOMO and LUMO analysis reveals the possibility of charge transfer within the molecule. A complete assignment of the experimental absorption peaks in the ultraviolet region has also been performed. Isotropic chemical shifts of 13C, 1H, 15N and 18O NMR and nuclear spin-spin coupling constants have been computed using the gauge-invariant atomic orbital method. The biological activity of substituent amino and nitro groups are evident from the hydrogen bonds through which the target amino acids are linked to the drug as evidenced from molecular docking.

  7. Statistics in experimental design, preprocessing, and analysis of proteomics data.

    Science.gov (United States)

    Jung, Klaus

    2011-01-01

    High-throughput experiments in proteomics, such as 2-dimensional gel electrophoresis (2-DE) and mass spectrometry (MS), yield usually high-dimensional data sets of expression values for hundreds or thousands of proteins which are, however, observed on only a relatively small number of biological samples. Statistical methods for the planning and analysis of experiments are important to avoid false conclusions and to receive tenable results. In this chapter, the most frequent experimental designs for proteomics experiments are illustrated. In particular, focus is put on studies for the detection of differentially regulated proteins. Furthermore, issues of sample size planning, statistical analysis of expression levels as well as methods for data preprocessing are covered.

  8. Combining sequence-based prediction methods and circular dichroism and infrared spectroscopic data to improve protein secondary structure determinations

    Directory of Open Access Journals (Sweden)

    Lees Jonathan G

    2008-01-01

    Full Text Available Abstract Background A number of sequence-based methods exist for protein secondary structure prediction. Protein secondary structures can also be determined experimentally from circular dichroism, and infrared spectroscopic data using empirical analysis methods. It has been proposed that comparable accuracy can be obtained from sequence-based predictions as from these biophysical measurements. Here we have examined the secondary structure determination accuracies of sequence prediction methods with the empirically determined values from the spectroscopic data on datasets of proteins for which both crystal structures and spectroscopic data are available. Results In this study we show that the sequence prediction methods have accuracies nearly comparable to those of spectroscopic methods. However, we also demonstrate that combining the spectroscopic and sequences techniques produces significant overall improvements in secondary structure determinations. In addition, combining the extra information content available from synchrotron radiation circular dichroism data with sequence methods also shows improvements. Conclusion Combining sequence prediction with experimentally determined spectroscopic methods for protein secondary structure content significantly enhances the accuracy of the overall results obtained.

  9. Synthesis, spectroscopic characterization and a comparative study of the corrosion inhibitive efficiency of an α-aminophosphonate and Schiff base derivatives: Experimental and theoretical investigations

    Science.gov (United States)

    Benbouguerra, Khalissa; Chafaa, Salah; Chafai, Nadjib; Mehri, Mouna; Moumeni, Ouahiba; Hellal, Abdelkader

    2018-04-01

    New α-aminophosphonate (α-APD) and Schiff base (E-NDPIMA) derivatives have been prepared and their structures ware proved by IR, UV-Vis, 1H, 13C and 31P NMR spectroscopy. Their inhibitive capacities on the XC48 carbon steel corrosion in 0.5 mol L-1 H2SO4 solution were explored by weight loss, Tafel polarization, electrochemical impedance spectroscopy (EIS) and atomic force microscope (AFM). Experimental results illustrate that the synthesized compounds are an effectives inhibitors and the adsorption of inhibitors molecules on the carbon steel surface obeys Langmuir adsorption isotherm. In addition, quantum chemical calculations performed with density function theory (DFT) method have been used to correlate the inhibition efficiency established experimentally. Also, the molecular dynamics simulations have been utilized to simulate the interactions between the inhibitors molecules and Fe (100) surface in aqueous solution.

  10. Spectroscopic (far or terahertz, mid-infrared and Raman) investigation, thermal analysis and biological activity of piplartine

    Science.gov (United States)

    Srivastava, Anubha; Karthick, T.; Joshi, B. D.; Mishra, Rashmi; Tandon, Poonam; Ayala, A. P.; Ellena, Javier

    2017-09-01

    Research in the field of medicinal plants including Piper species like long pepper (Piper longum L.- Piperaceae) is increasing all over the world due to its use in traditional and Ayurvedic medicine. Piplartine (piperlongumine, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridinone), a biologically active alkaloid/amide was isolated from the phytochemical investigations of Piper species, as long pepper. This alkaloid has cytotoxic, anti-fungal, anti-diabetic, anti-platelet aggregation, anti-tumoral, anxiolytic, anti-depressant, anti-leishmanial, and genotoxic activities, but, its anticancer property is the most promising and has been widely explored. The main purpose of the work is to present a solid state characterization of PPTN using thermal analysis and vibrational spectroscopy. Quantum mechanical calculations based on the density functional theory was also applied to investigate the molecular conformation and vibrational spectrum, which was compared with experimental results obtained by Raman scattering, far (terahertz) and mid-infrared adsorption spectroscopy. NBO analysis has been performed which predict that most intensive interactions in PPTN are the hyperconjugative interactions between n(1) N6 and π*(O1sbnd C7) having delocalization energy of 50.53 kcal/mol, Topological parameters have been analyzed using 'AIM' analysis which governs the three bond critical points (BCPs), one di-hydrogen, and four ring critical points (RCPs). MEP surface has been plotted which forecast that the most negative region is associated with the electronegative oxygen atoms (sites for nucleophilic activity). Theoretically, to confirm that the title compound has anti-cancer, anti-diabetic and anti-platelet aggregation activities, it was analyzed by molecular docking interactions with the corresponding target receptors. The obtained values of H-bonding parameters and binding affinity prove that its anti-cancer activity is the more prominent than the

  11. Analysis of experimental biosensor/FIA lactose measurements

    Directory of Open Access Journals (Sweden)

    Ferreira L.S.

    2003-01-01

    Full Text Available Whey is an abundant effluent in the production of cheese and casein. The biotechnological utilization of this economically important and nutritive source is limited mainly because of the presence of high percentages of lactose. This disaccharide has poor solubility, which can cause crystallization and insufficient sweetness in dairy food; additionally, part of the adult population suffers from associated lactose intolerance diseases. There are several methods to determine lactose such as spectrophotometry, polarimetry, infrared spectroscopy, titrimetry and chromatography. However these methods are tedious and time-consuming due to long sample preparation. These disadvantages stimulated the development of an enzymatic lactose biosensor. It employs two immobilized enzymes, beta-galactosidase and glucose oxidase and the quantitative analysis of lactose is based on determination of oxygen consumption in the enzymatic reaction. The influence of temperature on the biosensor signal was experimentally studied. It was observed that a nonlinear relationship exists between the electric response of the biosensor - provided by CAFCA (Computer Assisted Flow Control & Analysis - ANASYSCON, Hannover - and lactose concentration. In this work, attempts were made to correlate these variables using a simple nonlinear model and multilayered neural networks, with the latter providing the best modeling of the experimental data.

  12. The nitro-reduced metabolite of nimesulide: Crystal structure, spectroscopic characterization, ESI-QTOF mass spectrometric analysis and antibacterial evaluation

    Science.gov (United States)

    Nunes, Julia H. B.; Nakahata, Douglas H.; Lustri, Wilton R.; Corbi, Pedro P.; de Paiva, Raphael E. F.

    2018-04-01

    Here we present a synthetic procedure, spectroscopic characterization and single-crystal X-ray structure for the nitro-reduced metabolite of the anti-inflammatory drug nimesulide, hereby referred to as NMS-NH2. The nitro-reduced metabolite was synthesized using the Béchamp reduction (iron powder under acidic media), leading to the conversion of the nitrobenzene group of nimesulide to an aniline. Mass spectrometry, infrared and nuclear magnetic resonance spectroscopies data are also provided for NMS-NH2, and discussed in comparison to nimesulide. NMS-NH2 was also evaluated in terms of its antibacterial activities, considering that the free sbnd NH2 group could allow the compound to act as a dihydropteroate synthase inhibitor. NMS-NH2 had a modest antibacterial activity against P. aeruginosa (5.0 mg mL-1), which was not observed for NMS.

  13. Spectroscopic classification of transients

    DEFF Research Database (Denmark)

    Stritzinger, M. D.; Fraser, M.; Hummelmose, N. N.

    2017-01-01

    We report the spectroscopic classification of several transients based on observations taken with the Nordic Optical Telescope (NOT) equipped with ALFOSC, over the nights 23-25 August 2017.......We report the spectroscopic classification of several transients based on observations taken with the Nordic Optical Telescope (NOT) equipped with ALFOSC, over the nights 23-25 August 2017....

  14. Experimental analysis with numerical comparison for different thermoelectric generators configurations

    International Nuclear Information System (INIS)

    Favarel, Camille; Bédécarrats, Jean-Pierre; Kousksou, Tarik; Champier, Daniel

    2016-01-01

    Highlights: • 3 experimental TE generators are tested and compared to a numerical model. • Different mass flow rates and temperatures ranges were used. • Maximum output electrical power is guaranty by the use of MPPT DC/DC controllers. • The importance of the occupancy rate for the design of TEG is demonstrated. • The importance of the location of the TE modules is shown. - Abstract: Thermoelectric (TE) energy harvesting is a promising perspective to use waste heat. Due to the low efficiency of thermoelectric materials many analytical and numerical optimization studies have been developed. To be validated, an optimization must necessarily be linked to the experience. There are a lot of results on thermoelectric generators (TEG) based on experiments or model validations. Nevertheless, the validated models concern most of the time one TE module but rarely an entire system. Moreover, these models of complete system mainly concern the optimization of fluid flow rates or of heat exchangers. Our choice is to optimize the number of these modules in a whole system point of view. A numerical model using a software for numerical computation, based on multi-physics equations such as heat transfer, fluid mechanics and thermoelectricity was developed to predict both thermal and electrical powers of TEG. This paper aims to present the experimental validation of this model and shows interesting experimental results on the location of the TE modules. In parallel, an experimental set-up was built to compare and validate this model. This set-up is composed of a thermal loop with a hot gas source, a cold fluid, a hot fin exchanger, a cold tubular exchanger and thermoelectric modules. The number and the place of these modules can be changed to study different configurations. A specific maximum power point tracker DC/DC converter charging a battery is added in order to study the electrical power produced by the TEG. The analysis of the influence of the number of

  15. Spectroscopic studies with the use of deep-inelastic heavy-ion reactions

    International Nuclear Information System (INIS)

    Broda, R

    2006-01-01

    Gamma spectroscopic studies exploiting deep-inelastic heavy-ion reactions in thick target experiments are reviewed. The description of physical motivation, history of early experiments, analysis of the N/Z equilibration process as well as the outline of the experimental method and data analysis are followed by the presentation of main results obtained in various regions of the nuclide chart. Brief comments on thin target spectroscopy experiments involving fragment detection and future outlook are summarized. (topical review)

  16. Molecular structure, spectroscopic and docking analysis of 1,3-diphenylpyrazole-4-propionic acid: A good prostaglandin reductase inhibitor

    Science.gov (United States)

    Kavitha, T.; Velraj, G.

    2018-03-01

    The molecule 1,3-diphenylpyrazole-4-propionic acid (DPPA) was optimized to its minimum energy level using density functional theory (DFT) calculations. The vibrational frequencies of DPPA were calculated along with their potential energy distribution (PED) and the obtained values are validated with the help of experimental calculations. The reactivity nature of the molecule was investigated with the aid of various DFT methods such as global reactivity descriptors, local reactivity descriptors, molecular electrostatic potential (MEP), natural bond orbitals (NBOs), etc. The prediction of activity spectra for substances (PASS) result forecast that, DPPA can be more active as a prostaglandin (PG) reductase inhibitor. The PGs are biologically synthesized by the cyclooxygenase (COX) enzyme which exists in COX1 and COX2 forms. The PGs produced by COX2 enzyme induces inflammation and fungal infections and hence the inhibition of COX2 enzyme is indispensable in anti-inflammation and anti-fungal activities. The docking analysis of DPPA with COX enzymes (both COX1 and COX2) were carried out and eventually, it was found that DPPA can selectively inhibit COX2 enzyme and can serve as a PG reductase inhibitor thereby acting as a lead compound for the treatment of inflammation and fungal diseases.

  17. Synthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives

    Science.gov (United States)

    Demircioğlu, Zeynep; Özdemir, Fethi Ahmet; Dayan, Osman; Şerbetçi, Zafer; Özdemir, Namık

    2018-06-01

    Synthesized compounds of N-(2-aminophenyl)benzenesulfonamide 1 and (Z)-N-(2-((2-nitrobenzylidene)amino)phenyl)benzenesulfonamide 2 were characterized by antimicrobial activity, FT-IR, 1H and 13C NMR. Two new Schiff base ligands containing aromatic sulfonamide fragment of (Z)-N-(2-((3-nitrobenzylidene)amino)phenyl)benzenesulfonamide 3 and (Z)-N-(2-((4-nitrobenzylidene)amino)phenyl)benzenesulfonamide 4 were synthesized and investigated by spectroscopic techniques including 1H and 13C NMR, FT-IR, single crystal X-ray diffraction, Hirshfeld surface, theoretical method analyses and by antimicrobial activity. The molecular geometry obtained from the X-ray structure determination was optimized Density Functional Theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set in ground state. From the optimized geometry of the molecules of 3 and 4, the geometric parameters, vibrational wavenumbers and chemical shifts were computed. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP 6-311G++(d,p) was a successful choice. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), molecular electrostatic mep (MEP), Mulliken population method, natural population analysis (NPA) and natural bond orbital analysis (NBO), which cannot be obtained experimentally, were calculated and investigated.

  18. Spectroscopic investigations (FT-IR & FT-Raman) and molecular docking analysis of 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine

    Science.gov (United States)

    Prasath, M.; Govindammal, M.; Sathya, B.

    2017-10-01

    The Azathioprine is used as anticancer agent. Azathioprine is chemically called 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine (6M4N5P). The vibrational analysis of the 6M4N5P compound was carried out by using FT-IR and FT-Raman spectroscopic techniques and compared with aspects. The optimized geometry, frequency and intensity of the vibrational bands of 6M4N5P were obtained from the HF and DFT methods with 6-31G (d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occur within the molecule. MEP (Molecular Electrostatic Potential) is very useful in the investigation of the charge distributions and molecular structure. The molecule orbital contributions were determined by using the total density of states (TDOS). A molecular docking analysis has been carried out to understand the conformational change and electrostatic properties of 6M4N5P in the active site of Rac1-Receptor.

  19. Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV-Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

    Science.gov (United States)

    Abraham, Christina Susan; Prasana, Johanan Christian; Muthu, S.; Rizwana B, Fathima; Raja, M.

    2018-05-01

    The research exploration will comprise of investigating the molecular structure, vibrational assignments, bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule. The research is conducted at two levels: First level employs the spectroscopic techniques - FT-IR, FT-Raman and UV-Vis characterizing techniques; at second level the data attained experimentally is analyzed through theoretical methods using and Density Function Theories which involves the basic principle of solving the Schrodinger equation for many body systems. A comparison is drawn between the two levels and discussed. The probability of the title molecule being bio-active theoretically proved by the electrophilicity index leads to further property analyzes of the molecule. The target molecule is found to fit well with Centromere associated protein inhibitor using molecular docking techniques. Higher basis set 6-311++G(d,p) is used to attain results more concurrent to the experimental data. The results of the organic amine 2, 4 Dibromoaniline is analyzed and discussed.

  20. Identifying Effective Spelling Interventions Using a Brief Experimental Analysis and Extended Analysis

    Science.gov (United States)

    McCurdy, Merilee; Clure, Lynne F.; Bleck, Amanda A.; Schmitz, Stephanie L.

    2016-01-01

    Spelling is an important skill that is crucial to effective written communication. In this study, brief experimental analysis procedures were used to examine spelling instruction strategies (e.g., whole word correction; word study strategy; positive practice; and cover, copy, and compare) for four students. In addition, an extended analysis was…

  1. Multi-pass spectroscopic ellipsometry

    International Nuclear Information System (INIS)

    Stehle, Jean-Louis; Samartzis, Peter C.; Stamataki, Katerina; Piel, Jean-Philippe; Katsoprinakis, George E.; Papadakis, Vassilis; Schimowski, Xavier; Rakitzis, T. Peter; Loppinet, Benoit

    2014-01-01

    Spectroscopic ellipsometry is an established technique, particularly useful for thickness measurements of thin films. It measures polarization rotation after a single reflection of a beam of light on the measured substrate at a given incidence angle. In this paper, we report the development of multi-pass spectroscopic ellipsometry where the light beam reflects multiple times on the sample. We have investigated both theoretically and experimentally the effect of sample reflectivity, number of reflections (passes), angles of incidence and detector dynamic range on ellipsometric observables tanΨ and cosΔ. The multiple pass approach provides increased sensitivity to small changes in Ψ and Δ, opening the way for single measurement determination of optical thickness T, refractive index n and absorption coefficient k of thin films, a significant improvement over the existing techniques. Based on our results, we discuss the strengths, the weaknesses and possible applications of this technique. - Highlights: • We present multi-pass spectroscopic ellipsometry (MPSE), a multi-pass approach to ellipsometry. • Different detectors, samples, angles of incidence and number of passes were tested. • N passes improve polarization ratio sensitivity to the power of N. • N reflections improve phase shift sensitivity by a factor of N. • MPSE can significantly improve thickness measurements in thin films

  2. Spectroscopic analysis and efficient diode-pumped 1.9 μm Tm3+-doped β'-Gd2(MoO4)3 crystal laser.

    Science.gov (United States)

    Tang, Jianfeng; Chen, Yujin; Lin, Yanfu; Gong, Xinghong; Huang, Jianhua; Luo, Zundu; Huang, Yidong

    2011-07-04

    Tm3+-doped β'-Gd2(MoO4)3 single crystal was grown by the Czochralski method. Spectroscopic analysis was carried out along different polarizations. End-pumped by a quasi-cw diode laser at 795 nm in a plano-concave cavity, an average laser output power of 58 mW around 1.9 μm was achieved in a 0.93-mm-thick crystal when the output coupler transmission was 7.1%. The absorbed pump threshold was 8 mW and the slope efficiency of the laser was 57%. This crystal has smooth and broad gain curve around 1.9 μm, which shows that it is also a potential gain medium for tunable and short pulse lasers.

  3. Carbon auctions, energy markets and market power: An experimental analysis

    International Nuclear Information System (INIS)

    Dormady, Noah C.

    2014-01-01

    This paper provides an experimental analysis of a simultaneous energy-emissions market under conditions of market power. The experimental design employs real-world institutional features; including stochastic demand, permit banking, inter-temporal (multi-round) dynamics, a tightening cap, and resale. The results suggest that dominant firms can utilize energy-emissions market linkages to simultaneously inflate the price of energy and suppress the price of emissions allowances. Whereas under prior market designs, regulators were concerned with dominant firms exercising their market power over the emissions market to exclude rivals and manipulate the permit market by hoarding permits; the results of this paper suggest that this strategy is less profitable to dominant firms in contemporary auction-based markets than strategic capacity withholding in the energy market and associated demand reduction in the emissions market. - Highlights: • Laboratory simulation of joint energy-emissions market. • Evaluates market power under collusion and real-world institutional features. • Dominant firms can exercise market power to inflate energy prices. • Dominant firms can exercise market power to suppress emissions prices. • Supply withholding is an implicit demand reduction in the emissions market

  4. Experimental Analysis of Dynamic Effects of FRP Reinforced Masonry Vaults

    Science.gov (United States)

    Corradi, Marco; Borri, Antonio; Castori, Giulio; Coventry, Kathryn

    2015-01-01

    An increasing interest in the preservation of historic structures has produced a need for new methods for reinforcing curved masonry structures, such as arches and vaults. These structures are generally very ancient, have geometries and materials which are poorly defined and have been exposed to long-term historical movements and actions. Consequently, they are often in need of repair or reinforcement. This article presents the results of an experimental study carried out in the laboratory and during on-site testing to investigate the behaviour of brick masonry vaults under dynamic loading strengthened with FRPs (Fiber Reinforced Polymers). For the laboratory tests, the brick vaults were built with solid sanded clay bricks and weak mortar and were tested under dynamic loading. The experimental tests were designed to facilitate analysis of the dynamic behaviour of undamaged, damaged and reinforced vaulted structures. On-site tests were carried out on an earthquake-damaged thin brick vault of an 18th century aristocratic residence in the city of L’Aquila, Italy. The provision of FRP reinforcement is shown to re-establish elastic behavior previously compromised by time induced damage in the vaults. PMID:28793697

  5. Experimental Analysis of Dynamic Effects of FRP Reinforced Masonry Vaults.

    Science.gov (United States)

    Corradi, Marco; Borri, Antonio; Castori, Giulio; Coventry, Kathryn

    2015-11-27

    An increasing interest in the preservation of historic structures has produced a need for new methods for reinforcing curved masonry structures, such as arches and vaults. These structures are generally very ancient, have geometries and materials which are poorly defined and have been exposed to long-term historical movements and actions. Consequently, they are often in need of repair or reinforcement. This article presents the results of an experimental study carried out in the laboratory and during on-site testing to investigate the behaviour of brick masonry vaults under dynamic loading strengthened with FRPs (Fiber Reinforced Polymers). For the laboratory tests, the brick vaults were built with solid sanded clay bricks and weak mortar and were tested under dynamic loading. The experimental tests were designed to facilitate analysis of the dynamic behaviour of undamaged, damaged and reinforced vaulted structures. On-site tests were carried out on an earthquake-damaged thin brick vault of an 18th century aristocratic residence in the city of L'Aquila, Italy. The provision of FRP reinforcement is shown to re-establish elastic behavior previously compromised by time induced damage in the vaults.

  6. Experimental Analysis of Dynamic Effects of FRP Reinforced Masonry Vaults

    Directory of Open Access Journals (Sweden)

    Marco Corradi

    2015-11-01

    Full Text Available An increasing interest in the preservation of historic structures has produced a need for new methods for reinforcing curved masonry structures, such as arches and vaults. These structures are generally very ancient, have geometries and materials which are poorly defined and have been exposed to long-term historical movements and actions. Consequently, they are often in need of repair or reinforcement. This article presents the results of an experimental study carried out in the laboratory and during on-site testing to investigate the behaviour of brick masonry vaults under dynamic loading strengthened with FRPs (Fiber Reinforced Polymers. For the laboratory tests, the brick vaults were built with solid sanded clay bricks and weak mortar and were tested under dynamic loading. The experimental tests were designed to facilitate analysis of the dynamic behaviour of undamaged, damaged and reinforced vaulted structures. On-site tests were carried out on an earthquake-damaged thin brick vault of an 18th century aristocratic residence in the city of L’Aquila, Italy. The provision of FRP reinforcement is shown to re-establish elastic behavior previously compromised by time induced damage in the vaults.

  7. Experimental analysis of natural convection within a thermosyphon

    International Nuclear Information System (INIS)

    Clarksean, R.

    1993-01-01

    The heat transfer characteristics of a thermosyphon designed to passively cool cylindrical heat sources are experimentally studied. The analysis is based on recognizing the physics of the flow within different regions of the thermosyphon to develop empirical heat transfer correlations. The basic system consists of three concentric cylinders, with an outer channel between the outer two cylinders, and an inner channel between the inner two cylinders. Tests were conducted. with two different process material container diameters, representing the inner cylinder, and several different power levels. The experimentally determined local and average Nu numbers for the inner channel are in good agreement with previous work for natural convection between vertical parallel plates, one uniformly heated and the other thermally insulated. The implication is that the heat transfer off of each surface is independent of the adjacent surface for sufficiently high Ra numbers. The heat transfer is independent because of limited interaction between the boundary layers at sufficiently high Ra numbers. As a result of the limited interaction, the maximum temperature within the system remained constant, or decreased slightly when the radii of the inner cylinders increased for the same amount of heat removal

  8. Analysis of Elektrogorsk 108 test facility experimental data

    International Nuclear Information System (INIS)

    Urbonas, R.

    2001-01-01

    In the paper an evaluation of experimental data obtained at Russian Elektrogorsk 108 (E-108) test facility is presented. E-108 facility is a scaled model of Russian RBMK design reactor. An attempt to validate state-of-the-art thermal hydraulic codes on the basis of E-108 test facility was made. Originally these codes were developed and validated for BWRs and PWRs. Since state-of-art thermal hydraulic codes are widely used for simulation of RBMK reactors further codes' implementation and validation is required. The facility was modelled by employing RELAP5 (INEEL, USA) thermal hydraulic system analysis best estimate code. The results show dependence from number of nodes used in the heated channels, frictional and form losses employed. The obtained oscillatory behaviour is resulted by density wave and critical heat flux. It is shown that codes are able to predict thermal hydraulic instability and sudden heat structure temperature excursion, when critical heat flux is approached, well. In addition, an uncertainty analysis of one of the experiments was performed by employing GRS developed System for Uncertainty and Sensitivity Analysis (SUSA). It was one of the first attempts to use this statistic-based methodology in Lithuania.(author)

  9. Experimental analysis of plastic materials containing radionuclides for decontamination viability

    International Nuclear Information System (INIS)

    Tazaki, Kazue; Nakano, Mikio; Takehara, Teruaki; Ishigaki, Yasuhito; Nakagawa, Hideaki

    2015-01-01

    After the Fukushima Daiichi Nuclear Power Plant (FDNPP) accident on 11 March, 2011, the high radioactive dosage was found in polluted water for agriculture use at Baba, Haramachi, Minami-Soma, Fukushima Prefecture, Japan. Field experiment for decontamination of water had been studied by using commercial plastic materials. The agricultural water comes from Tetsuzan dam is full of radioactive-contaminated water. Experimental analysis showed that the plastic materials can take up radioactive elements for several months soaked in the polluted agricultural water. The quantitative analyses using X-ray fluorescence analysis, Ge semiconductor and scanning electron microscopy equipped with energy dispersive X-ray spectrometer (SEM-EDS), revealed the detection of the radionuclides on the plastic materials with diatom and clays. The results suggest the adsorption of radionuclides on the surface of plastic materials due to FDNPP accident. The plastic materials associated with clays and diatoms could be stronger carriers of radionuclides in the polluted water. Adherence of diatoms to the plastic fiber in the water for 7 months suggested that some plastic materials were taking up heavy metals (Zn, Ba, Pb, Sb) with radioactive elements (Cs etc.). Mechanisms by which radioactive pollutants and microorganisms are adsorbed onto and desorbed from clays at aqueous interface can be understood by combining chemical analysis with electron microscopy observation. (author)

  10. Creep and Shrinkage of High Strength Concretes: an Experimental Analysis

    Directory of Open Access Journals (Sweden)

    Berenice Martins Toralles carbonari

    2002-01-01

    Full Text Available The creep and shrinkage behaviour of high strength silica fume concretes is significantly different from that of conventional concretes. In order to represent the proper time-dependent response of the material in structural analysis and design, these aspects should be adequately quantified. This paper discusses an experimental setup that is able to determine the creep and shrinkage of concrete from the time of placing. It also compares different gages that can be used for measuring the strains. The method is applied to five different concretes in the laboratory under controlled environmental conditions. The phenomena that are quantified can be classified as basic shrinkage, drying shrinkage, basic creep and drying creep. The relative importance of these mechanisms in high strength concrete will also be presented.

  11. Chromatographic and spectroscopic analysis of heavy crude oil mixtures with emphasis in nuclear magnetic resonance spectroscopy: A review

    International Nuclear Information System (INIS)

    Silva, Sandra L.; Silva, Artur M.S.; Ribeiro, Jorge C.; Martins, Fernando G.; Da Silva, Francisco A.; Silva, Carlos M.

    2011-01-01

    Graphical abstract: The chromatographic and spectroscopic techniques used to characterize heavy crude oils, although more focused in the nuclear magnetic resonance spectroscopy as the technique of choice, due to its capability to provide great information on the chemical nature of individual types of proton and carbon atoms in different and complex mixtures of crude oils are described. This review is based on 65 references and describes in a critical and interpretative ways the advantages of the NMR spectroscopy as a main technique to be used in crude oil refining industries that want to characterize crude oil fractions and the obtained refined products. Highlights: ► Chromatogrfaphic and spectroscopic techniques used to characterize heavy crude oils have been reviewed. ► This review describes in a critical and interpretative ways the advantages of the NMR spectroscopy as a main technique to be used in crude oil refining industries. ► The progress in the interpretation of the NMR spectra and of different multivariate data analyses and their potential in the identification and characterization of hydrocarbons and their physical and chemical properties have also been reviewed. - Abstract: The state of the art in the characterization of heavy crude oil mixtures is presented. This characterization can be done by different techniques, such as gas chromatography (GC), high performance liquid chromatography (HPLC), thin layer chromatography (TLC), infrared spectroscopy (IR), Raman spectroscopy, nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS). Nuclear magnetic resonance spectroscopy is the technique of choice due to its capability to provide information on the chemical nature of individual types of hydrogen and carbon atoms in different and complex mixtures of crude oils. The progress made in the interpretation of the NMR spectra with the development of new NMR techniques and different multivariate data analyses could give relevant

  12. Magnetic resonance spectroscopic imaging in breast cancer detection: possibilities beyond the conventional theoretical framework for data analysis

    Energy Technology Data Exchange (ETDEWEB)

    Belkic, Karen E-mail: karen.belkic@radfys.ki.se

    2004-06-01

    Magnetic Resonance Spectroscopic Imaging (MRSI) is a promising method for breast cancer diagnosis, providing, in addition to the anatomic picture, complementary biochemical and physiologic information in the form of spectra. It should be able to identify key biochemical changes before the tumour becomes detectable by other functional imaging methods that rely upon single markers not entirely sensitive or specific for malignant activity. MRSI is potentially well suited for screening and repeated monitoring since it entails no radiation exposure. There are, however, limitations to current applications of Magnetic Resonance Spectroscopy (MRS) and MRSI. Many of these can be directly related to reliance upon the conventional data analytical method, i.e. the Fast Fourier Transform (FFT), which has low resolution, poor signal/noise (S/N) in clinical signals, supplies only shape spectra and requires fitting, which is non-unique, so that the number of metabolites must be guessed in advance. This can lead to spurious peaks (over-fitting) and true metabolites being undetected (under-fitting). These limitations of the FFT can be circumvented by recent mathematical advances in signal processing via e.g. the Fast Pade Transform (FPT). As a high resolution, non-linear, stable parametric method, the FPT substantially improves S/N, and fulfills stringent requirements for tumour diagnostics: no post-processing fitting, provides precise numerical results for all peak parameters, and specifies the exact number of metabolites (including those that overlap) from the encoded data. We illustrate in a realistic synthesized model problem similar to MRS that the FPT can identify overlapping peaks that are entirely missed by the FFT, and we give an example from in vivo MRS of the superior resolving power of the FPT compared to FFT at short acquisition time. We also perform detailed paired and logistic regression analyses of Nuclear Magnetic Resonance (NMR) data on extracted breast specimens

  13. Development of laser spectroscopic technology in nuclear industry

    International Nuclear Information System (INIS)

    Lee, Jong Min; Cha, Byung Heon; Kim, Seong Ho; Cha, Hyung Ki; Lim, Chang Hwan; Song, Kye Seok; Kim, Jung Bok; Rho, Si Pyo; Han, Jae Min; Jeong, Do Yung; Lee, Jong Hoon; Choi, Hwa Lim; Yoo, Byung Duk; Choi, An Sung; Lee, Byung Chul; Kim, Chul Jung

    1992-05-01

    The goal of this project is to carry out the fundamental researches for the selective photoionization process of heavy atoms as well as the development of experimentally related instruments. Main research results carried out in this year are (1) multi-step photoionization spectroscopy of Hg atom by 3-color 3-step ionization scheme, (2) selective photoionization using polarization spectroscopy, (3) design and construction of ion separator chamber, and (4) theoretical study for spectroscopic parameters of mercury. This technology can be applied to several area of nuclear industry such as the utilization of radioactive waste, the development of new materials, high sensitive analysis of heavy atomic elements. (Author)

  14. Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid

    Science.gov (United States)

    Kavimani, M.; Balachandran, V.; Narayana, B.; Vanasundari, K.; Revathi, B.

    2018-02-01

    Experimental FT-IR and FT-Raman spectra of 2-methylphenylacetic acid (MPA) were recorded and theoretical values are also analyzed. The non-linear optical (NLO) properties were evaluated by determination of first (5.5053 × 10- 30 e.s.u.) and second hyper-polarizabilities (7.6833 × 10- 36 e.s.u.) of the title compound. The Multiwfn package is used to find the weak non-covalent interaction (Van der Wall interaction) and strong repulsion (steric effect) of the molecule and examined by reduced density gradient. The molecular electrostatic potential (MEP) analysis used to find the most reactive sites for the electrophilic and nucleophilic attack. The chemical activity (electronegativity, hardness, chemical softness and chemical potential) of the title compound was predicted with the help of HOMO-LUMO energy values. The natural bond orbital (NBO) has been analyzed the stability of the molecule arising from the hyper-conjugative interaction. DSSCs were discussed in structural modifications that improve the electron injection efficiency of the title compound (MPA). The Fukui functions are calculated in order to get information associated with the local reactivity properties of the title compound. The binding sites of the two receptors were reported by molecular docking field and active site bond distance is same 1.9 Å. The inhibitor of the title compound forms a stable complex with 1QYV and 2H1K proteins at the binding energies are - 5.38 and - 5.85 (Δ G in kcal/mol).

  15. Spectroscopic ellipsometry analysis of GaAs1-xNx layers grown by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Ben Sedrine, N.; Rihani, J.; Stehle, J.L.; Harmand, J.C.; Chtourou, R.

    2008-01-01

    In this work, we present the effect of nitrogen incorporation on the dielectric function of GaAsN samples, grown by molecular beam epitaxy (MBE) followed by a rapid thermal annealing (for 90 s at 680 deg. C). The GaAs 1-x N x samples with N content up to 1.5% (x = 0.0%, 0.1%, 0.5%, 1.5%), are investigated using room temperature spectroscopic ellipsometry (SE). The optical transitions in the spectral region around 3 eV are analyzed by fitting analytical critical point line shapes to the second derivative of the dielectric function. It was found that the features associated with E 1 and E 1 + Δ 1 transitions are blue-shifted and become less sharp with increasing nitrogen incorporation, in contrast to the case of E 0 transition energy in GaAs 1-x N x . An increase of the split-off Δ 1 energy with nitrogen content was also obtained, in agreement to results found with MOVPE GaAs 1-x N x grown samples

  16. Romano-British wall paintings: Raman spectroscopic analysis of fragments from two urban sites of early military colonisation

    Science.gov (United States)

    Edwards, H. G. M.; Middleton, P. S.; Hargreaves, M. D.

    2009-08-01

    Raman spectroscopic analyses of 1st century AD Romano-British villa wall-painting fragments from two important military and early urban centres at Colchester and Lincoln have demonstrated some interesting contrasts in technique and palette usage. Colchester, the earliest fortified settlement, developed a sophisticated painting and craft industry compared with Lincoln in the assimilation of novel substrate preparation ideas and pigment adoption. The earliest use of the rather rare purple mineral pigment, caput mortuum, hitherto reported in only a few Roman villas elsewhere in mainland Europe, is in evidence in this early phase settlement and the use of gypsum as a special ground preparation agent as an additive to the more common limewash putty to enhance the effect of the use of lazurite as a pigment is worthy of note in this context. Otherwise, the pigments are seen to be those that are quite normally encountered in Roman villas, namely, haematite, goethite, terre verte, and carbon. The results of this study indicate that at Colchester there was a continued development in technique into the colonial phase compared with a stagnation in Lincoln; these scientific results have created a stimulus for further historical research into pigment and techniques development for wall paintings at the fringe of the Roman Empire in the 1st-3rd Centuries AD.

  17. Synthesis, structural analysis, Hirshfeld surface, spectroscopic characterization and, in vitro, antioxidant activity of a novel organic cyclohexaphosphate

    Science.gov (United States)

    Fezai, Ramzi; Mezni, Ali; Rzaigui, Mohamed

    2018-02-01

    The new hybrid [4-Cl-2-(CH3)C6H3NH3]6P6O18·2H2O was synthesized under normal conditions of temperature and pressure. Single crystal X-ray diffraction study was used to identify its structure. It revealed that this organic cyclohexaphosphate crystallized in the P 1 bar triclinic space group with a = 10.41 (10) Å b = 10.94 (7) Å, c = 15.45 (10) Å, α = 77.37 (8), β = 89.75 (8)°, γ = 61.69 (7)°, V = 1501 (2) Å3 and Z = 1. In the crystal framework, the assembling of the three dimensional (3D) structure is formed by intermolecular hydrogen bonds and Van Der Waals interactions. A spectroscopic characterization was carried out to elucidate the structure (UV-Vis, FTIR, 31P MAS-NMR and fluorescent properties). The thermal stability was studied by TG-DTA diagrams under argon atmosphere. Furthermore, 3-D Hirshfeld surfaces in combination with 2-D fingerprint plots were carried out. This compound was also evaluated for its antioxidant activity; four tests were done, in vitro, 1,1-diphenyl-2-picrylhydrazyl (DPPH•), hydroxyl scavenging ability (OH•), ferric reducing power (FRP) and ferrous ion chelating (FIC) ability, using ascorbic acid as a control.

  18. Experimental Tritium Cleanup System availability analysis from 1984 to 1992

    International Nuclear Information System (INIS)

    Cadwallader, L.C.; Taylor, G.L.

    1993-05-01

    This report gives the availability percentage of the Experimental Tritium Cleanup System (ETC) at the Tritium Systems Test Assembly (TSTA), which is a fusion research and technology facility at the Los Alamos National Laboratory. The component failure reports, the numbers of components, and operating times or demands are all given in this report. Sample calculations of the failure rates obtained from these data are given in the appendices. While future fusion experiments might use different or more advanced means to detritiate room air, the analysis of this system gives a data point for an actual detritiation system. Such a data point can be extrapolated for comparison with fault tree results on system designs, or can be used in a Bayesian failure rate analysis for estimating reliability of a new type of system. The nine years of testing operations on TSTA's ETC result in a reasonable average availability value of 92% for the maximal tritium release event. The failure rates for new systems are expected to be lower than for the TSTA ETC, since improvements will be made in the design of the room air detritiation system based on the TSTA system experiences. Nonetheless, these TSTA data should be useful for future fusion reactor design work and safety assessment tasks

  19. Acoustic analysis in Mudejar-Gothic churches: experimental results.

    Science.gov (United States)

    Galindo, Miguel; Zamarreño, Teófilo; Girón, Sara

    2005-05-01

    This paper describes the preliminary results of research work in acoustics, conducted in a set of 12 Mudejar-Gothic churches in the city of Seville in the south of Spain. Despite common architectural style, the churches feature individual characteristics and have volumes ranging from 3947 to 10 708 m3. Acoustic parameters were measured in unoccupied churches according to the ISO-3382 standard. An extensive experimental study was carried out using impulse response analysis through a maximum length sequence measurement system in each church. It covered aspects such as reverberation (reverberation times, early decay times), distribution of sound levels (sound strength); early to late sound energy parameters derived from the impulse responses (center time, clarity for speech, clarity, definition, lateral energy fraction), and speech intelligibility (rapid speech transmission index), which all take both spectral and spatial distribution into account. Background noise was also measured to obtain the NR indices. The study describes the acoustic field inside each temple and establishes a discussion for each one of the acoustic descriptors mentioned by using the theoretical models available and the principles of architectural acoustics. Analysis of the quality of the spaces for music and speech is carried out according to the most widespread criteria for auditoria.

  20. Acoustic analysis in Mudejar-Gothic churches: Experimental results

    Science.gov (United States)

    Galindo, Miguel; Zamarreño, Teófilo; Girón, Sara

    2005-05-01

    This paper describes the preliminary results of research work in acoustics, conducted in a set of 12 Mudejar-Gothic churches in the city of Seville in the south of Spain. Despite common architectural style, the churches feature individual characteristics and have volumes ranging from 3947 to 10 708 m3. Acoustic parameters were measured in unoccupied churches according to the ISO-3382 standard. An extensive experimental study was carried out using impulse response analysis through a maximum length sequence measurement system in each church. It covered aspects such as reverberation (reverberation times, early decay times), distribution of sound levels (sound strength); early to late sound energy parameters derived from the impulse responses (center time, clarity for speech, clarity, definition, lateral energy fraction), and speech intelligibility (rapid speech transmission index), which all take both spectral and spatial distribution into account. Background noise was also measured to obtain the NR indices. The study describes the acoustic field inside each temple and establishes a discussion for each one of the acoustic descriptors mentioned by using the theoretical models available and the principles of architectural acoustics. Analysis of the quality of the spaces for music and speech is carried out according to the most widespread criteria for auditoria. .

  1. Optical bandgap of semiconductor nanostructures: Methods for experimental data analysis

    Science.gov (United States)

    Raciti, R.; Bahariqushchi, R.; Summonte, C.; Aydinli, A.; Terrasi, A.; Mirabella, S.

    2017-06-01

    Determination of the optical bandgap (Eg) in semiconductor nanostructures is a key issue in understanding the extent of quantum confinement effects (QCE) on electronic properties and it usually involves some analytical approximation in experimental data reduction and modeling of the light absorption processes. Here, we compare some of the analytical procedures frequently used to evaluate the optical bandgap from reflectance (R) and transmittance (T) spectra. Ge quantum wells and quantum dots embedded in SiO2 were produced by plasma enhanced chemical vapor deposition, and light absorption was characterized by UV-Vis/NIR spectrophotometry. R&T elaboration to extract the absorption spectra was conducted by two approximated methods (single or double pass approximation, single pass analysis, and double pass analysis, respectively) followed by Eg evaluation through linear fit of Tauc or Cody plots. Direct fitting of R&T spectra through a Tauc-Lorentz oscillator model is used as comparison. Methods and data are discussed also in terms of the light absorption process in the presence of QCE. The reported data show that, despite the approximation, the DPA approach joined with Tauc plot gives reliable results, with clear advantages in terms of computational efforts and understanding of QCE.

  2. Fatigue behavior of a bolted assembly - a comparison between numerical analysis and experimental analysis

    International Nuclear Information System (INIS)

    Bosser, M.; Vagner, J.

    1987-01-01

    The fatigue behavior of a bolted assembly can be analysed, either by fatigue tests, or by computing the stress variations and using a fatigue curve. This paper presents the fatigue analysis of a stud-bolt and stud-flange of a steam generator manway carried out with the two methods. The experimental analysis is performed for various levels of load, according to the recommandations of the ASME code section III appendix II. The numerical analysis of the stresses is based on the results of a finite element analysis performed with the program SYSTUS. The maximum stresses are obtained in the first bolt threads. In using these stresses, the allowable number of cycles for each level of loading analysed, is obtained from fatigue curves, as defined in appendix I section III of the ASME code. The analysis underlines that, for each level of load the purely numerical approach is highly conservative, compared to the experimental approach. (orig.)

  3. Multivariate Analysis for Animal Selection in Experimental Research

    Directory of Open Access Journals (Sweden)

    Renan Mercuri Pinto

    2015-02-01

    Full Text Available Background: Several researchers seek methods for the selection of homogeneous groups of animals in experimental studies, a fact justified because homogeneity is an indispensable prerequisite for casualization of treatments. The lack of robust methods that comply with statistical and biological principles is the reason why researchers use empirical or subjective methods, influencing their results. Objective: To develop a multivariate statistical model for the selection of a homogeneous group of animals for experimental research and to elaborate a computational package to use it. Methods: The set of echocardiographic data of 115 male Wistar rats with supravalvular aortic stenosis (AoS was used as an example of model development. Initially, the data were standardized, and became dimensionless. Then, the variance matrix of the set was submitted to principal components analysis (PCA, aiming at reducing the parametric space and at retaining the relevant variability. That technique established a new Cartesian system into which the animals were allocated, and finally the confidence region (ellipsoid was built for the profile of the animals’ homogeneous responses. The animals located inside the ellipsoid were considered as belonging to the homogeneous batch; those outside the ellipsoid were considered spurious. Results: The PCA established eight descriptive axes that represented the accumulated variance of the data set in 88.71%. The allocation of the animals in the new system and the construction of the confidence region revealed six spurious animals as compared to the homogeneous batch of 109 animals. Conclusion: The biometric criterion presented proved to be effective, because it considers the animal as a whole, analyzing jointly all parameters measured, in addition to having a small discard rate.

  4. RESPONSE OF THE GREEK EARLY WARNING SYSTEM REUTER-STOKES IONIZATION CHAMBERS TO TERRESTRIAL AND COSMIC RADIATION EVALUATED IN COMPARISON WITH SPECTROSCOPIC DATA AND TIME SERIES ANALYSIS.

    Science.gov (United States)

    Leontaris, F; Clouvas, A; Xanthos, S; Maltezos, A; Potiriadis, C; Kiriakopoulos, E; Guilhot, J

    2018-02-01

    The Telemetric Early Warning System Network of the Greek Atomic Energy Commission consists mainly of a network of 24 Reuter-Stokes high-pressure ionization chambers (HPIC) for gamma dose rate measurements and covers all Greece. In the present work, the response of the Reuter-Stokes HPIC to terrestrial and cosmic radiation was evaluated in comparison with spectroscopic data obtained by in situ gamma spectrometry measurements with portable hyper pure Germanium detectors (HPGe), near the Reuter-Stokes detectors and time series analysis. For the HPIC detectors, a conversion factor for the measured absorbed dose rate in air (in nGy h-1) to the total ambient dose equivalent rate Ḣ*(10), due to terrestrial and cosmic component, was deduced by the field measurements. Time series analysis of the mean monthly dose rate (measured by the Reuter-Stokes detector in Thessaloniki, northern Greece, from 2001 to 2016) was performed with advanced statistical methods (Fast Fourier Analysis and Zhao Atlas Marks Transform). Fourier analysis reveals several periodicities (periodogram). The periodogram of the absorbed dose rate in air values was compared with the periodogram of the values measured for the same period (2001-16) and in the same location with a NaI (Tl) detector which in principle is not sensitive to cosmic radiation. The obtained results are presented and discussed. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  5. The first in situ micro-Raman spectroscopic analysis of prehistoric cave art of Rouffignac St-Cernin, France

    International Nuclear Information System (INIS)

    Lahlil, Sophia; Lebon, Matthieu; Beck, Lucile; Rousseliere, Helene; Vignaud, Colette; Reiche, Ina; Menu, Michel; Paillet, Patrick; Plassard, Frederic

    2012-01-01

    The first in situ micro-Raman spectroscopic study of prehistoric drawings found in the cave of Rouffignac-Saint-Cernin (Dordogne, France) was carried out. Rouffignac cave art, assigned to the upper Magdalenian Paleolithic period (13500-12000 bp), is constituted of more than 250 drawings and engraving including 158 mammoths. There are about a hundred drawings, all made of black pigments. Until now, destructive chemical analyses performed on one sample, as well as recent micro X-ray fluorescence (μ-XRF) in situ analyses have shown that the drawings contain manganese oxides. Because no carbon has yet been found, no direct dating of the drawings could be performed. This new study of the Rouffignac cave using non-destructive in situ micro-analyses aims at confirming or not the absence of carbon-based drawings and at understanding the apparent homogeneity of the parietal representations by the identification of the crystalline phases constituting the black pigments. The adaptability of portable equipment as well as the feasibility of in situ micro-Raman analyses in a cave environment was tested. The results obtained are compared with in situ XRF, and X-ray diffraction microanalysis is performed at the same time in the cave. We demonstrate that a portable Raman instrument is very useful to analyze non-destructively drawings in the following difficult conditions: high humidity, various wall geometries, and small amounts of material studied. These results show that the black manganese oxides romanechite and pyrolusite were used as pigments by prehistorical artists. Carbon and carotenoids have been found locally. Differences between the various figures are highlighted and hypotheses about the drawings production are proposed. (authors)

  6. 8th Czechoslovak spectroscopic conference. Abstracts

    International Nuclear Information System (INIS)

    1988-01-01

    Volume 3 of the conference proceedings contains abstracts of 17 invited papers, 101 poster presentations and 7 papers of instrument manufacturers, devoted to special spectroscopic techniques including X-ray microanalysis, X-ray spectral analysis, Moessbauer spectrometry, mass spectrometry, instrumental activation analysis and other instrumental radioanalytical methods, electron spectrometry, and techniques of environmental analysis. Sixty abstracts were inputted in INIS. (A.K.)

  7. Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, and DFT calculations of 1,4-dimethyl-2-oxo-pyrimido[1,2-a]benzimidazole hydrate

    Science.gov (United States)

    El Bakri, Youness; Anouar, El Hassane; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.

    2018-01-01

    Imidazopyrimidine derivatives are organic synthesized compounds with a pyrimido[1,2-a]benzimidazole as basic skeleton. They are known for their various biological properties and as an important class of compounds in medicinal chemistry. A new 1,4-dimethyl-2-oxo-pyrimido[1,2-a]benzimidazole hydrate derivative of the tilted group has been synthesized and characterized by spectroscopic techniques NMR and FT-IR; and by a single crystal X-ray diffraction. The X-ray results showed that the tricyclic core of the title compound, C12H11N3O·H2O, is almost planar. The molecules stack along the a-axis direction in head-to- tail fashion through π-stacking interactions involving all three rings. The stacks are tied together by direct Csbnd H⋯O hydrogen bonds and by Osbnd H⋯O, Osbnd N⋯N and Csbnd H⋯O hydrogen bonds with the lattice water. DFT calculations at B3LYP/6-311++G(d,p) in gas phase an polarizable continuum model have been carried out to predict the spectral and geometrical data of the tilted compound. The obtained results showed relatively good correlations between the predicted and experimental data with correlation coefficients higher than 98%.

  8. X-Ray powder diffraction analysis: Synthesis and spectroscopic studies on the stoichiometric elpasolite Cs2NaTmCl6

    International Nuclear Information System (INIS)

    Acevedo, R.; Poblete, V.; Elgueta, R.; Pozo, J.

    2000-01-01

    The elpasolite Cs 2 NaTmCl 6 belonging to the spatial group Fm3m, has been synthesized and characterized by powder DRX and spectroscopic studies. The synthesis was carried out by means of a solid state reaction at 802.9 o C, for two hours, with a temperature gradient of 4 o C/min. and 2 o C/min, at the beginning and end of the reaction, respectively. The optimum crystallization temperature occurs between 764.5 o C and 838.5 o C. The following crystallographic parameters were obtained: a 0 = 10,6866 o A, V =1220,45( o A) 3 , Z = 4, M = 802.90, D x =3,65 y D exp =3,67. The 32 experimental lines that were analyzed show great accuracy considering that R exp less than R wp . The Raman spectrums allowed for precise identification and assignation so that we can make progress in calculating the crystal dynamics and mechanistic aspects, still unexplored in the literature (C.W)

  9. Synthesis, Spectroscopic Properties and DFT Calculation of Novel ...

    Indian Academy of Sciences (India)

    L1) identifies its molecular structure and reveals π-π stacking. The synthetic mechanisms for L2, L3 were studied by density functional theory calculations. And a comprehensive study of spectroscopic properties involving experimental data and ...

  10. Lateralisation with magnetic resonance spectroscopic imaging in temporal lobe epilepsy: an evaluation of visual and region-of-interest analysis of metabolite concentration images

    Energy Technology Data Exchange (ETDEWEB)

    Vikhoff-Baaz, B. [Sahlgrenska University Hospital, Goeteborg (Sweden); Div. of Medical Physics and Biomedical Engineering, Goeteborg Univ. (Sweden); Goeteborg Univ. (Sweden). Dept. of Radiation Physics; Malmgren, K. [Dept. of Neurology, Goeteborg Univ. (Sweden); Joensson, L.; Ekholm, S. [Dept. of Radiology, Goeteborg Univ. (Sweden); Starck, G. [Div. of Medical Physics and Biomedical Engineering, Goeteborg Univ. (Sweden); Ljungberg, M.; Forssell-Aronsson, E. [Goeteborg Univ. (Sweden). Dept. of Radiation Physics; Uvebrant, P. [Dept. of Paediatrics, Goeteborg Univ. (Sweden)

    2001-09-01

    We carried out spectroscopic imaging (MRSI) on nine consecutive patients with temporal lobe epilepsy being assessed for epilepsy surgery, and nine neurologically healthy, age-matched volunteers. A volume of interest (VOI) was angled along the temporal horns on axial and sagittal images, and symmetrically over the temporal lobes on coronal images. Images showing the concentrations of N-acetylaspartate (NAA) and of choline-containing compounds plus creatine and phosphocreatine (Cho + Cr) were used for lateralisation. We compared assessment by visual inspection and by signal analysis from regions of interest (ROI) in different positions, where side-to-side differences in NAA/(Cho + Cr) ratio were used for lateralisation. The NAA/(Cho + Cr) ratio from the different ROI was also compared with that in the brain stem to assess if the latter could be used as an internal reference, e. g., for identification of bilateral changes. The metabolite concentration images were found useful for lateralisation of temporal lobe abnormalities related to epilepsy. Visual analysis can, with high accuracy, be used routinely. ROI analysis is useful for quantifying changes, giving more quantitative information about spatial distribution and the degree of signal loss. There was a large variation in NAA/(Cho + Cr) values in both patients and volunteers. The brain stem may be used as a reference for identification of bilateral changes. (orig.)

  11. Combined crystallographic and spectroscopic analysis of Trematomus bernacchii hemoglobin highlights analogies and differences in the peculiar oxidation pathway of Antarctic fish hemoglobins.

    Science.gov (United States)

    Merlino, Antonello; Vitagliano, Luigi; Howes, Barry D; Verde, Cinzia; di Prisco, Guido; Smulevich, Giulietta; Sica, Filomena; Vergara, Alessandro

    2009-12-01

    Recent studies have demonstrated that hemoglobins isolated from Antarctic fish undergo peculiar oxidation processes. Here we show, by combining crystallographic and spectroscopic data, that the oxidation pathway of Trematomus bernacchii hemoglobin (HbTb) is distinct from that observed for the major component of Trematomus newnesi (Hb1Tn), despite the high sequence identity of the two proteins and structural similarity of their ferrous and fully oxidized states. Resonance Raman analysis of HbTb autoxidation upon air-exposure reveals the absence of the oxidized pentacoordinated state that was observed for Hb1Tn. The HbTb oxidation pathway is characterized by two ferric species: an aquo hexacoordinated high spin state and a bis-histidyl hexacoordinated low spin form, which appear in the early stages of the oxidation process. The high resolution structure of an intermediate along the oxidation pathway has been determined at 1.4 A resolution. The analysis of the electron density of the heme pocket shows, for both the alpha and the beta iron, the coexistence of multiple binding states. In this partially oxidized form, HbTb exhibits significant deviations from the canonical R state both at the local and global level. The analysis of these modifications highlights the structural correlation between key functional regions of the protein.

  12. Lateralisation with magnetic resonance spectroscopic imaging in temporal lobe epilepsy: an evaluation of visual and region-of-interest analysis of metabolite concentration images

    International Nuclear Information System (INIS)

    Vikhoff-Baaz, B.; Joensson, L.; Ekholm, S.; Starck, G.

    2001-01-01

    We carried out spectroscopic imaging (MRSI) on nine consecutive patients with temporal lobe epilepsy being assessed for epilepsy surgery, and nine neurologically healthy, age-matched volunteers. A volume of interest (VOI) was angled along the temporal horns on axial and sagittal images, and symmetrically over the temporal lobes on coronal images. Images showing the concentrations of N-acetylaspartate (NAA) and of choline-containing compounds plus creatine and phosphocreatine (Cho + Cr) were used for lateralisation. We compared assessment by visual inspection and by signal analysis from regions of interest (ROI) in different positions, where side-to-side differences in NAA/(Cho + Cr) ratio were used for lateralisation. The NAA/(Cho + Cr) ratio from the different ROI was also compared with that in the brain stem to assess if the latter could be used as an internal reference, e. g., for identification of bilateral changes. The metabolite concentration images were found useful for lateralisation of temporal lobe abnormalities related to epilepsy. Visual analysis can, with high accuracy, be used routinely. ROI analysis is useful for quantifying changes, giving more quantitative information about spatial distribution and the degree of signal loss. There was a large variation in NAA/(Cho + Cr) values in both patients and volunteers. The brain stem may be used as a reference for identification of bilateral changes. (orig.)

  13. Reactor noise analysis of experimental fast reactor 'JOYO'

    International Nuclear Information System (INIS)

    Ohtani, Hideji; Yamamoto, Hisashi

    1980-01-01

    As a part of dynamics tests in experimental fast reactor ''JOYO'', reactor noise tests were carried out. The reactor noise analysis techniques are effective for study of plant characteristics by determining fluctuations of process signals (neutron signal, reactor inlet temperature signals, etc.), which are able to be measured without disturbances for reactor operations. The aims of reactor noise tests were to confirm that no unstable phenomenon exists in ''JOYO'' and to gain initial data of the plant for reference of the future data. Data for the reactor noise tests treated in this paper were obtained at 50 MW power level. Fluctuations of process signals were amplified and recorded on analogue tapes. The analysis was performed using noise code (NOISA) of digital computer, with which statistical values of ASPD (auto power spectral density), CPSD (cross power spectral density), and CF (coherence function) were calculated. The primary points of the results are as follows. 1. RMS value of neutron signal at 50 MW power level is about 0.03 MW. This neutron fluctuation is not disturbing reactor operations. 2. The fluctuations of A loop reactor inlet temperatures (T sub(AI)) are larger than the fluctuations of B loop reactor inlet temperature (T sub(BI)). For this reason, the major driving force of neutron fluctuations seems to be the fluctuations of T sub(AI). 3. Core and blanket subassemblies can be divided into two halves (A and B region), with respect to the spacial motion of temperature in the reactor core. A or B region means the region in which sodium temperature fluctuations in subassembly are significantly affected by T sub(AI) or T sub(BI), respectively. This phenomenon seems to be due to the lack of mixing of A and B loop sodium in lower plenum of reactor vessel. (author)

  14. Station Blackout Analysis of HTGR-Type Experimental Power Reactor

    Science.gov (United States)

    Syarip; Zuhdi, Aliq; Falah, Sabilul

    2018-01-01

    The National Nuclear Energy Agency of Indonesia has decided to build an experimental power reactor of high-temperature gas-cooled reactor (HTGR) type located at Puspiptek Complex. The purpose of this project is to demonstrate a small modular nuclear power plant that can be operated safely. One of the reactor safety characteristics is the reliability of the reactor to the station blackout (SBO) event. The event was observed due to relatively high disturbance frequency of electricity network in Indonesia. The PCTRAN-HTR functional simulator code was used to observe fuel and coolant temperature, and coolant pressure during the SBO event. The reactor simulated at 10 MW for 7200 s then the SBO occurred for 1-3 minutes. The analysis result shows that the reactor power decreases automatically as the temperature increase during SBO accident without operator’s active action. The fuel temperature increased by 36.57 °C every minute during SBO and the power decreased by 0.069 MW every °C fuel temperature rise at the condition of anticipated transient without reactor scram. Whilst, the maximum coolant (helium) temperature and pressure are 1004 °C and 9.2 MPa respectively. The maximum fuel temperature is 1282 °C, this value still far below the fuel temperature limiting condition i.e. 1600 °C, its mean that the HTGR has a very good inherent safety system.

  15. Homologous Recombination—Experimental Systems, Analysis and Significance

    Science.gov (United States)

    Kuzminov, Andrei

    2014-01-01

    Homologous recombination is the most complex of all recombination events that shape genomes and produce material for evolution. Homologous recombination events are exchanges between DNA molecules in the lengthy regions of shared identity, catalyzed by a group of dedicated enzymes. There is a variety of experimental systems in E. coli and Salmonella to detect homologous recombination events of several different kinds. Genetic analysis of homologous recombination reveals three separate phases of this process: pre-synapsis (the early phase), synapsis (homologous strand exchange) and post-synapsis (the late phase). In E. coli, there are at least two independent pathway of the early phase and at least two independent pathways of the late phase. All this complexity is incongruent with the originally ascribed role of homologous recombination as accelerator of genome evolution: there is simply not enough duplication and repetition in enterobacterial genomes for homologous recombination to have a detectable evolutionary role, and therefore not enough selection to maintain such a complexity. At the same time, the mechanisms of homologous recombination are uniquely suited for repair of complex DNA lesions called chromosomal lesions. In fact, the two major classes of chromosomal lesions are recognized and processed by the two individual pathways at the early phase of homologous recombination. It follows, therefore, that homologous recombination events are occasional reflections of the continual recombinational repair, made possible in cases of natural or artificial genome redundancy. PMID:26442506

  16. Experimental programme and analysis, ZENITH II, Core 4

    Energy Technology Data Exchange (ETDEWEB)

    Ingram, G.; Sanders, J. E.; Sherwin, J.

    1974-10-15

    The Phase 3 program of reactor physics experiments on the HTR (or Mk 3 GCR) lattices continued during the first half of 1974 with a study of a series of critical builds in Zenith II aimed at testing predictions of shut-down margins in the local criticality-situations arising during power reactor refueling. The paper describes the experimental program and the subsequent theoretical analysis using methods developed in the United Kingdom for calculating low-enriched uranium HTR fuel systems. The importance of improving the accuracy of predictions of shut-down margins arises from the basic requirement that the core in its most reactive condition and with a specified number of absorbers removed from the array must remain sub-critical with a margin adequate to cover the total uncertainty of +/- 1 Nile (that is, 1 % delta-k). The major uncertainty is that in modelling the complex fuel/absorber configuration, and this is the aspect essentially covered in the Zenith II Core 4 studies.

  17. Experimental analysis of a new retarding field energy analyzer

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Yu-Xiang [Shanghai Institute of Mechanical and Electrical Engineering, No. 3888, Yuanjiang Road, Minhang District, Shanghai 201109 (China); Institute of Electronics, Chinese Academy of Sciences, No. 19, North 4th Ring Road West, Haidian District, Beijing 100190 (China); Liu, Shu-Qing; Li, Xian-Xia; Shen, Hong-Li; Huang, Ming-Guang [Institute of Electronics, Chinese Academy of Sciences, No. 19, North 4th Ring Road West, Haidian District, Beijing 100190 (China); Liu, Pu-Kun, E-mail: pkliu@pku.edu.cn [School of Electronics Engineering and Computer Science, Peking University, No. 5, Yiheyuan Road, Haidian District, Beijing 100871 (China)

    2015-06-11

    In this paper, a new compact retarding field energy analyzer (RFEA) is designed for diagnosing electron beams of a K-band space travelling-wave tube (TWT). This analyzer has an aperture plate to sample electron beams and a cylindrical electrode to overcome the defocusing effects. The front end of the analyzer constructed as a multistage depression collector (MDC) structure is intended to shape the field to prevent electrons from being accelerated to escape. The direct-current (DC) beams of the K-band space TWTs with the removing MDC can be investigated on the beam measurement system. The current density distribution of DC beams is determined by the analyzer, while the anode voltage and helix voltage of the TWTs are 7000 V and 6850 V, respectively. The current curve’s slope effect due to the reflection of secondary electrons on the copper collector of the analyzer is discussed. The experimental analysis shows this RFEA has a good energy resolution to satisfy the requirement of beam measurement. - Highlights: • A new retarding field energy analyzer (RFEA) is designed to diagnose the electron beam of a K-band space TWT. • The current density distribution of direct-current beam is determined. • The reflection effect of secondary electrons on the copper collector of the analyzer is discussed.

  18. Development of an experimental apparatus for nucleate boiling analysis

    International Nuclear Information System (INIS)

    Castro, A.J.A. de.

    1984-01-01

    An experimental apparatus is developed for the study of the parameters that affect nucleate boiling. The experimental set up is tested for nucleate boiling in an annular test section with subcooled water flow. The following parameters are analysed: pressure, fluid velocity and the fluid temperature at the test section entrance. The performance of the experimental apparatus is analysed by the results and by the problems raised by the operation of the setup. (Author) [pt

  19. Spectroscopic diagnostics and measurements at Jet

    International Nuclear Information System (INIS)

    Giannella, R.

    1994-01-01

    A concise review is presented of activity in the field spectroscopic diagnostic at JET during the latest few years. Together with a description of instruments, examples are given of the measurements conducted with these systems and some experimental result obtained with such activity are outlined. Emphasis is also given to the upgrading of existing apparatuses and the construction of new diagnostics ahead of the next experimental phase. 48 refs., 5 figs

  20. Ships Passing in the Night: Spectroscopic Analysis of Two Ultra-faint Satellites in the Constellation Carina

    Science.gov (United States)

    Li, T. S.; Simon, J. D.; Pace, A. B.; Torrealba, G.; Kuehn, K.; Drlica-Wagner, A.; Bechtol, K.; Vivas, A. K.; van der Marel, R. P.; Wood, M.; Yanny, B.; Belokurov, V.; Jethwa, P.; Zucker, D. B.; Lewis, G.; Kron, R.; Nidever, D. L.; Sánchez-Conde, M. A.; Ji, A. P.; Conn, B. C.; James, D. J.; Martin, N. F.; Martinez-Delgado, D.; Noël, N. E. D.; MagLiteS Collaboration

    2018-04-01

    We present Magellan/IMACS, Anglo-Australian Telescope/AAOmega+2dF, and Very Large Telescope/GIRAFFE+FLAMES spectroscopy of the Carina II (Car II) and Carina III (Car III) dwarf galaxy candidates, recently discovered in the Magellanic Satellites Survey (MagLiteS). We identify 18 member stars in Car II, including two binaries with variable radial velocities and two RR Lyrae stars. The other 14 members have a mean heliocentric velocity {v}hel}=477.2+/- 1.2 {km} {{{s}}}-1 and a velocity dispersion of {σ }v={3.4}-0.8+1.2 {km} {{{s}}}-1. Assuming Car II is in dynamical equilibrium, we derive a total mass within the half-light radius of {1.0}-0.4+0.8× {10}6 {M}ȯ , indicating a mass-to-light ratio of {369}-161+309 {M}ȯ /{L}ȯ . From equivalent width measurements of the calcium triplet lines of nine red giant branch (RGB) stars, we derive a mean metallicity of {{[Fe/H]}}=-2.44+/- 0.09 with dispersion {σ }{{[Fe/H]}}={0.22}-0.07+0.10. Considering both the kinematic and chemical properties, we conclude that Car II is a dark-matter-dominated dwarf galaxy. For Car III, we identify four member stars, from which we calculate a systemic velocity of {v}hel}={284.6}-3.1+3.4 {km} {{{s}}}-1. The brightest RGB member of Car III has a metallicity of {{[Fe/H]}} =-1.97+/- 0.12. Due to the small size of the Car III spectroscopic sample, we cannot conclusively determine its nature. Although these two systems have the smallest known physical separation ({{Δ }}d∼ 10 {kpc}) among Local Group satellites, the large difference in their systemic velocities, ∼ 200 {km} {{{s}}}-1, indicates that they are unlikely to be a bound pair. One or both systems are likely associated with the Large Magellanic Cloud (LMC), and may remain LMC satellites today. No statistically significant excess of γ-ray emission is found at the locations of Car II and Car III in eight years of Fermi-LAT data.

  1. Luminescence of Cr{sup 3+} ions in ZnAl{sub 2}O{sub 4} and MgAl{sub 2}O{sub 4} spinels: correlation between experimental spectroscopic studies and crystal field calculations

    Energy Technology Data Exchange (ETDEWEB)

    Brik, M.G., E-mail: mikhail.brik@ut.ee [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Al. Armii Krajowej 13/15, Czestochowa PL-42200 (Poland); Papan, J.; Jovanović, D.J. [University of Belgrade, Vinča Institute of Nuclear Sciences, P.O. Box 522, Belgrade 11001 (Serbia); Dramićanin, M.D., E-mail: dramican@vinca.rs [University of Belgrade, Vinča Institute of Nuclear Sciences, P.O. Box 522, Belgrade 11001 (Serbia)

    2016-09-15

    Details of preparation, spectroscopic and structural studies along with crystal field calculations for two Cr{sup 3+} doped spinels MgAl{sub 2}O{sub 4} and ZnAl{sub 2}O{sub 4} are given in the present paper. Both compounds show efficient red emission at about 685 nm, which is due to the {sup 2}E{sub g} → {sup 4}A{sub 2g} spin-forbidden transition of Cr{sup 3+} ions located at the sites with D{sub 3d} local symmetry. Analysis of structure of the CrO{sub 6} clusters was performed; comparison of the crystal field effects in both compounds revealed that the low-symmetry splitting of the orbital triplet states is more pronounced in ZnAl{sub 2}O{sub 4}. Both compounds show potential for applications as red-emitting phosphors. - Highlights: • Cr{sup 3+}-doped MgAl{sub 2}O{sub 4} and ZnAl{sub 2}O{sub 4} spinels were synthesized. • Excitation/emission spectra were recorded and analyzed. • Symmetry properties of the Cr-sites were analyzed. • Cr{sup 3+} energy levels in trigonal crystal field were calculated. • Cr{sup 3+}-doped MgAl{sub 2}O{sub 4} and ZnAl{sub 2}O{sub 4} spinels can be used as red phosphors.

  2. Research Directions for Cyber Experimentation: Workshop Discussion Analysis.

    Energy Technology Data Exchange (ETDEWEB)

    DeWaard, Elizabeth [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Deccio, Casey [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Fritz, David Jakob [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Tarman, Thomas D. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-10-01

    Sandia National Laboratories hosted a workshop on August 11, 2017 entitled "Research Directions for Cyber Experimentation," which focused on identifying and addressing research gaps within the field of cyber experimentation , particularly emulation testbeds . This report mainly documents the discussion toward the end of the workshop, which included research gaps such as developing a sustainable research infrastructure, exp anding cyber experimentation, and making the field more accessible to subject matter experts who may not have a background in computer science . Other gaps include methodologies for rigorous experimentation, validation, and uncertainty quantification, which , if addressed, also have the potential to bridge the gap between cyber experimentation and cyber engineering. Workshop attendees presented various ways to overcome these research gaps, however the main conclusion for overcoming these gaps is better commun ication through increased workshops, conferences, email lists, and slack chann els, among other opportunities.

  3. Design and realisation of a microprogramme for the analysis of nuclear spectroscopic data on the intelligent terminal, H.P.2648A

    International Nuclear Information System (INIS)

    Tendeku, F.K.

    1980-01-01

    A microprogramme has been developed for the analysis of nuclear spectroscopic data on the microprocessor-controlled terminal, H.P. 2648A. The terminal enables data to be processed locally. Many operations normally requiring connection to a computer can be performed on a stand alone basis. The principal aspects of the microprogramme are the graphical display of spectral data, the automatic and manual extraction of peaks, and the determination of peak characteristics. Among the features of the microprogramme are algorithms which enable a rapid graphical display of data in logarithmic and linear scales and in divers modes as well as functions enabling image amplification. The automatic peak searching algorithm represents a modified form of the Mariscotti method. The peak analysis procedure offers two options. The first makes use of the data directly. The second is based on the determination of the parameters of the gaussian function which best fits the data points, using the non-linear least squares principle. The terminal has been successfully interfaced to an IBM 370 computer through a satellite computer using the Parallel Duplex Register module of Hewlett Packard [fr

  4. Spectroscopic analysis of high protein nigella seeds (Kalonji) using laser-induced breakdown spectroscopy and inductively coupled plasma/optical emission spectroscopy

    Science.gov (United States)

    Rehan, Imran; Khan, M. Zubair; Ali, Irfan; Rehan, Kamran; Sultana, Sabiha; Shah, Sher

    2018-03-01

    The spectroscopic analysis of high protein nigella seeds (also called Kalonji) was performed using pulsed nanosecond laser-induced breakdown spectroscopy (LIBS) at 532 nm. The emission spectrum of Kalonji recorded with an LIBS spectrometer exposed the presence of various elements like Al, B, Ba, Ca, Cr, K, P, Mg, Mn, Na, Ni, S, Si, Cu, Fe, Ti, Sn, Sr, and Zn. The plasma parameters (electron temperature and electron density) were estimated using Ca-I spectral lines and their behavior were studied against laser irradiance. The electron temperature and electron density was observed to show an increasing trend in the range of 5802-7849 K, and (1.2-3.9) × 1017 cm- 3, respectively, in the studied irradiance range of (1.2-12.6) × 109 W/cm2. Furthermore, the effect of varying laser energy on the integrated signal intensities was also studied. The quantitative analysis of the detected elements was performed via the calibration curves drawn for all the observed elements through typical samples made in the known concentration in the Kalonji matrix, and by setting the concentration of P as the calibration. The validity of our LIBS findings was verified via comparison of the results with the concentration of every element find in Kalonji using the standard analytical tool like ICP/OES. The results acquired using LIBS and ICP/OES were found in fine harmony. Moreover, limit of detection was measured for toxic metals only.

  5. Natural vibration experimental analysis of Novovoronezhskaya NPP main building

    International Nuclear Information System (INIS)

    Zoubkov, D.; Isaikin, A.; Shablinsky, G.; Lopanchuk, A.; Nefedov, S.

    2005-01-01

    1. Natural vibration frequencies are main characteristics of buildings and structures which allow to give integral estimation of their in-service state. Even relatively small changes of these frequencies as compared to the initially registered values point to serious defects of building structures. In this paper we analyzed natural vibration frequencies and natural modes of the main building (MB) of Novovoronezhskaya NPP operating nuclear unit with WWER-440 type reactor. The MB consists of a reactor compartment (RC), a machine room (MR) and an electric device (ED) unit positioned in between. 2. Natural vibration frequencies and natural modes of the MB were determined experimentally by analyzing its microvibrations caused by operation of basic equipment (turbines, pumps, etc.). Microvibrations of the main building were measured at 12 points. At each point measurements were carried out along two or three mutually perpendicular vibration directions. Spectral analysis of vibration records has been conducted. Identification of natural vibration frequencies was carried out on the basis of the spectral peaks and plotted vibration modes (taking into account operating frequencies of the basic equipment of the power generating unit). On the basis of the measurement results three transverse modes and corresponding natural vibration frequencies of the MB, one longitudinal mode and corresponding natural vibration frequency of the MB and two natural frequencies of vertical vibrations of RC and MR floor trusses (1st and 2nd symmetric forms) were determined. Dynamic characteristics of the main building of NV NPP resulting from full scale researches are supposed to be used as one of building structure stability criteria. (authors)

  6. Experimental analysis of silicon oxycarbide thin films and waveguides

    Science.gov (United States)

    Memon, Faisal Ahmed; Morichetti, Francesco; Somaschini, Claudio; Iseni, Giosue; Melloni, Andrea

    2017-05-01

    Silicon oxycarbide (SiOC) thin films are produced with reactive rf magnetron sputtering of a silicon carbide (SiC) target on Si (100) and SiO2/Si substrates under varying deposition conditions. The optical properties of the deposited SiOC thin films are characterized with spectroscopic ellispometry at multiple angles of incidence over a wavelength range 300- 1600 nm. The derived optical constants of the SiOC films are modeled with Tauc-Lorentz model. The refractive index n of the SiOC films range from 1.45 to 1.85 @ 1550 nm and the extinction coefficient k is estimated to be less than 10-4 in the near-infrared region above 1000 nm. The topography of SiOC films is studied with SEM and AFM giving rms roughness of 0.9 nm. Channel waveguides with a SiOC core with a refractive index of 1.7 have been fabricated to demonstrate the potential of sputtered SiOC for integrated photonics applications. Propagation loss as low as 0.39 +/- 0.05 dB/mm for TE and 0.41 +/- 0.05 dB/mm for TM polarizations at telecommunication wavelength 1550 nm is demonstrated.

  7. Development of an experimental apparatus for boiling analysis

    International Nuclear Information System (INIS)

    Castro, A.J.A. de.

    1984-04-01

    The nucleate boiling is the most interesting boiling regime for practical appliccations, including nuclear reactor engineering. such regime is characterized by very high heat transfer rates with only small surface superheating. An experimental apparatus is developed for studying parameters which affect nucleate boiling. The following parameters are analysed: pressure, fluid velocity and the fluid temperature at the test section entrance. The performance of experimental apparatus is analysed by results and by problems raised by the oeration of setup. (Author) [pt

  8. PyLDM - An open source package for lifetime density analysis of time-resolved spectroscopic data.

    Directory of Open Access Journals (Sweden)

    Gabriel F Dorlhiac

    2017-05-01

    Full Text Available Ultrafast spectroscopy offers temporal resolution for probing processes in the femto- and picosecond regimes. This has allowed for investigation of energy and charge transfer in numerous photoactive compounds and complexes. However, analysis of the resultant data can be complicated, particularly in more complex biological systems, such as photosystems. Historically, the dual approach of global analysis and target modelling has been used to elucidate kinetic descriptions of the system, and the identity of transient species respectively. With regards to the former, the technique of lifetime density analysis (LDA offers an appealing alternative. While global analysis approximates the data to the sum of a small number of exponential decays, typically on the order of 2-4, LDA uses a semi-continuous distribution of 100 lifetimes. This allows for the elucidation of lifetime distributions, which may be expected from investigation of complex systems with many chromophores, as opposed to averages. Furthermore, the inherent assumption of linear combinations of decays in global analysis means the technique is unable to describe dynamic motion, a process which is resolvable with LDA. The technique was introduced to the field of photosynthesis over a decade ago by the Holzwarth group. The analysis has been demonstrated to be an important tool to evaluate complex dynamics such as photosynthetic energy transfer, and complements traditional global and target analysis techniques. Although theory has been well described, no open source code has so far been available to perform lifetime density analysis. Therefore, we introduce a python (2.7 based package, PyLDM, to address this need. We furthermore provide a direct comparison of the capabilities of LDA with those of the more familiar global analysis, as well as providing a number of statistical techniques for dealing with the regularization of noisy data.

  9. Theoretical and experimental analysis of the induction generators; Analise teorica e experimental do gerador de inducao

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Marcel; Martins Neto, Luciano; Calixto, Wesley Pacheco; Gontijo, Andre Luiz; Alves, Aylton Jose [Universidade Federal de Uberlandia (LMEE/FEELT/UFU), MG (Brazil). Fac. de Engenharia Eletrica. Lab. de Maquinas Eletricas Especiais], E-mails: marcel@mestrado.ufu.br, lmn@ufu.br, wpcalixto@ieee.org, aja@cefetgo.br

    2009-10-15

    Due to its lower costs, robustness, reduced maintenance and easy operation, the induction generator shows to be an economic alternative in small power generator systems. This work presents the initial phase of pertinent studies about the employment of the induction generator directly connected to the electrical power grid in a pilot project to be implemented at the Santa Luzia SHP. A project that aims to raise relevant operational aspects and to evidence some advantages about the employment of the induction generator in small power generator systems. This phase comprises the experimentation of an induction generator directly connected to the power grid in a laboratorial scale, plus a computational modeling which represents the same. This computational modeling takes into account loads variations which are being supplied by the generator, unbalance between phases and magnetic saturation effects, such as harmonic distortions in the generated currents. From the experimental model collected data, a theoretical-experimental confrontation of the computational modeling is made, where quantitative and qualitative analyses about the operational characteristics of the machine are made. The results of this work will head the operation and supervision of the SHP induction machine. (author)

  10. Spectroscopic surveys of LAMOST

    International Nuclear Information System (INIS)

    Zhao Yongheng

    2015-01-01

    The Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST), a new type of reflecting Schmidt telescope, has been designed and produced in China. It marks a breakthrough for large scale spectroscopic survey observation in that both large aperture and wide field of view have been achieved. LAMOST has the highest spectrum acquisition rate, and from October 2011 to June 2014 it has obtained 4.13 million spectra of celestial objects, of which 3.78 million are spectra of stars, with the stellar parameters of 2.20 million stars included. (author)

  11. Analysis of the Interaction of Dp44mT with Human Serum Albumin and Calf Thymus DNA Using Molecular Docking and Spectroscopic Techniques

    Directory of Open Access Journals (Sweden)

    Zhongjie Xu

    2016-06-01

    Full Text Available Di-2-pyridylketone-4,4,-dimethyl-3-thiosemicarbazone (Dp44mT exhibits significant antitumor activity. However, the mechanism of its pharmacological interaction with human serum albumin (HSA and DNA remains poorly understood. Here, we aimed to elucidate the interactions of Dp44mT with HSA and DNA using MTT assays, spectroscopic methods, and molecular docking analysis. Our results indicated that addition of HSA at a ratio of 1:1 did not alter the cytotoxicity of Dp44mT, but did affect the cytotoxicity of the Dp44mT-Cu complex. Data from fluorescence quenching and UV-VIS absorbance measurements demonstrated that Dp44mT could bind to HSA with a moderate affinity (Ka = approximately 104 M−1. CD spectra revealed that Dp44mT could slightly disrupt the secondary structure of HSA. Dp44mT could also interact with Ct-DNA, but had a moderate binding constant (KEB = approximately 104 M−1. Docking studies indicated that the IB site of HSA, but not the IIA and IIIA sites, could be favorable for Dp44mT and that binding of Dp44mT to HSA involved hydrogen bonds and hydrophobic force, consistent with thermodynamic results from spectral investigations. Thus, the moderate binding affinity of Dp44mT with HSA and DNA partially contributed to its antitumor activity and may be preferable in drug design approaches.

  12. Spectroscopic ellipsometry analysis of InGaN/GaN and AlGaN/GaN heterostructures using a parametric dielectric function model

    International Nuclear Information System (INIS)

    Wagner, J.; Ramakrishnan, A.; Obloh, H.; Kunzer, M.; Koehler, K.; Johs, B.

    2000-01-01

    Spectroscopic ellipsometry (SE) has been used for the characterization of AlGaN/GaN and InGaN/GaN heterostructures. The resulting pseudodielectric function spectra were analyzed using a multilayer approach, describing the dielectric functions of the individual layers by a parametric oscillator model. From this analysis, the dielectric function spectra of GaN, Al x Ga 1-x N (x le 0.16), and In 0.13 Ga 0.87 N were deduced. Further, the dependence of the Al x Ga 1-x N band gap energy on the Al mole fraction was derived and compared with photoluminescence data recorded on the same material. The SE band gap data are compatible with a bowing parameter close to 1 eV for the composition dependence of the Al x Ga 1-x N gap energy. Finally, the parametric dielectric functions have been used to model the pseudodielectric function spectrum of a complete GaN/AlGaN/InGaN LED structure

  13. Spectroscopic properties and energy transfer analysis of Tm3+-doped BaF2-Ga2O3-GeO2-La2O3 glass.

    Science.gov (United States)

    Yu, Shenglei; Yang, Zhongmin; Xu, Shanhui

    2010-05-01

    This paper reports on the spectroscopic properties and energy transfer analysis of Tm(3+)-doped BaF(2)-Ga(2)O(3)-GeO(2)-La(2)O(3) glasses with different Tm(2)O(3) doping concentrations (0.2, 0.5, 2.0, 2.5, 3.0, 3.5, 3.5, 4.0 wt%). Mid-IR fluorescence intensities in the range of 1,300 nm-2,200 nm have been measured when excited under an 808 nm LD for all the samples with the same pump power. Energy level structure and Judd-Ofelt parameters have been calculated based on the absorption spectra of Tm(3+), cross-relaxation rates and multi-phonon relaxation rates have been estimated with different Tm(2)O(3) doping concentrations. The maximum fluorescence intensity at around 1.8 mum has been obtained in Tm(2)O(3)-3 wt% sample and the maximum value of calculated stimulated emission cross-section of Tm(3+) in this sample is about 0.48 x 10(-20) cm(2) at 1,793 nm, and there is not any crystallization peak in the DSC curve of this sample, which indicate the potential utility of Tm(3+)-doped BaF(2)-Ga(2)O(3)-GeO(2)- La(2)O(3) glass for 2.0-microm optical fiber laser.

  14. Chemical and spectroscopic characterization of a vegetable oil used as dielectric coolant in distribution transformers

    Energy Technology Data Exchange (ETDEWEB)

    Gomez, Neffer A.; Abonia, Rodrigo, E-mail: rodrigo.abonia@correounivalle.edu.co [Departamento de Quimica, Escuela de Ingenieria Electrica, Universidad del Valle, Cali (Colombia); Cadavid, Hector [Grupo GRALTA, Escuela de Ingenieria Electrica, Universidad del Valle, Cali (Colombia); Vargas, Ines H. [Area de Ingenieria de Distribucion, Empresas Publicas de Medellin (EPM), Medellin (Colombia)

    2011-09-15

    In this work, a complete UV-Vis, IR and (1H, 13C and DEPT) NMR spectroscopic analysis was performed for a FR3 vegetable oil sample used as dielectric coolant in an experimental distribution transformer. The same spectroscopic analysis was performed for three used FR3 oil samples (i.e., 4 months in use, 8 months in use and 7 years in use), removed from several operating distribution transformers. Comparison of the data indicated that no significant spectroscopic changes, and hence, no structural changes occurred to the oils by the use. Chemical transformations like catalytic hydrogenation (hardening) and hydrolysis were performed to the FR3 oil sample and the obtained products were analyzed by spectroscopic methods in order to collect further structural information about the FR3 oil. Accelerated aging tests in laboratory were also performed for three FR3 oil samples affording interesting information about the structure of the degradation products. These findings would be valuable to search for a spectroscopy-based technique for monitoring the lifetime and performance of this insulating vegetable oil. (author)

  15. Experimental Methods for the Analysis of Optimization Algorithms

    DEFF Research Database (Denmark)

    of solution quality, runtime and other measures; and the third part collects advanced methods from experimental design for configuring and tuning algorithms on a specific class of instances with the goal of using the least amount of experimentation. The contributor list includes leading scientists......, computational experiments differ from those in other sciences, and the last decade has seen considerable methodological research devoted to understanding the particular features of such experiments and assessing the related statistical methods. This book consists of methodological contributions on different...

  16. Experimental analysis of pressurised humidification tower for humid air gas turbine cycles. Part A: Experimental campaign

    International Nuclear Information System (INIS)

    Pedemonte, A.A.; Traverso, A.; Massardo, A.F.

    2008-01-01

    One of the most interesting methods of water introduction in a gas turbine circuit is represented by the humid air turbine cycle (HAT). In the HAT cycle, the humidification can be provided by a pressurised saturator (i.e. humidification tower or saturation tower), this solution being known to offer several attractive features. This part A is focused on an experimental study of a pressurised humidification tower, with structured packing inside. After a description of the test rig employed to carry out the measuring campaign, the results relating to the thermodynamic process are presented and discussed. The experimental campaign was carried out over 162 working points, covering a relatively wide range of possible operating conditions. Details about measured data are provided in the appendix. It is shown that the saturator's behaviour, in terms of air outlet humidity and temperature, is primarily driven by, in decreasing order of relevance, the inlet water temperature, the inlet water over inlet dry air mass flow ratio and the inlet air temperature. Finally, the exit relative humidity is shown to be consistently over 100%, which may be explained partially by measurement accuracy and droplet entrainment, and partially by the non-ideal behaviour of air-steam mixtures close to saturation

  17. Spectroscopic analysis of the role of extractives on heat-induced discoloration of black locust (Robinia pseudoacacia)

    Science.gov (United States)

    Yao Chen; Yongming Fan; Jianmin Gao; Mandla A. Tshabalala; Nicole M. Stark

    2012-01-01

    To investigate the role of extractives on heat-induced discoloration of wood, samples of black locust (Robinia pseudoacacia) wood flour were extracted with various solvents prior to heat-treatment. Analysis of their color parameters and chromophoric structures showed that the chroma value of the unextracted sample decreased while that of the...

  18. Spectroscopic analysis of the oligosaccharides produced by bacteriophage-borne enzyme action on Klebsiella K36 polysaccharide

    Energy Technology Data Exchange (ETDEWEB)

    Ravenscroft, N; Jackson, G E; Joao, H; Stephen, A M

    1988-06-01

    Mass spectral analysis of the permethylated oligossacharides obtained by bacteriophage degradation of Klebsiella K36 polysaccharide has enabled the sequence of sugar residues to be determined. 2D N.m.r. studies confirmed the inter-sugar linkages and established the anomeric configurations.

  19. Spectroscopic characterization of alkaline earth uranyl carbonates

    International Nuclear Information System (INIS)

    Amayri, Samer; Reich, Tobias; Arnold, Thuro; Geipel, Gerhard; Bernhard, Gert

    2005-01-01

    A series of alkaline uranyl carbonates, M[UO 2 (CO 3 ) 3 ].nH 2 O (M=Mg 2 , Ca 2 , Sr 2 , Ba 2 , Na 2 Ca, and CaMg) was synthesized and characterized by inductively coupled plasma mass spectrometry (ICP-MS) and atomic absorption spectrometry (AAS) after nitric acid digestion, X-ray powder diffraction (XRD), and thermal analysis (TGA/DTA). The molecular structure of these compounds was characterized by extended X-ray absorption fine-structure (EXAFS) spectroscopy and X-ray photoelectron spectroscopy (XPS). Crystalline Ba 2 [UO 2 (CO 3 ) 3 ].6H 2 O was obtained for the first time. The EXAFS analysis showed that this compound consists of (UO 2 )(CO 3 ) 3 clusters similar to the other alkaline earth uranyl carbonates. The average U-Ba distance is 3.90+/-0.02A.Fluorescence wavelengths and life times were measured using time-resolved laser-induced fluorescence spectroscopy (TRLFS). The U-O bond distances determined by EXAFS, TRLFS, XPS, and Raman spectroscopy agree within the experimental uncertainties. The spectroscopic signatures observed could be useful for identifying uranyl carbonate species adsorbed on mineral surfaces

  20. Strategic loan defaults and coordination : An experimental analysis

    NARCIS (Netherlands)

    Trautmann, S.T.; Vlahu, R.

    2013-01-01

    This paper experimentally studies the impact of bank and borrower fundamentals on loan repayment. We find that solvent borrowers are more likely to default strategically when the bank’s expected strength is low, although loan repayment is a Pareto dominant Nash equilibrium. Borrowers are also less

  1. Experimental Analysis and Model Validation of an Opaque Ventilated Facade

    DEFF Research Database (Denmark)

    López, F. Peci; Jensen, Rasmus Lund; Heiselberg, Per

    2012-01-01

    Natural ventilation is a convenient way of reducing energy consumption in buildings. In this study an experimental module of an opaque ventilated façade (OVF) was built and tested for assessing its potential of supplying free ventilation and air preheating for the building. A numerical model was ...

  2. RABR Analysis - Rating Degrees of Openness in Experimental Repertory

    DEFF Research Database (Denmark)

    Bergstrøm-Nielsen, Carl

    2017-01-01

    "Openness" in experimental music is an imprecise notion. Works may be characterised according to Random Access and Broadness. The first describes whether, and how much, elements may be played independently of a fixed sequence. The second, how much latitude can exist in the interpretation...

  3. Analysis of experimental data sets for local scour depth around ...

    African Journals Online (AJOL)

    The performance of soft computing techniques to analyse and interpret the experimental data of local scour depth around bridge abutment, measured at different laboratory conditions and environment, is presented. The scour around bridge piers and abutments is, in the majority of cases, the main reason for bridge failures.

  4. Spectroscopic diagnostics of plasma during laser processing of aluminium

    International Nuclear Information System (INIS)

    Lober, R; Mazumder, J

    2007-01-01

    The role of the plasma in laser-metal interaction is of considerable interest due to its influence in the energy transfer mechanism in industrial laser materials processing. A 10 kW CO 2 laser was used to study its interaction with aluminium under an argon environment. The objective was to determine the absorption and refraction of the laser beam through the plasma during the processing of aluminium. Laser processing of aluminium is becoming an important topic for many industries, including the automobile industry. The spectroscopic relative line to continuum method was used to determine the electron temperature distribution within the plasma by investigating the 4158 A Ar I line emission and the continuum adjacent to it. The plasmas are induced in 1.0 atm pure Ar environment over a translating Al target, using f/7 and 10 kW CO 2 laser. Spectroscopic data indicated that the plasma composition and behaviour were Ar-dominated. Experimental results indicated the plasma core temperature to be 14 000-15 300 K over the incident range of laser powers investigated from 5 to 7 kW. It was found that 7.5-29% of the incident laser power was absorbed by the plasma. Cross-section analysis of the melt pools from the Al samples revealed the absence of any key-hole formation and confirmed that the energy transfer mechanism in the targets was conduction dominated for the reported range of experimental data

  5. Spectroscopic diagnostics of plasma during laser processing of aluminium

    Science.gov (United States)

    Lober, R.; Mazumder, J.

    2007-10-01

    The role of the plasma in laser-metal interaction is of considerable interest due to its influence in the energy transfer mechanism in industrial laser materials processing. A 10 kW CO2 laser was used to study its interaction with aluminium under an argon environment. The objective was to determine the absorption and refraction of the laser beam through the plasma during the processing of aluminium. Laser processing of aluminium is becoming an important topic for many industries, including the automobile industry. The spectroscopic relative line to continuum method was used to determine the electron temperature distribution within the plasma by investigating the 4158 Å Ar I line emission and the continuum adjacent to it. The plasmas are induced in 1.0 atm pure Ar environment over a translating Al target, using f/7 and 10 kW CO2 laser. Spectroscopic data indicated that the plasma composition and behaviour were Ar-dominated. Experimental results indicated the plasma core temperature to be 14 000-15 300 K over the incident range of laser powers investigated from 5 to 7 kW. It was found that 7.5-29% of the incident laser power was absorbed by the plasma. Cross-section analysis of the melt pools from the Al samples revealed the absence of any key-hole formation and confirmed that the energy transfer mechanism in the targets was conduction dominated for the reported range of experimental data.

  6. Shell model and spectroscopic factors

    International Nuclear Information System (INIS)

    Poves, P.

    2007-01-01

    In these lectures, I introduce the notion of spectroscopic factor in the shell model context. A brief review is given of the present status of the large scale applications of the Interacting Shell Model. The spectroscopic factors and the spectroscopic strength are discussed for nuclei in the vicinity of magic closures and for deformed nuclei. (author)

  7. Experimental Design for Sensitivity Analysis of Simulation Models

    NARCIS (Netherlands)

    Kleijnen, J.P.C.

    2001-01-01

    This introductory tutorial gives a survey on the use of statistical designs for what if-or sensitivity analysis in simulation.This analysis uses regression analysis to approximate the input/output transformation that is implied by the simulation model; the resulting regression model is also known as

  8. Efficient thin-film stack characterization using parametric sensitivity analysis for spectroscopic ellipsometry in semiconductor device fabrication

    Energy Technology Data Exchange (ETDEWEB)

    Likhachev, D.V., E-mail: dmitriy.likhachev@globalfoundries.com

    2015-08-31

    During semiconductor device fabrication, control of the layer thicknesses is an important task for in-line metrology since the correct thickness values are essential for proper device performance. At the present time, ellipsometry is widely used for routine process monitoring and process improvement as well as characterization of various materials in the modern nanoelectronic manufacturing. The wide recognition of this technique is based on its non-invasive, non-intrusive and non-destructive nature, high measurement precision, accuracy and speed, and versatility to characterize practically all types of materials used in modern semiconductor industry (dielectrics, semiconductors, metals, polymers, etc.). However, it requires the use of one of the multi-parameter non-linear optimization methods due to its indirect nature. This fact creates a big challenge for analysis of multilayered structures since the number of simultaneously determined model parameters, for instance, thin film thicknesses and model variables related to film optical properties, should be restricted due to parameter cross-correlations. In this paper, we use parametric sensitivity analysis to evaluate the importance of various model parameters and to suggest their optimal search ranges. In this work, the method is applied practically for analysis of a few structures with up to five-layered film stack. It demonstrates an evidence-based improvement in accuracy of multilayered thin-film thickness measurements which suggests that the proposed approach can be useful for industrial applications. - Highlights: • An improved method for multilayered thin-film stack characterization is proposed. • The screening-type technique based on so-called “elementary effects” was employed. • The model parameters were ranked according to relative importance for model output. • The method is tested using two examples of complex thin-film stack characterization. • The approach can be useful in many practical

  9. Efficient thin-film stack characterization using parametric sensitivity analysis for spectroscopic ellipsometry in semiconductor device fabrication

    International Nuclear Information System (INIS)

    Likhachev, D.V.

    2015-01-01

    During semiconductor device fabrication, control of the layer thicknesses is an important task for in-line metrology since the correct thickness values are essential for proper device performance. At the present time, ellipsometry is widely used for routine process monitoring and process improvement as well as characterization of various materials in the modern nanoelectronic manufacturing. The wide recognition of this technique is based on its non-invasive, non-intrusive and non-destructive nature, high measurement precision, accuracy and speed, and versatility to characterize practically all types of materials used in modern semiconductor industry (dielectrics, semiconductors, metals, polymers, etc.). However, it requires the use of one of the multi-parameter non-linear optimization methods due to its indirect nature. This fact creates a big challenge for analysis of multilayered structures since the number of simultaneously determined model parameters, for instance, thin film thicknesses and model variables related to film optical properties, should be restricted due to parameter cross-correlations. In this paper, we use parametric sensitivity analysis to evaluate the importance of various model parameters and to suggest their optimal search ranges. In this work, the method is applied practically for analysis of a few structures with up to five-layered film stack. It demonstrates an evidence-based improvement in accuracy of multilayered thin-film thickness measurements which suggests that the proposed approach can be useful for industrial applications. - Highlights: • An improved method for multilayered thin-film stack characterization is proposed. • The screening-type technique based on so-called “elementary effects” was employed. • The model parameters were ranked according to relative importance for model output. • The method is tested using two examples of complex thin-film stack characterization. • The approach can be useful in many practical

  10. Raman spectroscopic analysis of human skin tissue sections ex-vivo: evaluation of the effects of tissue processing and dewaxing

    Science.gov (United States)

    Ali, Syed M.; Bonnier, Franck; Tfayli, Ali; Lambkin, Helen; Flynn, Kathleen; McDonagh, Vincent; Healy, Claragh; Clive Lee, T.; Lyng, Fiona M.; Byrne, Hugh J.

    2013-06-01

    Raman spectroscopy coupled with K-means clustering analysis (KMCA) is employed to elucidate the biochemical structure of human skin tissue sections and the effects of tissue processing. Both hand and thigh sections of human cadavers were analyzed in their unprocessed and formalin-fixed, paraffin-processed (FFPP), and subsequently dewaxed forms. In unprocessed sections, KMCA reveals clear differentiation of the stratum corneum (SC), intermediate underlying epithelium, and dermal layers for sections from both anatomical sites. The SC is seen to be relatively rich in lipidic content; the spectrum of the subjacent layers is strongly influenced by the presence of melanin, while that of the dermis is dominated by the characteristics of collagen. For a given anatomical site, little difference in layer structure and biochemistry is observed between samples from different cadavers. However, the hand and thigh sections are consistently differentiated for all cadavers, largely based on lipidic profiles. In dewaxed FFPP samples, while the SC, intermediate, and dermal layers are clearly differentiated by KMCA of Raman maps of tissue sections, the lipidic contributions to the spectra are significantly reduced, with the result that respective skin layers from different anatomical sites become indistinguishable. While efficient at removing the fixing wax, the tissue processing also efficiently removes the structurally similar lipidic components of the skin layers. In studies of dermatological processes in which lipids play an important role, such as wound healing, dewaxed samples are therefore not appropriate. Removal of the lipids does however accentuate the spectral features of the cellular and protein components, which may be more appropriate for retrospective analysis of disease progression and biochemical analysis using tissue banks.

  11. A totally automated data acquisition/reduction system for routine treatment of mass spectroscopic data by factor analysis

    International Nuclear Information System (INIS)

    Tway, P.C.; Love, L.J.C.; Woodruff, H.B.

    1980-01-01

    Target transformation factor analysis is applied to typical data from gas chromatography-mass spectrometry and solid-probe mass spectrometry to determine rapidly the number of components in unresolved or partially resolved peaks. This technique allows the detection of hidden impurities which often make interpretation or quantification impossible. The error theory of Malinowski is used to assess the reliability of the results. The totally automated system uses a commercially available g.c.-m.s. data system interfaced to the large computer, and the number of components under a peak can be determined routinely and rapidly. (Auth.)

  12. Integrative Temporo-Spatial, Mineralogic, Spectroscopic, and Proteomic Analysis of Postnatal Enamel Development in Teeth with Limited Growth

    Directory of Open Access Journals (Sweden)

    Mirali Pandya

    2017-10-01

    Full Text Available Tooth amelogenesis is a complex process beginning with enamel organ cell differentiation and enamel matrix secretion, transitioning through changes in ameloblast polarity, cytoskeletal, and matrix organization, that affects crucial biomineralization events such as mineral nucleation, enamel crystal growth, and enamel prism organization. Here we have harvested the enamel organ including the pliable enamel matrix of postnatal first mandibular mouse molars during the first 8 days of tooth enamel development to conduct a step-wise cross-sectional analysis of the changes in the mineral and protein phase. Mineral phase diffraction pattern analysis using single-crystal, powder sample X-ray diffraction analysis indicated conversion of calcium phosphate precursors to partially fluoride substituted hydroxyapatite from postnatal day 4 (4 dpn onwards. Attenuated total reflectance spectra (ATR revealed a substantial elevation in phosphate and carbonate incorporation as well as structural reconfiguration between postnatal days 6 and 8. Nanoscale liquid chromatography coupled with tandem mass spectrometry (nanoLC-MS/MS demonstrated highest protein counts for ECM/cell surface proteins, stress/heat shock proteins, and alkaline phosphatase on postnatal day 2, high counts for ameloblast cytoskeletal proteins such as tubulin β5, tropomyosin, β-actin, and vimentin on postnatal day 4, and elevated levels of cofilin-1, calmodulin, and peptidyl-prolyl cis-trans isomerase on day 6. Western blot analysis of hydrophobic enamel proteins illustrated continuously increasing amelogenin levels from 1 dpn until 8 dpn, while enamelin peaked on days 1 and 2 dpn, and ameloblastin on days 1–5 dpn. In summary, these data document the substantial changes in the enamel matrix protein and mineral phase that take place during postnatal mouse molar amelogenesis from a systems biological perspective, including (i relatively high levels of matrix protein expression during the early

  13. Birefringence of cellotape: Jones representation and experimental analysis

    International Nuclear Information System (INIS)

    Belendez, Augusto; Frances, Jorge; Neipp, Cristian; Fernandez, Elena

    2010-01-01

    In this paper, we analyse a simple experiment to study the effects of polarized light. A simple optical system composed of a polarizer, a retarder (cellotape) and an analyser is used to study the effect on the polarization state of the light which impinges on the setup. The optical system is characterized by means of a Jones matrix, and a simple procedure based on Jones vectors is used to obtain an expression for the intensity after the light passes through the optical system. The light intensity is measured by a photodetector and the expression obtained theoretically is experimentally validated. By fitting the experimental intensity data, the value of the retardation introduced by the retarder can also be obtained.

  14. Experimental and Mathematical Analysis of Multilayer Insulation below 80 K

    CERN Document Server

    Chorowski, M; Parente, C; Riddone, G

    2000-01-01

    The Large Hadron Collider [1], presently under construction at CERN, will make an extensive use of multilayer insulation system (MLI). The total surface to be insulated will be of about 80000 m2. A mathematical model has been developed to describe the heat flux through MLI from 80 K to 4.2 K. The total heat flux between the layers is the result of three distinct heat transfer modes: radiation, residual gas conduction and solid conduction. The mathematical model enables prediction of MLI behavior with regard to different MLI parameters, such as gas insulation pressure, number of layers and boundary temperatures. The calculated values have been compared to the experimental measurements carried out at CERN. Theoretical and experimental results revealed to be in good agreement, especially for insulation vacuum between 10-5 Pa and 10-3 Pa.

  15. CFD analysis and experimental comparison of novel roof tile shapes

    Directory of Open Access Journals (Sweden)

    Michele Bottarelli

    2017-06-01

    Using an experimental rig, the air pressure difference and the volumetric flow rate between tiles have been measured for an existing Portoghese tile design over a range of pressures. Then, in order to understand the air flows under different conditions, a three-dimensional computational fluid dynamics (CFD model has been implemented to recreate the full geometry of the rig. The model was calibrated against the aforementioned experimental results, and run with boundary conditions simulating different wind directions. Even in the low velocities typical of average local wind patterns, the fluid dynamic problem remains complex because of the geometry of the gaps between the tiles. However, it has been possible to assess the coefficient of local head loss and then apply it in an analytical relationship between pressure drop and flow rate, taking into account the open area. The results have shown how the wind direction affects the air permeability and, therefore, important insights have been gathered for the design of novel tiles.

  16. Experimental Methods for the Analysis of Optimization Algorithms

    DEFF Research Database (Denmark)

    , computational experiments differ from those in other sciences, and the last decade has seen considerable methodological research devoted to understanding the particular features of such experiments and assessing the related statistical methods. This book consists of methodological contributions on different...... in algorithm design, statistical design, optimization and heuristics, and most chapters provide theoretical background and are enriched with case studies. This book is written for researchers and practitioners in operations research and computer science who wish to improve the experimental assessment......In operations research and computer science it is common practice to evaluate the performance of optimization algorithms on the basis of computational results, and the experimental approach should follow accepted principles that guarantee the reliability and reproducibility of results. However...

  17. Experimental and theoretical analysis of shear wall failure

    International Nuclear Information System (INIS)

    Gantenbein, F.; Queval, J.C.; Dalbera, J.

    1993-01-01

    Thirteen walls with and without openings have been tested under seismic loading up to collapse and the test results have already been reported. A global model has been developed for the description of the hysteretic behaviour; it is based on the use of secant stiffness up to the steel yielding and on a slip model after yielding. Applications of this model to the walls with and without openings will be shown and the calculated top displacement will be compared with the measured one. The input load level leading to the failure is calculated with this non-linear model and the results are compared with the experimental values. The safety margin, which is defined as the ratio of the experimental load level leading to the failure to that obtained by linear calculation, will be given as a function of the mean excitation frequency

  18. Performance analysis of small-scale experimental facility of TWDEC

    International Nuclear Information System (INIS)

    Kawana, Ryoh; Ishikawa, Motoo; Takeno, Hiromasa; Yamamoto, Takayoshi; Yasaka, Yasuyoshi

    2008-01-01

    The objective of the present paper is to analyze small-scale experimental facilities of TWDEC (Travelling Wave type Direct Energy Converter) and to propose a modification in regard to a measuring device of the facilities by means of numerical simulation with the axisymmetrical two-dimensional approximation (a PIC method). The numerical simulation has given the following results: (1) tendency of the numerical results agree with the experimental results on the measured deceleration efficiency, (2) the deceleration efficiency measured in the experiment will increase if the radius of Faraday cup installed in the experiment increases and (3) the wave of condensation and rarefaction of measured electric charge density, which is averaged in the r-direction below the radius of Faraday cup, is not formed enough with a small radius of Faraday cup because of the r component of electric field which is induced by the electrode geometry

  19. Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

    Science.gov (United States)

    Rajalakshmi, K.; Gunasekaran, S.; Kumaresan, S.

    2015-06-01

    The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000-400 and 4,000-100 cm-1, respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken's net charges have also been calculated. Ultraviolet-visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.

  20. Thermal analysis and vibrational spectroscopic characterization of the boro silicate mineral datolite - CaBSiO4(OH)

    Science.gov (United States)

    Frost, Ray L.; Xi, Yunfei; Scholz, Ricardo; Lima, Rosa Malena Fernandes; Horta, Laura Frota Campos; Lopez, Andres

    2013-11-01

    The objective of this work is to determine the thermal stability and vibrational spectra of datolite CaBSiO4(OH) and relate these properties to the structure of the mineral. The thermal analysis of datolite shows a mass loss of 5.83% over a 700-775 °C temperature range. This mass loss corresponds to 1 water (H2O) molecules pfu. A quantitative chemical analysis using electron probe was undertaken. The Raman spectrum of datolite is characterized by bands at 917 and 1077 cm-1 assigned to the symmetric stretching modes of BO and SiO tetrahedra. A very intense Raman band is observed at 3498 cm-1 assigned to the stretching vibration of the OH units in the structure of datolite. BOH out-of-plane vibrations are characterized by the infrared band at 782 cm-1. The vibrational spectra are based upon the structure of datolite based on sheets of four- and eight-membered rings of alternating SiO4 and BO3(OH) tetrahedra with the sheets bonded together by calcium atoms.

  1. Raman Spectroscopic Analysis of Biochemical Changes in Individual Triglyceride-Rich Lipoproteins in the Pre- and Postprandial State

    Energy Technology Data Exchange (ETDEWEB)

    Chan, J; Motton, D; Rutledge, J; Keim, N; Huser, T

    2004-09-13

    Individual triglyceride-rich lipoprotein (TGRL) particles derived from human volunteers are non-destructively analyzed by laser tweezers Raman microspectroscopy and information on their composition and distribution is obtained. The Raman signature of single optically trapped very low-density lipoproteins (VLDL), a subclass of TGRL, which play an important role in cardiovascular disease, exhibits distinct peaks associated with molecular vibrations of fatty acids, proteins, lipids, and structural rearrangements of lipids. Our analysis of pre- and postprandial VLDL exhibits the signature of biochemical changes in individual lipoprotein particles following the consumption of meals. Interaction of VLDL with endothelium leads to the breakdown of complex triacylglycerols and the formation of a highly ordered core of free saturated fatty acids in the particle. A particle distribution analysis reveals trends in the degree to which this process has occurred in particles at different times during the postprandial period. Differences in particle distributions based on the different ratios of polyunsaturated to saturated fats in the consumed meals are also easily discerned. Individual lipoprotein particles hydrolyzed in-vitro through addition of lipoprotein lipase (LpL) exhibit strikingly similar changes in their Raman spectra. These results demonstrate the feasibility of monitoring the dynamics of lipid metabolism of individual TGRL particles as they interact with LpL in the endothelial cell wall using Raman spectroscopy.

  2. Numerical and experimental analysis of vertical spray control patternators

    Directory of Open Access Journals (Sweden)

    F. Sarghini

    2013-09-01

    Full Text Available The experimental vertical spray control walls have the purpose of picking up the liquid delivered by trained sprayer for providing the liquid distribution profile in height. Theoretically this should correspond to the ideal profile, which consists in a uniform distribution on the vegetation. If the profile is different from the ideal, a parameter setup is required on the sprayer. Nonetheless, some problems are hidden in the aforementioned statements: i no wall measures exactly the distribution profile (i.e. the flow through the sections in the vertical plane, parallel to the direction of advancement of the sprayer. Compared to real profile, sensitive errors are introduced: the evaporation of the drops, the deviation of the air flows caused by the sensors panel themselves; by the possibility that the drops bounce on the wall panels, also due to the current of air that can push the liquid veil laterally or upwards, Moreover, everything varies depending on the geometry of the sensors, air velocity, air humidity; ii no one knows what exactly is the optimal distribution profile. It is often considered as optimal a profile that reflects the amount of leaf area subtended by each section absorber: however, it is evident that the path of the droplets changes according to the sprayer typology (eg. radial-flow or horizontal flows. In this work a combined numerical-experimental approach is adopted, in order to assess some of the aforementioned issues: numerical data obtained by using computational fluid dynamics models are compared and validated with experimental data, in order to assess the reliability of numerical simulations in configurations which are difficult to analyze using an experimental setup.

  3. [Experimental analysis of finishing lines in ceramometal restorations].

    Science.gov (United States)

    Gascón, F; Gil, J A; Fons, A; Badal, R

    1990-11-01

    The preparation is the first step of any tooth reconstruction. The biological integration of the protesis is depending on the marginal adaptation (finish line of the preparation), occlusal adaptation (occlusal reduction), longevity of the restoration (retention and luting) and esthetics. The effect the two finish line of the preparation is studied using experimental design. In porcelain-fused-to-metal the finish line of the preparation in chanfer is superior at the beveled shoulder, because proportioning better marginal adaptation.

  4. Experimental methods for the analysis of optimization algorithms

    CERN Document Server

    Bartz-Beielstein, Thomas; Paquete, Luis; Preuss, Mike

    2010-01-01

    In operations research and computer science it is common practice to evaluate the performance of optimization algorithms on the basis of computational results, and the experimental approach should follow accepted principles that guarantee the reliability and reproducibility of results. However, computational experiments differ from those in other sciences, and the last decade has seen considerable methodological research devoted to understanding the particular features of such experiments and assessing the related statistical methods. This book consists of methodological contributions on diffe

  5. Humidification tower for humid air gas turbine cycles: Experimental analysis

    International Nuclear Information System (INIS)

    Traverso, A.

    2010-01-01

    In the HAT (humid air turbine) cycle, the humidification of compressed air can be provided by a pressurised saturator (i.e. humidification tower or saturation tower), this solution being known to offer several attractive features. This work is focused on an experimental study of a pressurised humidification tower, with structured packing. After a description of the test rig employed to carry out the measuring campaign, the results relating to the thermodynamic process are presented and discussed. The experimental campaign was carried out over 162 working points, covering a relatively wide range of possible operating conditions. It is shown that the saturator behaviour, in terms of air outlet humidity and temperature, is primarily driven by, in decreasing order of relevance, the inlet water temperature, the inlet water over inlet dry air mass flow ratio and the inlet air temperature. The exit relative humidity is consistently over 100%, which may be explained partially by measurement accuracy and droplet entrainment, and partially by the non-ideal behaviour of air-steam mixtures close to saturation. Experimental results have been successfully correlated using a set of new non-dimensional groups: such a correlation is able to capture the air outlet temperature with a standard deviation σ = 2.8 K.

  6. Experimental analysis of humidification process by air passing through seawater

    International Nuclear Information System (INIS)

    El-Agouz, S.A.; Abugderah, M.

    2008-01-01

    An experimental investigation of humidification process by air passing through seawater is presented. The main objective of this work was to determine the humid air behaviour through single-stage of heating-humidifying processes. This experimental work studied the influence of the operating conditions such as the water temperature, the headwater difference, the air velocity and the inlet air temperature to evaporator chamber on the vapour content difference and humidification efficiency. Two cases of different inlet conditions of ambient and heated air cases are studied. The experimental results show that, the vapour content difference and the humidification efficiency of the system is strongly affected by the saline water temperature in the evaporator chamber, headwater difference and the air velocity. The inlet air temperature to evaporator chamber variation was found to have a small affect on the vapour content difference. The obtained maximum vapour content difference of the air was about 222 gr w /kg a at 75 deg. C for water and air. The obtained vapour content is high compared to that obtained in literature for single-stage and very similar for multi-stage

  7. Sensible Heat Transfer during Droplet Cooling: Experimental and Numerical Analysis

    Directory of Open Access Journals (Sweden)

    Emanuele Teodori

    2017-06-01

    Full Text Available This study presents the numerical reproduction of the entire surface temperature field resulting from a water droplet spreading on a heated surface, which is compared with experimental data. High-speed infrared thermography of the back side of the surface and high-speed images of the side view of the impinging droplet were used to infer on the solid surface temperature field and on droplet dynamics. Numerical reproduction of the phenomena was performed using OpenFOAM CFD toolbox. An enhanced volume of fluid (VOF model was further modified for this purpose. The proposed modifications include the coupling of temperature fields between the fluid and the solid regions, to account for transient heat conduction within the solid. The results evidence an extremely good agreement between the temporal evolution of the measured and simulated spreading factors of the considered droplet impacts. The numerical and experimental dimensionless surface temperature profiles within the solid surface and along the droplet radius, were also in good agreement. Most of the differences were within the experimental measurements uncertainty. The numerical results allowed relating the solid surface temperature profiles with the fluid flow. During spreading, liquid recirculation within the rim, leads to the appearance of different regions of heat transfer that can be correlated with the vorticity field within the droplet.

  8. Fission Product Experimental Program: Validation and Computational Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Leclaire, N.; Ivanova, T.; Letang, E. [Inst Radioprotect and Surete Nucl, F-92262 Fontenay Aux Roses (France); Girault, E. [CEA Valduc, Serv Rech Neutron and Critcite, 21 - Is-sur-Tille (France); Thro, J. F. [AREVA NC, F-78000 Versailles (France)

    2009-02-15

    From 1998 to 2004, a series of critical experiments referred to as the fission product (FP) experimental program was performed at the Commissariat a l'Energie Atomique Valduc research facility. The experiments were designed by Institut de Radioprotection et de Surete Nucleaire (IRSN) and funded by AREVA NC and IRSN within the French program supporting development of a technical basis for burnup credit validation. The experiments were performed with the following six key fission products encountered in solution either individually or as mixtures: {sup 103}Rh, {sup 133}Cs, {sup nat}Nd, {sup 149}Sm, {sup 152}Sm, and {sup 155}Gd. The program aimed at compensating for the lack of information on critical experiments involving FPs and at establishing a basis for FPs credit validation. One hundred forty-five critical experiments were performed, evaluated, and analyzed with the French CRISTAL criticality safety package and the American SCALE5. 1 code system employing different cross-section libraries. The aim of the paper is to show the experimental data potential to improve the ability to perform validation of full burnup credit calculation. The paper describes three Phases of the experimental program; the results of preliminary evaluation, the calculation, and the sensitivity/uncertainty study of the FP experiments used to validate the APOLLO2-MORET 4 route in the CRISTAL criticality package for burnup credit applications. (authors)

  9. Application of descriptive statistics in analysis of experimental data

    OpenAIRE

    Mirilović Milorad; Pejin Ivana

    2008-01-01

    Statistics today represent a group of scientific methods for the quantitative and qualitative investigation of variations in mass appearances. In fact, statistics present a group of methods that are used for the accumulation, analysis, presentation and interpretation of data necessary for reaching certain conclusions. Statistical analysis is divided into descriptive statistical analysis and inferential statistics. The values which represent the results of an experiment, and which are the subj...

  10. Automatic and objective oral cancer diagnosis by Raman spectroscopic detection of keratin with multivariate curve resolution analysis

    Science.gov (United States)

    Chen, Po-Hsiung; Shimada, Rintaro; Yabumoto, Sohshi; Okajima, Hajime; Ando, Masahiro; Chang, Chiou-Tzu; Lee, Li-Tzu; Wong, Yong-Kie; Chiou, Arthur; Hamaguchi, Hiro-O.

    2016-01-01

    We have developed an automatic and objective method for detecting human oral squamous cell carcinoma (OSCC) tissues with Raman microspectroscopy. We measure 196 independent Raman spectra from 196 different points of one oral tissue sample and globally analyze these spectra using a Multivariate Curve Resolution (MCR) analysis. Discrimination of OSCC tissues is automatically and objectively made by spectral matching comparison of the MCR decomposed Raman spectra and the standard Raman spectrum of keratin, a well-established molecular marker of OSCC. We use a total of 24 tissue samples, 10 OSCC and 10 normal tissues from the same 10 patients, 3 OSCC and 1 normal tissues from different patients. Following the newly developed protocol presented here, we have been able to detect OSCC tissues with 77 to 92% sensitivity (depending on how to define positivity) and 100% specificity. The present approach lends itself to a reliable clinical diagnosis of OSCC substantiated by the “molecular fingerprint” of keratin.

  11. Isolation and identification of phytoestrogens and flavonoids in an Ayurvedic proprietary medicine using chromatographic and Mass Spectroscopic analysis

    Institute of Scientific and Technical Information of China (English)

    Sulaiman CT; Arun A; Anandan EM; Sandhya CR; Indira Balachandran

    2015-01-01

    Objective: To develop analytical methods for the isolation and structural identification of poly phenols including phytoestrogens in Mensokot tablet, a herbal proprietary medicine. Methods:Isolation consisted of an ultrasound-assisted extraction, followed by acid hydrolysis and a final liquid-liquid extraction step in diethyl ether. Identification and structural characterisation was done by liquid chromatography coupled with Q-TOF-ESI-MS/MS analysis. Results:Phytoestrogens such as Coumestrol, Genistein and Glycitein have been identified in Mensokot tablet along with several other flavonoids. Conclusion: In the present research, a rapid HPLC-MS/MS method has been developed for the identification of phytoestrogens and other flavonoids from an Ayurvedic proprietary medicine. Phytoestrogens are considered to play an important role in the prevention of cancers, heart disease, menopausal symptoms and osteoporosis.

  12. Mass spectroscopic measurements in the plasma edge of the W7-AS stellarator and their statistical analysis

    International Nuclear Information System (INIS)

    Zebisch, P.; Grigull, P.; Dose, V.; Taglauer, E.

    1997-01-01

    During the W7-AS operation period in autumn 1995 sniffer probe measurements were made for more than 800 discharges. The H/D ratio during deuterium discharges was determined showing HD and H 2 desorption from the walls even after fresh boronization. For these discharges the loading of the walls with deuterium could be observed. In the higher mass range the development of large amounts of hydrocarbons was observed at the beginning of the discharges with neutral beam injection. To evaluate the large amount of data recorded here (order of 10000 mass spectra), appropriate mathematical methods are required. It is shown that group analysis can be applied to distinguish certain sets of discharges and to derive useful mean values. (orig.)

  13. SOPHIE velocimetry of Kepler transit candidates: a joint photometric, spectroscopic and dynamical analysis of the Kepler-117 system

    Directory of Open Access Journals (Sweden)

    Bruno G.

    2015-01-01

    Full Text Available We present the analysis of the multi-planetary system Kepler-117, which is part of our program of observations of Kepler planets. This system is composed of a ~ 30 MEarth planet in a ~ 19 days orbit and a ~ 2 MJ planet orbiting in ~ 51 days. Both the orbits have low eccentricity. The planets are not close to an exact low-order mean motion resonance, but exhibit significant transit timing variations (TTVs nevertheless. We perform a combined Markov Chain Monte Carlo fit on all the available data: the Kepler photometry, the TTVs, the radial velocities we obtained with SOPHIE/OHP and the stellar parameters. The prime result is that the modelling of the TTVs allows to increase the precision on the system parameters which are not constrained by the radial velocities alone.

  14. The NuSTAR  Extragalactic Surveys: X-Ray Spectroscopic Analysis of the Bright Hard-band Selected Sample

    Science.gov (United States)

    Zappacosta, L.; Comastri, A.; Civano, F.; Puccetti, S.; Fiore, F.; Aird, J.; Del Moro, A.; Lansbury, G. B.; Lanzuisi, G.; Goulding, A.; Mullaney, J. R.; Stern, D.; Ajello, M.; Alexander, D. M.; Ballantyne, D. R.; Bauer, F. E.; Brandt, W. N.; Chen, C.-T. J.; Farrah, D.; Harrison, F. A.; Gandhi, P.; Lanz, L.; Masini, A.; Marchesi, S.; Ricci, C.; Treister, E.

    2018-02-01

    We discuss the spectral analysis of a sample of 63 active galactic nuclei (AGN) detected above a limiting flux of S(8{--}24 {keV})=7× {10}-14 {erg} {{{s}}}-1 {{cm}}-2 in the multi-tiered NuSTAR extragalactic survey program. The sources span a redshift range z=0{--}2.1 (median =0.58). The spectral analysis is performed over the broad 0.5–24 keV energy range, combining NuSTAR with Chandra and/or XMM-Newton data and employing empirical and physically motivated models. This constitutes the largest sample of AGN selected at > 10 {keV} to be homogeneously spectrally analyzed at these flux levels. We study the distribution of spectral parameters such as photon index, column density ({N}{{H}}), reflection parameter ({\\boldsymbol{R}}), and 10–40 keV luminosity ({L}{{X}}). Heavily obscured ({log}[{N}{{H}}/{{cm}}-2]≥slant 23) and Compton-thick (CT; {log}[{N}{{H}}/{{cm}}-2]≥slant 24) AGN constitute ∼25% (15–17 sources) and ∼2–3% (1–2 sources) of the sample, respectively. The observed {N}{{H}} distribution agrees fairly well with predictions of cosmic X-ray background population-synthesis models (CXBPSM). We estimate the intrinsic fraction of AGN as a function of {N}{{H}}, accounting for the bias against obscured AGN in a flux-selected sample. The fraction of CT AGN relative to {log}[{N}{{H}}/{{cm}}-2]=20{--}24 AGN is poorly constrained, formally in the range 2–56% (90% upper limit of 66%). We derived a fraction (f abs) of obscured AGN ({log}[{N}{{H}}/{{cm}}-2]=22{--}24) as a function of {L}{{X}} in agreement with CXBPSM and previous zvalues.

  15. Application of spectroscopic techniques of analysis for the determination of trace elements concentrations in some sudanese food items

    International Nuclear Information System (INIS)

    Ahmed, A. N.; Ali, A.H.; Eltayeb, M. A.; Ahmed, M.M.O

    2004-01-01

    The objectives of this study were to determine the levels of the mineral nutrients, especially of trace elements, in some food items commonly consumed in sudan and to compare the results of this work with local and inter nation data. to achieve these objectives.Food samples were collected from different localities in sudan, and the samples were prepared for analysis using dry ashing and wet digestion. Atomic absorption spectroscopy (Aas), X-ray florescence spectroscopy (XRF), flame photometry and colorimetry were used for the determination of the concentrations of elements in the samples. Samples were ashed using muffle furnace at temperature 55 degree C. The quality of the data was verified by the analysis of standard reference materials TDD-Id and hay-9. The levels of the elemental contents (Br,Ca,Co,Cu,Fe,Mg,Mn,P,Pb,Na,Rb,Sr, and Zn) were determined in legumes, cereals, oil seeds, flour and cereal products, vegetables, fruits, milk and milk products, egg, meats and fish, and oils and fats. The sudanese food items analyzed were found to contain considerable ranges of nutrients as follows:-concentration levels for some of these elements Ca, Cu and Fe show values which were higher in fruits (4709,21, and 633 ppm, respectively), and lower in oils and fat s (25, 2, and 11 ppm, respectively). Pb and Mn were higher in flour and cereals products (4 and 34 ppm, respectively) and lower in fruits (1 ppm) and meats and fish (1 ppm and 4 ppm, respectively ). Na and Zn were higher in flour and cereals products and legumes (4970 and 39 ppm, respectively). The values obtained agree, in general, with data available from other countries. Variations were observed among certain varieties of food. (Author)

  16. Component Analysis and Identification of Black Tahitian Cultured Pearls From the Oyster Pinctada margaritifera Using Spectroscopic Techniques

    Science.gov (United States)

    Shi, L.; Wang, Y.; Liu, X.; Mao, J.

    2018-03-01

    Raman spectroscopy, ultraviolet, visible, and near infrared (UV-Vis-NIR) reflectance spectroscopy, and X-ray fluorescence (XRF) spectroscopy were used to characterize black Tahitian cultured pearls and imitations of these saltwater cultured pearls produced by γ-irradiation, and by coloring of cultured pearls with silver nitrate or organic dyes. Raman spectra indicated that aragonite was the major constituent of these four types of pearl. Using Raman spectroscopy at an excitation wavelength of 514 nm, black Tahitian cultured pearls exhibited characteristic 1100-1700 cm-1 bands. These bands were attributed to various organic components, including conchiolin and other black biological pigments. The peaks shown by saltwater cultured pearls colored with organic dyes varied with the type of dye used. Tahitian cultured and organic-dye-treated saltwater cultured pearls were easily identified by Raman spectroscopy. UV-Vis-NIR reflectance spectra showed bands at 408, 497, and 700 nm derived from porphyrin pigment and other black pigments. The spectra of dye-treated black saltwater pearls showed absorption peaks at 216, 261, 300, and 578 nm. The 261-nm absorption band disappeared from the spectra of γ-irradiated saltwater cultured pearls. This suggests the degradation of conchiolin in the γ-irradiated saltwater cultured pearls. XRF analysis revealed the presence of Ag on the surface of silver nitrate-dyed saltwater cultured pearls.

  17. X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of polycyclic aromatic hydrocarbons: Fluoranthene and acenaphthene

    Directory of Open Access Journals (Sweden)

    Śmiszek-Lindert Wioleta

    2015-01-01

    Full Text Available The X-ray structure, theoretical calculation, Hirshfeld surfaces analysis, IR and Raman spectra of fluoranthene and acenaphthene were reported. Acenaphthene crystallizes in the orthorhombic crystal system and space group P21ma, with crystal parameters a = 7.2053 (9 Å, b = 13.9800 (15 Å, c = 8.2638 (8 Å, Z = 4 and V = 832.41 (16 Å3. In turn, the grown crystals of fluoranthene are in monoclinic system with space group P21/n. The unit cell parameters are a = 18.3490 (2 Å, b = 6.2273 (5 Å, c = 19.8610 (2 Å, β = 109.787 (13°, Z = 8 and unit cell volume is 2135.50 (4 Å3. Theoretical calculations of the title compounds isolated molecule have been carried out using DFT at the B3LYP level. The intermolecular interactions in the crystal structure, for both the title PAHs, were analyzed using Hirshfeld surfaces computational method.

  18. Identification of the man-made barium copper silicate pigments among some ancient Chinese artifacts through spectroscopic analysis.

    Science.gov (United States)

    Li, Q H; Yang, J C; Li, L; Dong, J Q; Zhao, H X; Liu, S

    2015-03-05

    This article describes the complementary application of non-invasive micro-Raman spectroscopy and energy dispersive X-ray fluorescence spectrometry to the characterization of some ancient Chinese silicate artifacts. A total of 28 samples dated from fourth century BC to third century AD were analyzed. The results of chemical analysis showed that the vitreous PbO-BaO-SiO2 material was used to sinter these silicate artifacts. The barium copper silicate pigments including BaCuSi4O10, BaCuSi2O6 and BaCu2Si2O7 were widely identified from colorful areas of the samples by Raman spectroscopy. In addition, other crystalline phases such as Fe2O3, BaSi2O5, BaSO4, PbCO3 and quartz were also identified. The present study provides very valuable information to trace the technical evolution of man-made barium copper silicate pigments and their close relationship with the making of ancient PbO-BaO-SiO2 glaze and glass. Copyright © 2014 Elsevier B.V. All rights reserved.

  19. Experimental analysis of a paraffin-based cold storage tank

    OpenAIRE

    Barbara Torregrosa-Jaime; López-Navarro, Alejandro; Corberán, José M.; Esteban-Matías, J. C.; Klinkner, L.; Payá-Herrero, Jorge

    2013-01-01

    [EN] The aim of this study is to characterize a paraffin-based cold storage tank. Novel experimental results are presented for this system which combines a significant amount of paraffin (1450 kg) immersed around 18 spiral-shaped coils disposed in counter-current flow. The paraffin has a phase-change temperature in the range 4 8 °C as measured by a 3-layer calorimeter. Different tests have been carried out with a constant mass flow rate and supply temperature. Around 31% of the paraffin has h...

  20. Floor Heating with Displacement Ventilation: An Experimental and Numerical Analysis

    DEFF Research Database (Denmark)

    Causone, Francesco; Olesen, Bjarne W.; Corgnati, S.P.

    2010-01-01

    The effect of floor heating combined with displacement ventilation (DV) on thermal indoor environments and indoor air quality (IAQ) was studied by means of CFD. The numerical model was validated with experimental data. A typical office room was simulated, and one of the occupants was considered...... to simulate different kinds of contaminant sources, under the same boundary conditions. It was found that DV does not guarantee a better IAQ than full mixing when contaminant sources are not linked to heat sources, even when floor heating is used. Contaminants produced by powerful heat sources require high...

  1. Theoretical and experimental analysis of fast reactor fuel performance

    International Nuclear Information System (INIS)

    Kummerer, K.R.; Freund, D.; Steiner, H.

    1982-09-01

    In order to predict behavior, performance, and capability of prototypic fuel pins a standard operational scheme for the SNR-300 fast breeder reactor is established considering besides normal operation unscheduled power changes and shutdowns. The behavior during the whole lifetime is calculated using the updated SATURN codes and - for special conditions as power transients and skewed fuel rod power - the new TRANSIENT and TEXDIF codes. The results of these calculations are compared to experimental findings. It is demonstrated that the level of modeling and the knowledge of material properties under irradiation are sufficient for a quantitative description of the fuel pin performance under the above mentioned conditions. (orig.) [de

  2. Compensation schemes, liquidity provision, and asset prices: An experimental analysis

    OpenAIRE

    Baghestanian, Sascha; Gortner, Paul; Massenot, Baptiste

    2015-01-01

    In an experimental setting in which investors can entrust their money to traders, we investigate how compensation schemes affect liquidity provision and asset prices. Investors face a trade-off between risk and return. At the benefit of a potentially higher return, they can entrust their money to a trader. However this investment is risky, as the trader might not be trustworthy. Alternatively, they can opt for a safe but low return. We study how subjects solve this trade-off when traders are ...

  3. Binding affinities of Schiff base Fe(II) complex with BSA and calf-thymus DNA: Spectroscopic investigations and molecular docking analysis

    Science.gov (United States)

    Rudra, Suparna; Dasmandal, Somnath; Patra, Chiranjit; Kundu, Arjama; Mahapatra, Ambikesh

    2016-09-01

    The binding interaction of a synthesized Schiff base Fe(II) complex with biological macromolecules viz., bovine serum albumin (BSA) and calf thymus(ct)-DNA have been investigated using different spectroscopic techniques coupled with viscosity measurements at physiological pH and 298 K. Regular amendments in emission intensities of BSA upon the action of the complex indicate significant interaction between them, and the binding interaction have been characterized by Stern Volmer plots and thermodynamic binding parameters. On the basis of this quenching technique one binding site with binding constant (Kb = (7.6 ± 0.21) × 105) between complex and protein have been obtained at 298 K. Time-resolved fluorescence studies have also been encountered to understand the mechanism of quenching induced by the complex. Binding affinities of the complex to the fluorophores of BSA namely tryptophan (Trp) and tyrosine (Tyr) have been judged by synchronous fluorescence studies. Secondary structural changes of BSA rooted by the complex has been revealed by CD spectra. On the other hand, hypochromicity of absorption spectra of the complex with the addition of ct-DNA and the gradual reduction in emission intensities of ethidium bromide bound ct-DNA in presence of the complex indicate noticeable interaction between ct-DNA and the complex with the binding constant (4.2 ± 0.11) × 106 M- 1. Life-time measurements have been studied to determine the relative amplitude of binding of the complex to ct-DNA base pairs. Mode of binding interaction of the complex with ct-DNA has been deciphered by viscosity measurements. CD spectra have also been used to understand the changes in ct-DNA structure upon binding with the metal complex. Density functional theory (DFT) and molecular docking analysis have been employed in highlighting the interactive phenomenon and binding location of the complex with the macromolecules.

  4. Synthesis, spectroscopic analysis and electrochemical performance of modified β-nickel hydroxide electrode with CuO

    Directory of Open Access Journals (Sweden)

    B. Shruthi

    2017-03-01

    Full Text Available In the present work, a modified β-nickel hydroxide (β-Ni(OH2 electrode material with CuO has been prepared using a co-precipitation method. The structure and property of the modified β-Ni(OH2 with CuO were characterized by X-ray diffraction (XRD, Fourier Transform infra-red (FT-IR, Raman and thermal gravimetric-differential thermal analysis (TG-DTA techniques. The results of the FT-IR spectroscopy and TG-DTA indicate that the modified β-Ni(OH2 electrode materials contain intercalated water molecules and anions. A pasted–type electrode was prepared using nickel hydroxide powder as the main active material on a nickel sheet as a current collector. Cyclic voltammetry (CV and Electrochemical impedance spectroscopy (EIS studies were undertaken to assess the electrochemical behavior of pure β-Ni(OH2 and modified β-Ni(OH2 electrode with CuO in a 6 M KOH electrolyte. The addition of CuO into β-nickel hydroxide was found to enhance the reversibility of the electrode reaction and also increase the separation of the oxidation current peak of the active material from the oxygen evolution current. The modified nickel hydroxide with CuO was also found to exhibit a higher proton diffusion coefficient and a lower charge transfer resistance. These findings suggest that the modified β-Ni(OH2 with CuO possesses an enhanced electrochemical response and thus can be recognized as a promising candidate for battery electrode applications.

  5. Fourier transform-infrared spectroscopic methods for microbial ecology: analysis of bacteria, bacteria-polymer mixtures and biofilms

    Science.gov (United States)

    Nichols, P. D.; Henson, J. M.; Guckert, J. B.; Nivens, D. E.; White, D. C.

    1985-01-01

    Fourier transform-infrared (FT-IR) spectroscopy has been used to rapidly and nondestructively analyze bacteria, bacteria-polymer mixtures, digester samples and microbial biofilms. Diffuse reflectance FT-IR (DRIFT) analysis of freeze-dried, powdered samples offered a means of obtaining structural information. The bacteria examined were divided into two groups. The first group was characterized by a dominant amide I band and the second group of organisms displayed an additional strong carbonyl stretch at approximately 1740 cm-1. The differences illustrated by the subtraction spectra obtained for microbes of the two groups suggest that FT-IR spectroscopy can be utilized to recognize differences in microbial community structure. Calculation of specific band ratios has enabled the composition of bacteria and extracellular or intracellular storage product polymer mixtures to be determined for bacteria-gum arabic (amide I/carbohydrate C-O approximately 1150 cm-1) and bacteria-poly-beta-hydroxybutyrate (amide I/carbonyl approximately 1740 cm-1). The key band ratios correlate with the compositions of the material and provide useful information for the application of FT-IR spectroscopy to environmental biofilm samples and for distinguishing bacteria grown under differing nutrient conditions. DRIFT spectra have been obtained for biofilms produced by Vibrio natriegens on stainless steel disks. Between 48 and 144 h, an increase in bands at approximately 1440 and 1090 cm-1 was seen in FT-IR spectra of the V. natriegens biofilm. DRIFT spectra of mixed culture effluents of anaerobic digesters show differences induced by shifts in input feedstocks. The use of flow-through attenuated total reflectance has permitted in situ real-time changes in biofilm formation to be monitored and provides a powerful tool for understanding the interactions within adherent microbial consortia.

  6. Impedance spectroscopic and dielectric analysis of Ba0.7Sr0.3TiO3 thin films

    International Nuclear Information System (INIS)

    Rouahi, A.; Kahouli, A.; Sylvestre, A.; Defaÿ, E.; Yangui, B.

    2012-01-01

    Highlights: ► The material exhibits the contribution of both grain and grain boundaries in the electric response of Ba 0.7 Sr 0.3 TiO 3 . ► The plot of normalized complex dielectric modulus and impedance as a function of frequency exhibits both short and long-range conduction in the film. ► The frequency dependence of ac conductivity exhibits a polaron hopping mechanism with activation energy of 0.38 eV. ► The complex dielectric modulus analysis confirmed the presence of a non-Debye type of conductivity relaxation deduced from the KWW function. - Abstract: Polycrystalline Ba 0.7 Sr 0.3 TiO 3 thin film with Pt/BST/Pt/TiO 2 /SiO 2 structure was prepared by ion beam sputtering. The film was post annealed at 700 °C. The dielectric and electric modulus properties were studied by impedance spectroscopy over a wide frequency range [0.1–10 5 Hz] at different temperatures [175–350 °C]. The Nyquist plots (Z″ vs . Z′) show the contribution of both grain and grain boundaries at higher temperature on the electric response of BST thin films. Moreover, the resistance of grains decreases with the rise in temperature and the material exhibits a negative temperature coefficient of resistance. The electric modulus plot indicates the non-Debye type of dielectric relaxation. The values of the activation energy computed from both plots of Z″ and M″ are 0.86 eV and 0.81 eV respectively, which reveals that the species responsible for conduction are the same. The scaling behavior of M ″ /M ″ max shows the temperature independent nature of relaxation time. The plot of normalized complex dielectric modulus and impedance as a function of frequency exhibits both short and long-range conduction in the film.

  7. THE DUSTY NOVA V1065 CENTAURI (NOVA CEN 2007): A SPECTROSCOPIC ANALYSIS OF ABUNDANCES AND DUST PROPERTIES

    International Nuclear Information System (INIS)

    Helton, L. Andrew; Woodward, Charles E.; Gehrz, Robert D.; Walter, Frederick M.; Vanlandingham, Karen; Schwarz, Greg J.; Evans, Aneurin; Ness, Jan-Uwe; Geballe, Thomas R.; Greenhouse, Matthew; Krautter, Joachim; Liller, William; Lynch, David K.; Rudy, Richard J.; Shore, Steven N.; Starrfield, Sumner; Truran, Jim

    2010-01-01

    We examine the ejecta evolution of the classical nova V1065 Centauri, constructing a detailed picture of the system based on spectrophotometric observations obtained from 9 to approximately 900 days post-outburst with extensive coverage from optical to mid-infrared wavelengths. We estimate a reddening toward the system of E(B-V) = 0.5 ± 0.1, based upon the B - V color and analysis of the Balmer decrement, and derive a distance estimate of 8.7 +2.8 -2.1 kpc. The optical spectral evolution is classified as P o fe N ne A o according to the CTIO Nova Classification system of Williams et al. Photoionization modeling yields absolute abundance values by number, relative to solar of He/H = 1.6 ± 0.3, N/H = 144 ± 34, O/H = 58 ± 18, and Ne/H = 316 ± 58 for the ejecta. We derive an ejected gas mass of M g = (1.6 ± 0.2) x 10 -4 M sun . The infrared excess at late epochs in the evolution of the nova arises from dust condensed in the ejecta composed primarily of silicate grains. We estimate a total dust mass, M d , of order (0.2-3.7) x 10 -7 M sun , inferred from modeling the spectral energy distribution observed with the Spitzer IRS and Gemini-South GNIRS spectrometers. Based on the speed class, neon abundance, and the predominance of silicate dust, we classify V1065 Cen as an ONe-type classical nova.

  8. In situ characterization and analysis of Salmonella biofilm formation under meat processing environments using a combined microscopic and spectroscopic approach.

    Science.gov (United States)

    Wang, Huhu; Ding, Shijie; Wang, Guangyu; Xu, Xinglian; Zhou, Guanghong

    2013-11-01

    Salmonella biofilm on food-contact surfaces present on food processing facilities may serve as a source of cross-contamination. In our work, biofilm formation by multi-strains of meat-borne Salmonella incubated at 20 °C, as well as the composition and distribution of extracellular polymeric substances (EPS), were investigated in situ by combining confocal laser scanning microscopy (CLSM), scanning electron microscope (SEM), attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) and Raman spectroscopy. A standard laboratory culture medium (tryptic soy broth, TSB) was used and compared with an actual meat substrate (meat thawing-loss broth, MTLB). The results indicated that Salmonella grown in both media were able to form biofilms on stainless steel surfaces via building a three-dimensional structure with multilayers of cells. Although the number of biofilm cells grown in MTLB was less than that in TSB, the cell numbers in MTLB was adequate to form a steady and mature biofilm. Salmonella grown in MTLB showed "cloud-shaped" morphology in the mature biofilm, whereas when grown in TSB appeared "reticular-shaped". The ATR-FTIR and Raman analysis revealed a completely different chemical composition between biofilms and the corresponding planktonic cells, and some important differences in biofilms grown in MTLB and in TSB. Importantly, our findings suggested that the progress towards a mature Salmonella biofilm on stainless steel surfaces may be associated with the production of the EPS matrix, mainly consisting of polysaccharides and proteins, which may serve as useful markers of biofilm formation. Our work indicated that a combination of these non-destructive techniques provided new insights into the formation of Salmonella biofilm matrix. © 2013.

  9. Experimental and numerical analysis of the drainage of aluminium foams

    International Nuclear Information System (INIS)

    Brunke, O; Hamann, A; Cox, S J; Odenbach, S

    2005-01-01

    Drainage is one of the driving forces for the temporal instability of molten metal foams. For usual aqueous foams this phenomenon is well examined and understood on both the experimental and the theoretical side. The situation is different for metallic foams. Due to their opaque nature, the observation of drainage is only possible by either measuring the density distribution of solidified samples ex situ or by x-ray or neutron radioscopy. Up to now there exists just one theoretical study describing the drainage behaviour of metallic foams incorporating the drainage equation, the temperature dependence of the viscosity and thermal transport. This paper will present results on the drainage behaviour of aluminium foams grown by a powder-metallurgical production route. For this purpose an experiment which allows the observation of drainage in cylindrical metal foam columns has been developed. Experimental density profiles after different drainage times are measured ex situ and compared to numerical results of the standard drainage equation for aqueous foams. This first comparison between the density redistribution of metallic aluminium foams and numerical solutions shows that the standard drainage equation can be used to explain the drainage behaviour of metallic foams

  10. Experimental Investigation and Analysis of an Annular Pogo Accumulator

    Science.gov (United States)

    Peugeot, John; Schwarz, Jordan; Yang, H. Q.; Zoladz, Tom

    2011-01-01

    An experimental investigation was conducted on a scaled annular pogo accumulator for the Ares I Upper Stage. The test article was representative of the LO2 feedline and preliminary accumulator design, and included multiple designs of a perforated ring connecting the accumulator to the core feedline flow. The system was pulse tested in water over a range of pulse frequency and flow rates. Time dependent measurements of pressure at various locations in the test article were used to extract system compliance, inertance, and resistance. Preliminary results indicated a significant deviation from standard orifice flow theory and suggest a strong dependence on feedline average velocity. In addition, several CFD analyses were conducted to investigate the details of the time variant flow field. Both two-dimensional and three-dimensional simulations were performed with time varying boundary conditions used to represent system pulsing. The CFD results compared well with the sub-scale results and demonstrated the influence of feedline average velocity on the flow into and out of the accumulator. This paper presents updated results of the investigation including a parametric design space for determining resistance characteristics. Using the updated experimental results a new scaling relationship has been defined for shear flow over a cavity. A comparison of sub-scale and full scale CFD simulations provided early verification of the scaling of the fluid flowfield and resistance characteristics.

  11. Tortoiseshell or Polymer? Spectroscopic Analysis to Redefine a Purported Tortoiseshell Box with Gold Decorations as a Plastic Box with Brass.

    Science.gov (United States)

    Pereira, António; Caldeira, Ana Teresa; Maduro, Belmira; Vandenabeele, Peter; Candeias, António

    2016-01-01

    The study and preservation of museum collections requires complete knowledge and understanding of constituent materials that can be natural, synthetic, or semi-synthetic polymers. In former times, objects were incorporated in museum collections and classified solely by their appearance. New studies, prompted by severe degradation processes or conservation-restoration actions, help shed light on the materiality of objects that can contradict the original information or assumptions. The selected case study presented here is of a box dating from the beginning of the 20th century that belongs to the Portuguese National Ancient Art Museum. Museum curators classified it as a tortoiseshell box decorated with gold applications solely on the basis of visual inspection and the information provided by the donor. This box has visible signs of degradation with white veils, initially assumed to be the result of biological degradation of a proteinaceous matrix. This paper presents the methodological rationale behind this study and proposes a totally non-invasive methodology for the identification of polymeric materials in museum artifacts. The analysis of surface leachates using (1)H and (13)C nuclear magnetic resonance (NMR) complemented by in situ attenuated total reflection infrared spectroscopy (ATR FT-IR) allowed for full characterization of the object s substratum. The NMR technique unequivocally identified a great number of additives and ATR FT-IR provided information about the polymer structure and while also confirming the presence of additives. The pressure applied during ATR FT-IR spectroscopy did not cause any physical change in the structure of the material at the level of the surface (e.g., color, texture, brightness, etc.). In this study, variable pressure scanning electron microscopy (VP-SEM-EDS) was also used to obtain the elemental composition of the metallic decorations. Additionally, microbiologic and enzymatic assays were performed in order to identify the

  12. A Short Guide to Experimental Design and Analysis for Engineers

    Science.gov (United States)

    2014-04-01

    2011) Statistical Analysis: Microsoft Excel 2010. Indianapolis, Que Publishing Coakes, S. J. and Ong, C. (2011) SPSS : Analysis without Anguish ...of 0. UNCLASSIFIED DSTO-TN-1291 UNCLASSIFIED 24 Figure 6: Box and whisker plot of the batch data produced with SPSS . A closer look at Figure...Smirnov and Shapiro-Wilk statistics is used to confirm this requirement (Coakes and Ong, 2011). Employing SPSS produces significance values of 0.2

  13. Autoradiographic analysis of iodoamphetamine redistribution in experimental brain ischemia

    International Nuclear Information System (INIS)

    Matsuda, H.; Tsuji, S.; Oba, H.; Shiba, K.; Terada, H.; Kinuya, K.; Mori, H.; Sumiya, H.; Hisada, K.

    1990-01-01

    The pathophysiologic significance of iodoamphetamine (IMP) redistribution was analyzed using a double radionuclide autoradiography technique in experimental brain ischemia in the rat. Within 4 hr after unilateral arterial occlusion, IMP almost completely redistributed at 150 min postinjection in the affected areas. At 2 min postinjection, both a remarkable decrease of IMP accumulation and histopathologic change of diminished staining were observed in these areas. The redistribution amplitude was higher in the affected hemisphere, especially in the regions surrounding the ischemic core than in the unaffected hemisphere. These findings were consistent with computer simulation studies of the time course of brain activity based on the standard diffusible tracer model. The results suggest that IMP redistribution in the ischemic area is due to differences of the temporal changes of the brain activity between the unaffected and affected areas and that it is a physical phenomenon (only flow related) rather than a biologic one

  14. Numerical and experimental analysis of a solid desiccant wheel

    Directory of Open Access Journals (Sweden)

    Koronaki Irene P.

    2016-01-01

    Full Text Available The rotary desiccant dehumidifier is an important component which can be used in air conditioning systems in order to reduce the electrical energy consumption and introduce renewable energy sources. In this study a one dimensional gas side resistance model is presented for predicting the performance of the desiccant wheel. Measurements from two real sorption wheels are used in order to validate the model. One wheel uses silica gel as desiccant material and the other lithium chloride. The simulation results are in good agreement with the experimental data. The model is used to compare the counter flow with the co-current wheel arrangements and to explain why the counter flow one is more efficient for air dehumidification.

  15. Experimental analysis of nonlinear oscillations in the undergraduate physics laboratory

    International Nuclear Information System (INIS)

    Moreno, R; Page, A; Riera, J; Hueso, J L

    2014-01-01

    In this paper, we present a simple experiment to introduce the nonlinear behaviour of oscillating systems in the undergraduate physics laboratory. The transverse oscillations of a spring allow reproduction of three totally different scenarios: linear oscillations, nonlinear oscillations reducible to linear for small displacements, and intrinsically nonlinear oscillations. The chosen approach consists of measuring the displacements using video photogrammetry and computing the velocities and the accelerations by means of a numerical differentiation algorithm. In this way, one can directly check the differential equation of the motion without having to integrate it, or perform an experimental study of the potential energy in each of the analysed scenarios. This experiment allows first year students to reflect on the consequences and the limits of the linearity assumption for small displacements that is so often made in technical studies. (paper)

  16. Experimental vibration level analysis of a Francis turbine

    International Nuclear Information System (INIS)

    Bucur, D M; Dunca, G; Calinoiu, C

    2012-01-01

    In this study the vibration level of a Francis turbine is investigated by experimental work in site. Measurements are carried out for different power output values, in order to highlight the influence of the operation regimes on the turbine behavior. The study focuses on the turbine shaft to identify the mechanical vibration sources and on the draft tube in order to identify the hydraulic vibration sources. Analyzing the vibration results, recommendations regarding the operation of the turbine, at partial load close to minimum values, in the middle of the operating domain or close to maximum values of electric power, can be made in order to keep relatively low levels of vibration. Finally, conclusions are drawn in order to present the real sources of the vibrations.

  17. Experimental analysis of green roof substrate detention characteristics.

    Science.gov (United States)

    Yio, Marcus H N; Stovin, Virginia; Werdin, Jörg; Vesuviano, Gianni

    2013-01-01

    Green roofs may make an important contribution to urban stormwater management. Rainfall-runoff models are required to evaluate green roof responses to specific rainfall inputs. The roof's hydrological response is a function of its configuration, with the substrate - or growing media - providing both retention and detention of rainfall. The objective of the research described here is to quantify the detention effects due to green roof substrates, and to propose a suitable hydrological modelling approach. Laboratory results from experimental detention tests on green roof substrates are presented. It is shown that detention increases with substrate depth and as a result of increasing substrate organic content. Model structures based on reservoir routing are evaluated, and it is found that a one-parameter reservoir routing model coupled with a parameter that describes the delay to start of runoff best fits the observed data. Preliminary findings support the hypothesis that the reservoir routing parameter values can be defined from the substrate's physical characteristics.

  18. A numerical analysis of the British Experimental Rotor Program blade

    Science.gov (United States)

    Duque, Earl P. N.

    1989-01-01

    Two Computational Fluid Dynamic codes which solve the compressible full-potential and the Reynolds-Averaged Thin-Layer Navier-Stokes equations were used to analyze the nonrotating aerodynamic characteristics of the British Experimental Rotor Program (BERP) helicopter blade at three flow regimes: low angle of attack, high angle of attack and transonic. Excellent agreement was found between the numerical results and experiment. In the low angle of attack regime, the BERP had less induced drag than a comparable aspect ratio rectangular planform wing. At high angle of attack, the blade attained high-lift by maintaining attached flow at the outermost spanwise locations. In the transonic regime, the BERP design reduces the shock strength at the outer spanwise locations which affects wave drag and shock-induced separation. Overall, the BERP blade exhibited many favorable aerodynamic characteristics in comparison to conventional helicopter rotor blades.

  19. Experimental damage analysis of steels after exploitation loading

    Directory of Open Access Journals (Sweden)

    B. Augustyniak

    2010-06-01

    Full Text Available Development of creep damage at elevated temperatures and structural degradation due to plastic deformation at room temperature were assessed using destructive and non-destructive methods in steels commonly applied in power plants (40HNMA, 13HMF and P91. As destructive methods the standard tension tests were carried out after every kind of prestraining. Subsequently, an evolution of the selected tension parameters was taken into account for damage identification. In order to assess a damage development during the creep and plastic deformation the tests for the steels were interrupted for a range of the selected strain magnitudes. The ultrasonic and magnetic techniques were used as the non-destructive methods for damage evaluation. The experimental programme also contained microscopic observations.

  20. An experimental approach to free vibration analysis of smart composite beam

    Science.gov (United States)

    Yashavantha Kumar, G. A.; Sathish Kumar, K. M.

    2018-02-01

    Experimental vibration analysis is a main concern of this study. In designing any structural component the important parameter that has to be considered is vibration. The present work involves the experimental investigation of free vibration analysis of a smart beam. Smart beam consists of glass/epoxy composite as a main substrate and two PZT patches. The PZT patches are glued above and below the main beam. By experimentation the natural frequencies and mode shapes are obtained for both with and without PZT patches of a beam. Finally through experimentation the response of the smart beam is recorded.

  1. Experimental transport analysis code system in JT-60

    International Nuclear Information System (INIS)

    Hirayama, Toshio; Shimizu, Katsuhiro; Tani, Keiji; Shirai, Hiroshi; Kikuchi, Mitsuru

    1988-03-01

    Transport analysis codes have been developed in order to study confinement properties related to particle and energy balance in ohmically and neutral beam heated plasmas of JT-60. The analysis procedure is divided into three steps as follows: 1) LOOK ; The shape of the plasma boundary is identified with a fast boundary identification code of FBI by using magnetic data, and flux surfaces are calculated with a MHD equilibrium code of SELENE. The diagnostic data are mapped to flux surfaces for neutral beam heating calculation and/or for radial transport analysis. 2) OFMC ; On the basis of transformed data, an orbit following Monte Carlo code of OFMC calculates both profiles of power deposition and particle source of neutral beam injected into a plasma. 3) SCOOP ; In the last stage, a one dimensional transport code of SCOOP solves particle and energy balance for electron and ion, in order to evaluate transport coefficients as well as global parameters such as energy confinement time and the stored energy. The analysis results are provided to a data bank of DARTS that is used to find an overview of important consideration on confinement with a regression analysis code of RAC. (author)

  2. Theoretical and Experimental Analysis of Fast Neutron Spectra

    Energy Technology Data Exchange (ETDEWEB)

    Van Dam, H.; Kleijn, H. R. [Reactor Instituut, Delft (Netherlands)

    1968-04-15

    The reactor physics division of the Inter-Academic Reactor Institute at Delft is concentrating its efforts in the field of fast reactor physics on problems of a more fundamental nature. The object of the programme is to determine experimentally a number of microscopic reactor physics parameters such as conversion potentials, fission ratios and Doppler coefficients for simple geometries and material compositions. Because of the extreme importance of knowledge of the neutron spectrum for the interpretation of the results, attention has initially been concentrated on both the measurement and the calculation of fast neutron spectra. The transport of neutrons in absorbing and non-absorbing heavy atom materials is studied by solving the Boltzmann equation. Both isotropic and anisotropic scattering are considered. Anisotropic scattering is treated by the P{sub n}-approximation, while flux-anisotropy is handled with the S{sub N}-method. In the code FAST-DELFT, scattering is treated up to the P{sub 4} component, a further extension of which is useless because of the lack of available cross-section data. By using this method, the effect of scattering anisotropy on the spectrum formation has been studied. In addition the influence of group cross-section inaccuracies was determined. The experimental work has been concentrated on methods to determine in-core spectra. Using home-made proportional counters with gamma-ray discrimination provisions fast neutron spectra have been measured in simple geometries. These experiments were complemented by foil measurements in the lower energy region. The results of this work are presented in this paper. (author)

  3. Mass spectrometry analysis of hepcidin peptides in experimental mouse models.

    Directory of Open Access Journals (Sweden)

    Harold Tjalsma

    Full Text Available The mouse is a valuable model for unravelling the role of hepcidin in iron homeostasis, however, such studies still report hepcidin mRNA levels as a surrogate marker for bioactive hepcidin in its pivotal function to block ferroportin-mediated iron transport. Here, we aimed to assess bioactive mouse Hepcidin-1 (Hep-1 and its paralogue Hepcidin-2 (Hep-2 at the peptide level. To this purpose, Fourier transform ion cyclotron resonance (FTICR and tandem-MS was used for hepcidin identification, after which a time-of-flight (TOF MS-based methodology was exploited to routinely determine Hep-1 and -2 levels in mouse serum and urine. This method was biologically validated by hepcidin assessment in: i 3 mouse strains (C57Bl/6; DBA/2 and BABL/c upon stimulation with intravenous iron and LPS, ii homozygous Hfe knock out, homozygous transferrin receptor 2 (Y245X mutated mice and double affected mice, and iii mice treated with a sublethal hepatotoxic dose of paracetamol. The results showed that detection of Hep-1 was restricted to serum, whereas Hep-2 and its presumed isoforms were predominantly present in urine. Elevations in serum Hep-1 and urine Hep-2 upon intravenous iron or LPS were only moderate and varied considerably between mouse strains. Serum Hep-1 was decreased in all three hemochromatosis models, being lowest in the double affected mice. Serum Hep-1 levels correlated with liver hepcidin-1 gene expression, while acute liver damage by paracetamol depleted Hep-1 from serum. Furthermore, serum Hep-1 appeared to be an excellent indicator of splenic iron accumulation. In conclusion, Hep-1 and Hep-2 peptide responses in experimental mouse agree with the known biology of hepcidin mRNA regulators, and their measurement can now be implemented in experimental mouse models to provide novel insights in post-transcriptional regulation, hepcidin function, and kinetics.

  4. Analytical analysis and experimental verification of interleaved parallelogram heat sink

    International Nuclear Information System (INIS)

    Chen, Hong-Long; Wang, Chi-Chuan

    2017-01-01

    Highlights: • A novel air-cooled heat sink profile (IPFM) is proposed to compete with the typical design. • It features two different perimeters with odd fin being rectangular and the rest being parallelogram. • A new modified dimensionless parameter characterized the flow length in triangular region is proposed. • The analytical predictions are in line with the experiments for both conventional and IPFM design. • IPFM design shows a much lower pressure drop and a superior performance especially for dense fins. - Abstract: In this study, a novel air-cooled heat sink profile is proposed to compete with the conventional design. The new design is termed as IPFM (Interleaved Parallelogram Fin Module) which features two different geometrical perimeter shapes of fins. This new design not only gains the advantage of lower pressure drop for power saving; but also gains a material saving for less fin surface area. An assessment of flow impedance and performance between the conventional and IPFM heat sink is analytically investigated and experimentally verified. A new modified dimensionless friction factor for triangular region is proposed. The analytical predictions agree with experimental measurements for both conventional and IPFM design. In electronic cooling design, especially for cloud server air-cooled heat sink design, the flow pattern is usually laminar with Reynolds number being operated less than 2000. In this regime, the IPFM design shows 8–12% less of surface than conventional design when the flow rate is less than 10 CFM; yet the thermal performance is slightly inferior to the conventional design when the flowrate is raised towards 25 CFM. Yet in the test range of 5–25 CFM, a 10–15% lower flow impedance is observed. The smaller fin spacing, the more conspicuous reduction of flow impedance is observed. The optimization of cutting angle is around 35° for 10 CFM, and it is reduced to 15° at a larger flowrate of 20 CFM.

  5. Phenomenological and Spectroscopic Analysis on the Effects of Sediment Ageing and Organic Carbon on the Fate of a PCB Congener Spiked to Sediment

    Science.gov (United States)

    This study assesses the full cycle transport and fate of a polychlorinated biphenyl (PCB) congener spiked to sediment to empirically and spectroscopically investigate the effects of sediment ageing and organic carbon on the adsorption, desorption, and reaction of the PCB. Caesar ...

  6. Experimental burn plot trial in the Kruger National Park: history, experimental design and suggestions for data analysis

    Directory of Open Access Journals (Sweden)

    R. Biggs

    2003-12-01

    Full Text Available The experimental burn plot (EBP trial initiated in 1954 is one of few ongoing long-termfire ecology research projects in Africa. The trial aims to assess the impacts of differentfire regimes in the Kruger National Park. Recent studies on the EBPs have raised questions as to the experimental design of the trial, and the appropriate model specificationwhen analysing data. Archival documentation reveals that the original design was modified on several occasions, related to changes in the park's fire policy. These modifications include the addition of extra plots, subdivision of plots and changes in treatmentsover time, and have resulted in a design which is only partially randomised. The representativity of the trial plots has been questioned on account of their relatively small size,the concentration of herbivores on especially the frequently burnt plots, and soil variation between plots. It is suggested that these factors be included as covariates inexplanatory models or that certain plots be excluded from data analysis based on resultsof independent studies of these factors. Suggestions are provided for the specificationof the experimental design when analysing data using Analysis of Variance. It is concluded that there is no practical alternative to treating the trial as a fully randomisedcomplete block design.

  7. Analysis of experimental positron-molecule binding energies

    International Nuclear Information System (INIS)

    Danielson, J R; Surko, C M; Young, J A

    2010-01-01

    Experiments show that positron annihilation on molecules frequently occurs via capture into vibrational Feshbach resonances. In these cases, the downshifts in the annihilation spectra from the vibrational mode spectra provide measures of the positron-molecule binding energies. An analysis of these binding energy data is presented in terms of the molecular dipole polarizability, the permanent dipole moment, and the number of π bonds in aromatic molecules. The results of this analysis are in reasonably good agreement with other information about positron-molecule bound states. Predictions for other targets and promising candidate molecules for further investigation are discussed.

  8. Linear and nonlinear stability analysis, associated to experimental fast reactors

    International Nuclear Information System (INIS)

    Amorim, E.S. do; Moura Neto, C. de; Rosa, M.A.P.

    1980-07-01

    Phenomena associated to the physics of fast neutrons were analysed by linear and nonlinear Kinetics with arbitrary feedback. The theoretical foundations of linear kinetics and transfer functions aiming at the analysis of fast reactors stability, are established. These stability conditions were analitically proposed and investigated by digital and analogic programs. (E.G.) [pt

  9. Procedure for statistical analysis of one-parameter discrepant experimental data

    International Nuclear Information System (INIS)

    Badikov, Sergey A.; Chechev, Valery P.

    2012-01-01

    A new, Mandel–Paule-type procedure for statistical processing of one-parameter discrepant experimental data is described. The procedure enables one to estimate a contribution of unrecognized experimental errors into the total experimental uncertainty as well as to include it in analysis. A definition of discrepant experimental data for an arbitrary number of measurements is introduced as an accompanying result. In the case of negligible unrecognized experimental errors, the procedure simply reduces to the calculation of the weighted average and its internal uncertainty. The procedure was applied to the statistical analysis of half-life experimental data; Mean half-lives for 20 actinides were calculated and results were compared to the ENSDF and DDEP evaluations. On the whole, the calculated half-lives are consistent with the ENSDF and DDEP evaluations. However, the uncertainties calculated in this work essentially exceed the ENSDF and DDEP evaluations for discrepant experimental data. This effect can be explained by adequately taking into account unrecognized experimental errors. - Highlights: ► A new statistical procedure for processing one-parametric discrepant experimental data has been presented. ► Procedure estimates a contribution of unrecognized errors in the total experimental uncertainty. ► Procedure was applied for processing half-life discrepant experimental data. ► Results of the calculations are compared to the ENSDF and DDEP evaluations.

  10. Built-in hyperspectral camera for smartphone in visible, near-infrared and middle-infrared lights region (third report): spectroscopic imaging for broad-area and real-time componential analysis system against local unexpected terrorism and disasters

    Science.gov (United States)

    Hosono, Satsuki; Kawashima, Natsumi; Wollherr, Dirk; Ishimaru, Ichiro

    2016-05-01

    The distributed networks for information collection of chemical components with high-mobility objects, such as drones or smartphones, will work effectively for investigations, clarifications and predictions against unexpected local terrorisms and disasters like localized torrential downpours. We proposed and reported the proposed spectroscopic line-imager for smartphones in this conference. In this paper, we will mention the wide-area spectroscopic-image construction by estimating 6 DOF (Degrees Of Freedom: parallel movements=x,y,z and rotational movements=θx, θy, θz) from line data to observe and analyze surrounding chemical-environments. Recently, smartphone movies, what were photographed by peoples happened to be there, had worked effectively to analyze what kinds of phenomenon had happened around there. But when a gas tank suddenly blew up, we did not recognize from visible-light RGB-color cameras what kinds of chemical gas components were polluting surrounding atmospheres. Conventionally Fourier spectroscopy had been well known as chemical components analysis in laboratory usages. But volatile gases should be analyzed promptly at accident sites. And because the humidity absorption in near and middle infrared lights has very high sensitivity, we will be able to detect humidity in the sky from wide field spectroscopic image. And also recently, 6-DOF sensors are easily utilized for estimation of position and attitude for UAV (Unmanned Air Vehicle) or smartphone. But for observing long-distance views, accuracies of angle measurements were not sufficient to merge line data because of leverage theory. Thus, by searching corresponding pixels between line spectroscopic images, we are trying to estimate 6-DOF in high accuracy.

  11. Experimental and numerical analysis of pollutant dispersion from a chimney

    Energy Technology Data Exchange (ETDEWEB)

    Said, N.M.; Mhiri, H. [Ecole Nationale d' Ingenieurs de Monastir, Tunisie (Tunisia). Laboratorie de Mecanique des Fluides et Thermique; Le Palec, G.; Bournot, P. [UNIMECA, Marseille (France). Institut de Mecanique de Marseille, Equipe IMFT

    2005-03-01

    Particle image velocimetry (PIV) is used to extract and characterize the underlying organized motions, i.e. coherent structures, within the near-wake region of a turbulent round jet discharged perpendicularly from a chimney into a crossflow. This flow has been found to be quite complex owing to its three-dimensional nature and the interactions between several flow regions. Analyses of the underlying coherent structures, which play an important role in the physics of the flow, are still rare and mostly based on flow-visualization techniques. Using a PIV technique, we examined the wake regions of the chimney and plume at levels near the top of the chimney. The complex geometry of these structures in the wake of the plume as well as their interaction with the plume as it bends over after emission is discussed. In this paper we describe the Kelvin-Helmholtz vortex structures, the downwash phenomena and the effect of the height of the chimney. Extensive wind tunnel experimental results are presented and compared with numerical simulation. A good level of agreement was found between the results of flow visualization and numerical simulation. (author)

  12. Experimental Dynamic Analysis of a Breathing Cracked Rotor

    Science.gov (United States)

    Guo, Chao-Zhong; Yan, Ji-Hong; Bergman, Lawrence A.

    2017-09-01

    Crack fault diagnostics plays a critical role for rotating machinery in the traditional and Industry 4.0 factory. In this paper, an experiment is set up to study the dynamic response of a rotor with a breathing crack as it passes through its 1/2, 1/3, 1/4 and 1/5 subcritical speeds. A cracked shaft is made by applying fatigue loads through a three-point bending apparatus and then placed in a rotor testbed. The vibration signals of the testbed during the coasting-up process are collected. Whirl orbit evolution at these subcritical speed zones is analyzed. The Fourier spectra obtained by FFT are used to investigate the internal frequencies corresponding to the typical orbit characteristics. The results show that the appearance of the inner loops and orientation change of whirl orbits in the experiment are agreed well with the theoretical results obtained previously. The presence of higher frequencies 2X, 3X, 4X and 5X in Fourier spectra reveals the causes of subharmonic resonances at these subcritical speed zones. The experimental investigation is more systematic and thorough than previously reported in the literature. The unique dynamic behavior of the orbits and frequency spectra are feasible features for practical crack diagnosis. This paper provides a critical technology support for the self-aware health management of rotating machinery in the Industry 4.0 factory.

  13. Experimental analysis of compaction of concrete and mortar

    Science.gov (United States)

    Burlion, Nicolas; Pijaudier-Cabot, Gilles; Dahan, Noël

    2001-12-01

    Compaction of concrete is physically a collapse of the material porous microstructure. It produces plastic strains in the material and, at the same time, an increase of its bulk modulus. This paper presents two experimental techniques aimed at obtaining the hydrostatic response of concrete and mortar. The first one is a uniaxial confined compression test which is quite simple to implement and allows to reach hydrostatic pressures of about 600 MPa. The specimen size is large enough so that concrete with aggregate sizes up to 16 mm can be tested. The second one is a true hydrostatic test performed on smaller (mortar) specimens. Test results show that the hydrostatic response of the material is elasto-plastic with a stiffening effect on both the tangent and unloading bulk moduli. The magnitude of the irreversible volumetric strains depends on the initial porosity of the material. This porosity can be related in a first approximation to the water/cement ratio. A comparison of the hydrostatic responses obtained from the two testing techniques on the same material show that the hydrostatic response of cementitious materials cannot be uncoupled from the deviatoric response, as opposed to the standard assumption in constitutive relations for metal alloys. This feature should be taken into account in the development of constitutive relations for concrete subjected to high confinement pressures which are needed in the modelling of impact problems.

  14. Experimental Analysis on Shrinkage and Swelling in Ordinary Concrete

    Directory of Open Access Journals (Sweden)

    Barbara Kucharczyková

    2017-01-01

    Full Text Available The paper deals with the experimental determination of shrinkage development during concrete ageing. Three concrete mixtures were made. They differed in the amount of cement in the fresh mixture, 300, 350, and 400 kg/m3. In order to determine the influence of plasticiser on the progress of volume changes, another three concrete mixtures were prepared with plasticiser in the amount of 0.25% by cement mass. Measurements were performed with the goal of observing the influence of cement and plasticiser content on the overall development of volume changes in the concrete. Changes in length and mass losses of the concrete during ageing were measured simultaneously. The continuous measurement of concrete mass losses caused by drying of the specimen’s surface proved useful during the interpretation of results obtained from the concrete shrinkage measurement. During the first 24 hours of ageing, all the concrete mixtures exhibited swelling. Its magnitude and progress were influenced by cement, water, and plasticiser content. However, a loss of mass caused by water evaporation from the surface of the specimens was also recorded in this stage. The measured progress of shrinkage corresponded well to the progress of mass loss.

  15. [Experimental analysis of some determinants of inductive reasoning].

    Science.gov (United States)

    Ono, K

    1989-02-01

    Three experiments were conducted from a behavioral perspective to investigate the determinants of inductive reasoning and to compare some methodological differences. The dependent variable used in these experiments was the threshold of confident response (TCR), which was defined as "the minimal sample size required to establish generalization from instances." Experiment 1 examined the effects of population size on inductive reasoning, and the results from 35 college students showed that the TCR varied in proportion to the logarithm of population size. In Experiment 2, 30 subjects showed distinct sensitivity to both prior probability and base-rate. The results from 70 subjects who participated in Experiment 3 showed that the TCR was affected by its consequences (risk condition), and especially, that humans were sensitive to a loss situation. These results demonstrate the sensitivity of humans to statistical variables in inductive reasoning. Furthermore, methodological comparison indicated that the experimentally observed values of TCR were close to, but not as precise as the optimal values predicted by Bayes' model. On the other hand, the subjective TCR estimated by subjects was highly discrepant from the observed TCR. These findings suggest that various aspects of inductive reasoning can be fruitfully investigated not only from subjective estimations such as probability likelihood but also from an objective behavioral perspective.

  16. Stress analysis of blanket vessel for JAERI experimental fusion reactor

    International Nuclear Information System (INIS)

    Sako, K.; Minato, A.

    1979-01-01

    A blanket structure of JAERI Experimental Fusion Reactor (JXFR) consists of about 2,300 blanket cells with round cornered rectangular cross sections (twelve slightly different shapes) and is placed in a vacuum vessel. Each blanket vessel is a double-walled thin-shell structure made of Type 316 stainless steel with a spherical domed surface at the plasma side. Ribs for coolant channel are provided between inner and outer walls. The blanket cell contains Li 2 O pebbles and blocks for tritium breeding and stainless steel blocks for neutron reflection. A coolant is helium gas at 10 kgf/cm 2 (0.98 MPa) and its inlet and outlet temperatures are 300 0 C and 500 0 C. The maxima of heat flux and nuclear heating rate at the first wall are 12 W/cm 2 and 2 W/cc. A design philosophy of the blanket structure is based on high tritium breeding ratio and more effective shielding performance. The thin-shell vessel with a rectangular cross section satisfies the design philosophy. We have designed the blanket structure so that the adjacent vessels are mutually supporting in order to decrease the large deformation and stress due to internal pressure in case of the thin-shell vessel. (orig.)

  17. Study of experimental validation for combustion analysis of GOTHIC code

    International Nuclear Information System (INIS)

    Lee, J. Y.; Yang, S. Y.; Park, K. C.; Jeong, S. H.

    2001-01-01

    In this study, present lumped and subdivided GOTHIC6 code analyses of the premixed hydrogen combustion experiment at the Seoul National University and comparison with the experiment results. The experimental facility has 16367 cc free volume and rectangular shape. And the test was performed with unit equivalence ratio of the hydrogen and air, and with various location of igniter position. Using the lumped and mechanistic combustion model in GOTHIC6 code, the experiments were simulated with the same conditions. In the comparison between experiment and calculated results, the GOTHIC6 prediction of the combustion response does not compare well with the experiment results. In the point of combustion time, the lumped combustion model of GOTHIC6 code does not simulate the physical phenomena of combustion appropriately. In the case of mechanistic combustion model, the combustion time is predicted well, but the induction time of calculation data is longer than the experiment data remarkably. Also, the laminar combustion model of GOTHIC6 has deficiency to simulate combustion phenomena unless control the user defined value appropriately. And the pressure is not a proper variable that characterize the three dimensional effect of combustion

  18. Experimental analysis of shock wave effects in copper

    International Nuclear Information System (INIS)

    Llorca, Fabrice; Buy, Francois; Farre, Jose

    2002-01-01

    This paper proposes the analysis of shock wave effects for a high purity copper. The method developed is based on the analysis of the mechanical behavior of as received and shocked materials. Shock effect is generated through plates impact tests performed in the range 9 GPa to 12 GPa on a single stage light gas gun. Therefore, as-received and impacted materials are characterized on quasi static and Split Hopkinson apparatus. The difference between measured stresses between as received and shocked materials allows to understand shock effects in the low pressure range of study. A specific modeling approach is engaged in order to give indications about the evolution of the microstructure of the materials

  19. Full scale experimental analysis of wind direction changes (EOD)

    DEFF Research Database (Denmark)

    Hansen, Kurt Schaldemose

    2007-01-01

    wind direction gust amplitudes associated with the investigated European sites are low compared to the recommended IEC- values. However, these values, as function of the mean wind speed, are difficult to validate thoroughly due to the limited number of fully correlated measurements....... the magnitudes of a joint gust event defined by a simultaneously wind speed- and direction change in order to obtain an indication of the validity of the magnitudes specified in the IEC code. The analysis relates to pre-specified recurrence periods and is based on full-scale wind field measurements. The wind......A coherent wind speed and wind direction change (ECD) load case is defined in the wind turbine standard. This load case is an essential extreme load case that e.g. may be design driving for flap defection of active stall controlled wind turbines. The present analysis identifies statistically...

  20. Study of transfer reactions (α,t), (α,3He) in the f-p shell: mechanism and spectroscopic use

    International Nuclear Information System (INIS)

    Roussel, P.

    1968-05-01

    We describe an experimental study of (α,t), (α, 3 He) reactions at 44 MeV using a solid-state identifier, on the target-nuclei 54 Fe and 58,60,62,64 Ni. A critical study of optical model and of disturbed wave analysis has been performed. We show the complementarity of different transfer-reactions, the ambiguity of spectroscopic factors, the importance of the problem of the reaction mechanism. (author) [fr

  1. Theoretical analysis and experimental study of spray degassing method

    International Nuclear Information System (INIS)

    Wu Ruizhi; Shu Da; Sun Baode; Wang Jun; Li Fei; Chen Haiyan; Lu YanLing

    2005-01-01

    A new hydrogen-removal method of aluminum melt, spray degassing, is presented. The thermodynamic and kinetic analysis of the method are discussed. A comparison between the thermodynamics and kinetics of the spray degassing method and rotary impellor degassing method is made. The thermodynamic analysis shows that the relationship between the final hydrogen content of the aluminum melt and the ratio of purge gas flow rate to melt flow rate is linear. The result of thermodynamic calculation shows that, in spray degassing, when the ratio of G/q is larger than 2.2 x 10 -6 , the final hydrogen content will be less than 0.1 ml/100 g Al. From the kinetic analysis, the degassing effect is affected by both the size of melt droplets and the time that melt droplets move from sprayer to the bottom of the treatment tank. In numerical calculation, the hydrogen in aluminum melt can be degassed to 0.05 ml/100 g Al from 0.2 ml/100 g Al in 0.02 s with the spray degassing method. Finally, the water-model experiments are presented with the spray degassing method and rotary impellor degassing method. Melt experiments are also presented. Both the water-model experiments and the melt experiments show that the degassing effect of the spray degassing method is better than that of the rotary impeller method

  2. Development and validation of a spectroscopic method for the ...

    African Journals Online (AJOL)

    Development and validation of a spectroscopic method for the simultaneous analysis of ... advanced analytical methods such as high pressure liquid ..... equipment. DECLARATIONS ... high-performance liquid chromatography. J Chromatogr.

  3. Theoretical analysis of experimental results on SG-1 FEL

    International Nuclear Information System (INIS)

    Yang Zhenhua; Wu Shangqing; Tian Shihong; Dong Zhiwei; Wu Yupu

    1994-01-01

    In order to study the SG-1 FEL and the beam transport thoroughly, and draw certain quantitative conclusions, we developed 3-D WAGFEL code to describe the FEL evolution and 3-D CEBQ code to describe the beam transport. The CEBQ code can simulate the 3-D transport of the electron beam in the modulation section with linear approximation of space charge. According to the first ASE experiments results, the LIA provided a 2 kA, 3.0 MeV beam with a normalized emittance of 0.6 πrad·cm, an energy spread (FWHM) of 4%, resulting in a beam brightness nearly 10 8 A/(πm·rad) 2 . The numerical simulation showed that the quality of the beam was good enough to abandon the 9-m long beam line and substitute it with a 2-m long drifting and focusing region. The second series of ASE and amplifier experiments began in October 1992. The beam transport section was modified. The ASE output power, the amplifier output power and detuning curve was measured. We analysed the experimental results using the WAGFEL and CEBQ codes with parameters equal to those of experiments. Firstly we followed 4096 electrons to simulate the transport process of the beam in the beam line under the condition of I = 2 kA, r b = 1 cm, γ = 6.8, Δγ/γ 4%, ε rms = 0.6 (πrad·cm). Through the simulation, we predicted that the beam current injected into the wiggler was about 611 A. Based on these beam parameters at the entrance of the wiggler, we simulated the FEL process with P in = 300 W. The results are also in Fig.7,8,9

  4. Nuclear analysis of the experimental VHTR fuel lattice

    International Nuclear Information System (INIS)

    Doi, Takeshi; Shindo, Ryuiti; Hirano, Mitsumasa; Takano, Makoto

    1984-11-01

    Nuclear properties of a fuel lattice in the experimental VHTR core were analyzed with DELIGHT-6 and SRAC codes. Analytical results by both codes were compared by using various calculational model. The nuclear parameters were analyzed, such as a multiplication factor of a fuel lattice and it's variation with burnup, a temperature effect on reactivity, an effect of double-heterogeniety in a resonance absorption calculation, a resonance integral of 238 U and a reactivity worth of burnable poison. From these analyses, following results were obtained. Firstly, on calculational models, 1) Effect of double-heterogeniety in the resonance absorption calculation for Mark-III fuel element, causing a decrease of about 5.5 barns in the resonance integral and an increase of about 2.6 %ΔK in the infinite multiplication factor, 2) The heterogeneous calculation with the collision probability method resulted in about 0.6 %ΔK higher the multiplication factor of fuel lattice than that with the point model, 3) The reactivity worth of burnable poison rod by a multi-region model is about 20 % less than that by a 2-region model at an initial state of burnup and it's variation with burnup are fairly different, Secondly, on comparison between the results by DELIGHT-6 and SRAC, 4) The nuclear parameters obtained with both codes agreed well, Lastly, on the improvement in DELIGHT-6, 5) Consideration of the neutron spectrum shielding effect in the resonance effective cross section calculation caused a decrease of about 2.4 %ΔK in the multiplication factor of fuel lattice, 6) The lattice multiplication factor increased about 0.5 %ΔK by introducing lambda-parameters for the non-resonant nuclie. (J.P.N.)

  5. Using harmonical analysis for experimental verification of reactor dynamics

    International Nuclear Information System (INIS)

    Hrstka, V.

    1974-01-01

    The questions are discussed of the accuracy of the method of static programming when applied to digital harmonic analysis, with regard to the variation of the mean value of the analyzed signals, and to the use of symmetrical trapezoidal periodical signals. The evaluation is made of the suitability of the above-mentioned method in determining the frequency characteristic of the SR-OA reactor. The results obtained were applied to planning the start-up experiments of the KS-150 reactor at the A-1 nuclear power station. (author)

  6. Impact parameter determination in experimental analysis using neural network

    International Nuclear Information System (INIS)

    Haddad, F.; David, C.; Freslier, M.; Aichelin, J.; Haddad, F.; Hagel, K.; Li, J.; Mdeiwayeh, N.; Natowitz, J.B.; Wada, R.; Xiao, B.

    1997-01-01

    A neural network is used to determine the impact parameter in 40 Ca + 40 Ca reactions. The effect of the detection efficiency as well as the model dependence of the training procedure have been studied carefully. An overall improvement of the impact parameter determination of 25 % is obtained using this technique. The analysis of Amphora 40 Ca+ 40 Ca data at 35 MeV per nucleon using a neural network shows two well separated classes of events among the selected 'complete' events. (authors)

  7. Uncertainty Analysis of RBMK-Related Experimental Data

    International Nuclear Information System (INIS)

    Urbonas, Rolandas; Kaliatka, Algirdas; Liaukonis, Mindaugas

    2002-01-01

    An attempt to validate state-of-the-art thermal hydraulic code ATHLET (GRS, Germany) on the basis of E-108 test facility was made. Originally this code was developed and validated for different type reactors than RBMK. Since state-of-art thermal hydraulic codes are widely used for simulation of RBMK reactors, further codes' implementation and validation is required. The phenomena associated with channel type flow instabilities and CHF were found to be an important step in the frame of the overall effort of state-of-the-art validation and application for RBMK reactors. In the paper one-channel approach analysis is presented. Thus, the oscillatory behaviour of the system was not detected. The results show dependence on the nodalization used in the heated channels, initial and boundary conditions and code selected models. It is shown that the code is able to predict a sudden heat structure temperature excursion, when critical heat flux is approached. GRS developed uncertainty and sensitivity methodology was employed in the analysis. (authors)

  8. Experimental and Numerical analysis of Metallic Bellow for Acoustic Performance

    Science.gov (United States)

    Panchwadkar, Amit A.; Awasare, Pradeep J., Dr.; Ingle, Ravidra B., Dr.

    2017-08-01

    Noise will concern about the work environment of industry. Machinery environment has overall noise which interrupts communication between the workers. This problem of miscommunication and health hazard will make sense to go for noise attenuation. Modification in machine setup may affect the performance of it. Instead of that, Helmholtz resonator principle will be a better option for noise reduction along the transmission path. Resonator has design variables which gives resonating frequency will help us to confirm the frequency range. This paper deals with metallic bellow which behaves like inertial mass under incident sound wave. Sound wave energy is affected by hard boundary condition of resonator and bellow. Metallic bellow is used in combination with resonator to find out Transmission loss (TL). Microphone attachment with FFT analyzer will give the frequency range for numerical analysis. Numerical analysis of bellow and resonator is carried out to summarize the acoustic behavior of bellow. Bellow can be numerically analyzed to check noise attenuation for centrifugal blower. An impedance tube measurement technique is performed to validate the numerical results for assembly. Dimensional and shape modification can be done to get the acoustic performance of bellow.

  9. Molecular analysis of radiation-induced experimental tumors in mice

    International Nuclear Information System (INIS)

    Niwa, O.; Muto, M.; Suzuki, F.

    1992-01-01

    Molecular analysis was made on mouse tumors induced by radiation and chemicals. Expression of oncogenes was studied in 12 types of 178 mouse tumors. Southern blotting was done on tumors in which overexpression of oncogenes was noted. Amplification of the myc oncogene was found in chemically induced sarcomas, but not those induced by radiations. Radiogenic thymomas were studied in detail. These thymomas were induced in two different ways. The first was thymomas induced by direct irradiation of F1 mice between C57BL/6NxC3H/He. Southern analysis of DNA revealed deletion of specific minisatellite bands in these tumors. DNA from directly induced thymomas induced focus formation when transfected into normal Golden hamster cells. The mouse K-ras oncogene was detected in these transformants. The second type of thymomas was induced by X-irradiation of thymectomized B10.thy1.2 mice in which normal thymus from congenic B10,thy1.1. mice was grafted. Thymomas of the donor origin was analysed by transfection and the transformants by DNA from those indirectly induced thymomas did not contain activated ras oncogenes. (author)

  10. Experimental impact testing and analysis of composite fan cases

    Science.gov (United States)

    Vander Klok, Andrew Joe

    For aircraft engine certification, one of the requirements is to demonstrate the ability of the engine to withstand a fan blade-out (FBO) event. A FBO event may be caused by fatigue failure of the fan blade itself or by impact damage of foreign objects such as bird strike. An un-contained blade can damage flight critical engine components or even the fuselage. The design of a containment structure is related to numerous parameters such as the blade tip speed; blade material, size and shape; hub/tip diameter; fan case material, configuration, rigidity, etc. To investigate all parameters by spin experiments with a full size rotor assembly can be prohibitively expensive. Gas gun experiments can generate useful data for the design of engine containment cases at much lower costs. To replicate the damage modes similar to that on a fan case in FBO testing, the gas gun experiment has to be carefully designed. To investigate the experimental procedure and data acquisition techniques for FBO test, a low cost, small spin rig was first constructed. FBO tests were carried out with the small rig. The observed blade-to-fan case interactions were similar to those reported using larger spin rigs. The small rig has the potential in a variety of applications from investigating FBO events, verifying concept designs of rotors, to developing spin testing techniques. This rig was used in the developments of the notched blade releasing mechanism, a wire trigger method for synchronized data acquisition, high speed video imaging and etc. A relationship between the notch depth and the release speed was developed and verified. Next, an original custom designed spin testing facility was constructed. Driven by a 40HP, 40,000rpm air turbine, the spin rig is housed in a vacuum chamber of phi72inx40in (1829mmx1016mm). The heavily armored chamber is furnished with 9 viewports. This facility enables unprecedented investigations of FBO events. In parallel, a 15.4ft (4.7m) long phi4.1inch (105mm

  11. 10 GHz microstrip spanar antennas: an experimental analysis

    International Nuclear Information System (INIS)

    Othman, Mohd Azlishah; Azman, Hazwani; Husain, Mohd Nor; Aziz, Mohamad Zoinol Abidin Abd; Rahim, Yahaya Abd; Pee, Ahmad Nairn Che; Motsidi, Mohamad Radzi; Othman, Mohd Fairuz Iskandar

    2014-01-01

    This paper presents Spanar Antenna designed using CST Microwave Studio Simulation 2011. The proposed antenna was designed to operate at 10 GHz, which suggested return loss, S 11 must be less than -10 dB and voltage standing wave ratio (VSWR) must be less than 2. The best performance of simulation of Spanar Antenna was obtained at a small size of 24.8 mm × 8.0 mm with dimension board of FR4 substrate 31.7 mm × 18.5 mm. The thickness (h) and dielectric constant (εr) of substrate were 1.6 mm and 4.7. An analysis between simulation result and measurement result has been compared in order to see the antenna performance.

  12. Wireless sensor networks concepts, applications, experimentation and analysis

    CERN Document Server

    Fahmy, Hossam Mahmoud Ahmad

    2016-01-01

    This book focuses on the principles of wireless sensor networks (WSNs), their applications, and their analysis tools, with meticulous attention paid to definitions and terminology. This book presents the adopted technologies and their manufacturers in detail, making WSNs tangible for the reader. In introductory computer networking books, chapter sequencing follows the bottom-up or top-down architecture of the 7-layer protocol. This book addresses subsequent steps in this process, both horizontally and vertically, thus fostering a clearer and deeper understanding through chapters that elaborate on WSN concepts and issues. With such depth, this book is intended for a wide audience; it is meant to be a helper and motivator for senior undergraduates, postgraduates, researchers, and practitioners. It lays out important concepts and WSN-relate applications; uses appropriate literature to back research and practical issues; and focuses on new trends. Senior undergraduate students can use it to familiarize themselves...

  13. STATISTICS, Program System for Statistical Analysis of Experimental Data

    International Nuclear Information System (INIS)

    Helmreich, F.

    1991-01-01

    1 - Description of problem or function: The package is composed of 83 routines, the most important of which are the following: BINDTR: Binomial distribution; HYPDTR: Hypergeometric distribution; POIDTR: Poisson distribution; GAMDTR: Gamma distribution; BETADTR: Beta-1 and Beta-2 distributions; NORDTR: Normal distribution; CHIDTR: Chi-square distribution; STUDTR : Distribution of 'Student's T'; FISDTR: Distribution of F; EXPDTR: Exponential distribution; WEIDTR: Weibull distribution; FRAKTIL: Calculation of the fractiles of the normal, chi-square, Student's, and F distributions; VARVGL: Test for equality of variance for several sample observations; ANPAST: Kolmogorov-Smirnov test and chi-square test of goodness of fit; MULIRE: Multiple linear regression analysis for a dependent variable and a set of independent variables; STPRG: Performs a stepwise multiple linear regression analysis for a dependent variable and a set of independent variables. At each step, the variable entered into the regression equation is the one which has the greatest amount of variance between it and the dependent variable. Any independent variable can be forced into or deleted from the regression equation, irrespective of its contribution to the equation. LTEST: Tests the hypotheses of linearity of the data. SPRANK: Calculates the Spearman rank correlation coefficient. 2 - Method of solution: VARVGL: The Bartlett's Test, the Cochran's Test and the Hartley's Test are performed in the program. MULIRE: The Gauss-Jordan method is used in the solution of the normal equations. STPRG: The abbreviated Doolittle method is used to (1) determine variables to enter into the regression, and (2) complete regression coefficient calculation. 3 - Restrictions on the complexity of the problem: VARVGL: The Hartley's Test is only performed if the sample observations are all of the same size

  14. Real Time Spectroscopic Ellipsometry Analysis of First Stage CuIn1−xGaxSe2 Growth: Indium-Gallium Selenide Co-Evaporation

    Directory of Open Access Journals (Sweden)

    Puja Pradhan

    2018-01-01

    Full Text Available Real time spectroscopic ellipsometry (RTSE has been applied for in-situ monitoring of the first stage of copper indium-gallium diselenide (CIGS thin film deposition by the three-stage co-evaporation process used for fabrication of high efficiency thin film photovoltaic (PV devices. The first stage entails the growth of indium-gallium selenide (In1−xGax2Se3 (IGS on a substrate of Mo-coated soda lime glass maintained at a temperature of 400 °C. This is a critical stage of CIGS deposition because a large fraction of the final film thickness is deposited, and as a result precise compositional control is desired in order to achieve the optimum performance of the resulting CIGS solar cell. RTSE is sensitive to monolayer level film growth processes and can provide accurate measurements of bulk and surface roughness layer thicknesses. These in turn enable accurate measurements of the bulk layer optical response in the form of the complex dielectric function ε = ε1 − iε2, spectra. Here, RTSE has been used to obtain the (ε1, ε2 spectra at the measurement temperature of 400 °C for IGS thin films of different Ga contents (x deduced from different ranges of accumulated bulk layer thickness during the deposition process. Applying an analytical expression in common for each of the (ε1, ε2 spectra of these IGS films, oscillator parameters have been obtained in the best fits and these parameters in turn have been fitted with polynomials in x. From the resulting database of polynomial coefficients, the (ε1, ε2 spectra can be generated for any composition of IGS from the single parameter, x. The results have served as an RTSE fingerprint for IGS composition and have provided further structural information beyond simply thicknesses, for example information related to film density and grain size. The deduced IGS structural evolution and the (ε1, ε2 spectra have been interpreted as well in relation to observations from scanning electron microscopy, X

  15. The HITRAN2016 molecular spectroscopic database

    Energy Technology Data Exchange (ETDEWEB)

    Gordon, I. E.; Rothman, L. S.; Hill, C.; Kochanov, R. V.; Tan, Y.; Bernath, P. F.; Birk, M.; Boudon, V.; Campargue, A.; Chance, K. V.; Drouin, B. J.; Flaud, J. -M.; Gamache, R. R.; Hodges, J. T.; Jacquemart, D.; Perevalov, V. I.; Perrin, A.; Shine, K. P.; Smith, M. -A. H.; Tennyson, J.; Toon, G. C.; Tran, H.; Tyuterev, V. G.; Barbe, A.; Császár, A. G.; Devi, V. M.; Furtenbacher, T.; Harrison, J. J.; Hartmann, J. -M.; Jolly, A.; Johnson, T. J.; Karman, T.; Kleiner, I.; Kyuberis, A. A.; Loos, J.; Lyulin, O. M.; Massie, S. T.; Mikhailenko, S. N.; Moazzen-Ahmadi, N.; Müller, H. S. P.; Naumenko, O. V.; Nikitin, A. V.; Polyansky, O. L.; Rey, M.; Rotger, M.; Sharpe, S. W.; Sung, K.; Starikova, E.; Tashkun, S. A.; Auwera, J. Vander; Wagner, G.; Wilzewski, J.; Wcisło, P.; Yu, S.; Zak, E. J.

    2017-12-01

    This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is comprised of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 200 additional significant molecules have been added to the database.

  16. Communication and cooperation in networked environments: an experimental analysis.

    Science.gov (United States)

    Galimberti, C; Ignazi, S; Vercesi, P; Riva, G

    2001-02-01

    Interpersonal communication and cooperation do not happen exclusively face to face. In work contexts, as in private life, there are more and more situations of mediated communication and cooperation in which new online tools are used. However, understanding how to use the Internet to support collaborative interaction presents a substantial challenge for the designers and users of this emerging technology. First, collaborative Internet environments are designed to serve a purpose, so must be designed with intended users' tasks and goals explicitly considered. Second, in cooperative activities the key content of communication is the interpretation of the situations in which actors are involved. So, the most effective way of clarifying the meaning of messages is to connect them to a shared context of meaning. However, this is more difficult in the Internet than in other computer-based activities. This paper tries to understand the characteristics of cooperative activities in networked environments--shared 3D virtual worlds--through two different studies. The first used the analysis of conversations to explore the characteristics of the interaction during the cooperative task; the second analyzed whether and how the level of immersion in the networked environments influenced the performance and the interactional process. The results are analyzed to identify the psychosocial roots used to support cooperation in a digital interactive communication.

  17. Edge dislocations in dicalcium silicates: Experimental observations and atomistic analysis

    International Nuclear Information System (INIS)

    Shahsavari, Rouzbeh; Chen, Lu; Tao, Lei

    2016-01-01

    Understanding defects and influence of dislocations on dicalcium silicates (Ca 2 SiO 4 ) is a challenge in cement science. We report a high-resolution transmission electron microscopy image of edge dislocations in Ca 2 SiO 4 , followed by developing a deep atomic understanding of the edge dislocation-mediated properties of five Ca 2 SiO 4 polymorphs. By decoding the interplay between core dislocation energies, core structures, and nucleation rate of reactivity, we find that γ-C2S and α-C2S polymorphs are the most favorable polymorphs for dislocations in Ca 2 SiO 4 , mainly due to their large pore channels which take away majority of the distortions imposed by edge dislocations. Furthermore, in the context of edge dislocation, while α-C2S represents the most active polymorph for reactivity and crystal growth, β-C2S represents the most brittle polymorph suitable for grinding. This work is the first report on the atomistic-scale analysis of edge dislocation-mediated properties of Ca 2 SiO 4 and may open up new opportunities for tuning fracture and reactivity processes of Ca 2 SiO 4 and other cement components.

  18. Construction and analysis of experimental DNA vaccines against megalocytivirus.

    Science.gov (United States)

    Zhang, Min; Hu, Yong-Hua; Xiao, Zhi-Zhong; Sun, Yun; Sun, Li

    2012-11-01

    Iridoviruses are large double-stranded DNA viruses with icosahedral capsid. The Iridoviridae family contains five genera, one of which is Megalocytivirus. Megalocytivirus has emerged in recent years as an important pathogen to a wide range of marine and freshwater fish. In this study, we aimed at developing effective genetic vaccines against megalocytivirus affecting farmed fish in China. For this purpose, we constructed seven DNA vaccines based on seven genes of rock bream iridovirus isolate 1 from China (RBIV-C1), a megalocytivirus with a host range that includes Japanese flounder (Paralichthys olivaceus) and turbot (Scophthalmus maximus). The protective potentials of these vaccines were examined in a turbot model. The results showed that after vaccination via intramuscular injection, the vaccine plasmids were distributed in spleen, kidney, muscle, and liver, and transcription of the vaccine genes and production of the vaccine proteins were detected in these tissues. Following challenge with a lethal-dose of RBIV-C1, fish vaccinated with four of the seven DNA vaccines exhibited significantly higher levels of survival compared to control fish. Of these four protective DNA vaccines, pCN86, which is a plasmid that expresses an 86-residue viral protein, induced the highest protection. Immunological analysis showed that pCN86 was able to (i) stimulate the respiratory burst of head kidney macrophages at 14 d, 21 d, and 28 d post-vaccination, (ii) upregulate the expression of immune relevant genes involved in innate and adaptive immunity, and (iii) induce production of serum antibodies that, when incubated with RBIV-C1 before infection, significantly reduced viral loads in kidney and spleen following viral infection of turbot. Taken together, these results indicate that pCN86 is an effective DNA vaccine that may be used in the control of megalocytivirus-associated diseases in aquaculture. Copyright © 2012 Elsevier Ltd. All rights reserved.

  19. DMFC performance and methanol cross-over: Experimental analysis and model validation

    Energy Technology Data Exchange (ETDEWEB)

    Casalegno, A.; Marchesi, R. [Dipartimento di Energia, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

    2008-10-15

    A combined experimental and modelling approach is proposed to analyze methanol cross-over and its effect on DMFC performance. The experimental analysis is performed in order to allow an accurate investigation of methanol cross-over influence on DMFC performance, hence measurements were characterized in terms of uncertainty and reproducibility. The findings suggest that methanol cross-over is mainly determined by diffusion transport and affects cell performance partly via methanol electro-oxidation at the cathode. The modelling analysis is carried out to further investigate methanol cross-over phenomenon. A simple model evaluates the effectiveness of two proposed interpretations regarding methanol cross-over and its effects. The model is validated using the experimental data gathered. Both the experimental analysis and the proposed and validated model allow a substantial step forward in the understanding of the main phenomena associated with methanol cross-over. The findings confirm the possibility to reduce methanol cross-over by optimizing anode feeding. (author)

  20. Operation and management manual of JT-60 experimental data analysis system

    International Nuclear Information System (INIS)

    Hirayama, Takashi; Morishima, Soichi

    2014-03-01

    In the Japan Atomic Energy Agency Naka Fusion Institute, a lot of experiments have been conducted by using the large tokamak device JT-60 aiming to realize fusion power plant. In order to optimize the JT-60 experiment and to investigate complex characteristics of plasma, JT-60 experimental data analysis system was developed and used for collecting, referring and analyzing the JT-60 experimental data. Main components of the system are a data analysis server and a database server for the analyses and accumulation of the experimental data respectively. Other peripheral devices of the system are magnetic disk units, NAS (Network Attached Storage) device, and a backup tape drive. This is an operation and management manual the JT-60 experimental data analysis system. (author)

  1. Theoretical and experimental spectroscopic studies of the first highly luminescent binuclear hydrocinnamate of Eu(III), Tb(III) and Gd(III) with bidentate 2,2'-bipyridine ligand

    Energy Technology Data Exchange (ETDEWEB)

    Marques, Lippy F.; Correa, Charlane C.; Garcia, Humberto C. [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG 36036-330 (Brazil); Martins Francisco, Thiago [Departamento de Física-ICEx, Universidade Federal de Minas Gerais, Pampulha, Belo Horizonte-MG 30123-970 (Brazil); Ribeiro, Sidney J.L. [Instituto de Química, Universidade Estadual Paulista Júlio de Mesquita Filho-UNESP, CP 355, Araraquara-SP 14801-970 (Brazil); Dutra, José Diogo L.; Freire, Ricardo O. [Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão-SE 49100-000 (Brazil); Machado, Flávia C., E-mail: flavia.machado@ufjf.edu.br [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG 36036-330 (Brazil)

    2014-04-15

    In this paper, the synthesis of three new binuclear lanthanide (III) complexes [Ln{sub 2}(cin){sub 6}(bpy){sub 2}] (Ln=Eu (1), Tb (2), Gd (3), cin=hydrocinnamate anion; bpy=2,2'-bipyridine), and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermal analysis (TGA/DTA) are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. Crystal structures of 1–3 reveal that all compounds are isostructural and that each lanthanide ion is nine-coordinated by oxygen and nitrogen atoms in an overall distorted tricapped trigonal-prismatic geometry. Eu(III) complex structure was also calculated using the Sparkle model for lanthanide complexes and the intensity parameters (Ω{sub 2}, Ω{sub 4}, and Ω{sub 6}), calculated from the experimental data and from Sparkle/PM3 model. The theoretical emission quantum efficiencies obtained for Sparkle/PM3 structures are in excellent agreement with the experimental values, clearly attesting to the efficacy of the theoretical models. The theoretical procedure applied here shows that the europium binuclear compound displays a quantum yield about 65% suggesting that the system can be excellent for the development of efficient luminescent devices. Highlights: • First binuclear Ln{sup 3+}-hydrocinnamate have been synthesized and characterized. • Eu{sup 3+}, Tb{sup 3+} and Gd{sup 3+} complexes photoluminescence properties were investigated. • Theoretical approaches for Eu{sup 3+} complex luminescence has been performed. • An energy level diagram is used to establish the ligand-to-metal energy transfer. • 65% Quantum yield suggests an excellent system for luminescent devices.

  2. Spectroscopic investigation and computational analysis of charge transfer hydrogen bonded reaction between 3-aminoquinoline with chloranilic acid in 1:1 stoichiometric ratio

    Science.gov (United States)

    Al-Ahmary, Khairia M.; Alenezi, Maha S.; Habeeb, Moustafa M.

    2015-10-01

    Charge transfer hydrogen bonded reaction between the electron donor (proton acceptor) 3-aminoquinoline with the electron acceptor (proton donor) chloranilic acid (H2CA) has been investigated experimentally and theoretically. The experimental work included the application of UV-vis spectroscopy to identify the charge transfer band of the formed complex, its molecular composition as well as estimating its formation constants in different solvent included acetonitrile (AN), methanol (MeOH), ethanol (EtOH) and chloroform (CHL). It has been recorded the presence of new absorption bands in the range 500-550 nm attributing to the formed complex. The molecular composition of the HBCT complex was found to be 1:1 (donor:acceptor) in all studied solvents based on continuous variation and photometric titration methods. In addition, the calculated formation constants from Benesi-Hildebrand equation recorded high values, especially in chloroform referring to the formation of stable HBCT complex. Infrared spectroscopy has been applied for the solid complex where formation of charge and proton transfer was proven in it. Moreover, 1H and 13C NMR spectroscopies were used to characterize the formed complex where charge and proton transfers were reconfirmed. Computational analysis included the use of GAMESS computations as a package of ChemBio3D Ultr12 program were applied for energy minimization and estimation of the stabilization energy for the produced complex. Also, geometrical parameters (bond lengths and bond angles) of the formed HBCT complex were computed and analyzed. Furthermore, Mullikan atomic charges, molecular potential energy surface, HOMO and LUMO molecular orbitals as well as assignment of the electronic spectra of the formed complex were presented. A full agreement between experimental and computational analysis has been found especially in the existence of the charge and proton transfers and the assignment of HOMO and LUMO molecular orbitals in the formed complex as

  3. 2.5D global-disk oscillation models of the Be shell star ζ Tauri. I. Spectroscopic and polarimetric analysis

    Science.gov (United States)

    Escolano, C.; Carciofi, A. C.; Okazaki, A. T.; Rivinius, T.; Baade, D.; Štefl, S.

    2015-04-01

    Context. A large number of Be stars exhibit intensity variations of their violet and red emission peaks in their H i lines observed in emission. This is the so-called V/R phenomenon, usually explained by the precession of a one-armed spiral density perturbation in the circumstellar disk. That global-disk oscillation scenario was confirmed, both observationally and theoretically, in the previous series of two papers analyzing the Be shell star ζ Tauri. The vertically averaged (2D) global-disk oscillation model used at the time was able to reproduce the V/R variations observed in Hα, as well as the spatially resolved interferometric data from AMBER/VLTI. Unfortunately, that model failed to reproduce the V/R phase of Br15 and the amplitude of the polarization variation, suggesting that the inner disk structure predicted by the model was incorrect. Aims: The first aim of the present paper is to quantify the temporal variations of the shell-line characteristics of ζ Tauri. The second aim is to better understand the physics underlying the V/R phenomenon by modeling the shell-line variations together with the V/R and polarimetric variations. The third aim is to test a new 2.5D disk oscillation model, which solves the set of equations that describe the 3D perturbed disk structure but keeps only the equatorial (i.e., 2D) component of the solution. This approximation was adopted to allow comparisons with the previous 2D model, and as a first step toward a future 3D model. Methods: We carried out an extensive analysis of ζ Tauri's spectroscopic variations by measuring various quantities characterizing its Balmer line profiles: red and violet emission peak intensities (for Hα, Hβ, and Br15), depth and asymmetry of the shell absorption (for Hβ, Hγ, and Hδ), and the respective position (i.e., radial velocity) of each component. We attempted to model the observed variations by implementing in the radiative transfer code HDUST the perturbed disk structure computed with a

  4. experimental analysis

    African Journals Online (AJOL)

    user

    which included measurements for the determination of the collector efficiency and ... (2012) studied the thermal performance of all-glass evacuated solar ... which features excellent solar radiation absorption and negligible reflection properties.

  5. [Spectroscopic characteristics of novel Psidium meroterpenoids isolated from guava leaves].

    Science.gov (United States)

    Ouyang, Wen; Zhu, Xiao-ai; Liu, Xiao-juan; Yie, Shu-min; Zhao, Litchao; Su, Lei; Cao, Yong

    2015-07-01

    Recently, novel Psidium meroterpenoids were reported in the guava leaves. According to careful analysis of the spectral data of literatures, the spectroscopic characteristics and biosynthetic pathway of Psidium meroterpenoids were summarized in this paper. The results showed that Psidium meroterpenoids had distinct spectroscopic features and reasonable biosynthetic routines, however the number order of carbon atoms was not consistent in the reported literatures. It was concluded that Psidium meroterpenoids were the characteristic chemical constituents of Psidium guajava Linn.

  6. Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene

    Science.gov (United States)

    Frey, E. Ramsey; Sygula, Andrzej; Hammer, Nathan I.

    2014-01-01

    This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

  7. DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide

    Science.gov (United States)

    Zacharias, Adway Ouseph; Varghese, Anitha; Akshaya, K. B.; Savitha, M. S.; George, Louis

    2018-04-01

    A novel triazole derivative 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide was synthesized and subjected to density functional theory (DFT) studies employing B3LYP/6-31+G(d,p) basis set. Characterization was done by FT-IR, Raman, mass, 1H NMR and 13C NMR spectroscopic analyses. The stability of the molecule was evaluated from NBO studies. Delocalization of electron charge density and hyper-conjugative interactions were accountable for the stability of the molecule. The dipole moment (μ), mean polarizabilty (△α) and first order hyperpolarizability (β) of the molecule were calculated. Molecular electrostatic potential studies, HOMO-LUMO and thermodynamic properties were also determined. HOMO and LUMO energies were experimentally determined by Cyclic Voltammetry.

  8. Advances in the indirect, descriptive, and experimental approaches to the functional analysis of problem behavior.

    Science.gov (United States)

    Wightman, Jade; Julio, Flávia; Virués-Ortega, Javier

    2014-05-01

    Experimental functional analysis is an assessment methodology to identify the environmental factors that maintain problem behavior in individuals with developmental disabilities and in other populations. Functional analysis provides the basis for the development of reinforcement-based approaches to treatment. This article reviews the procedures, validity, and clinical implementation of the methodological variations of functional analysis and function-based interventions. We present six variations of functional analysis methodology in addition to the typical functional analysis: brief functional analysis, single-function tests, latency-based functional analysis, functional analysis of precursors, and trial-based functional analysis. We also present the three general categories of function-based interventions: extinction, antecedent manipulation, and differential reinforcement. Functional analysis methodology is a valid and efficient approach to the assessment of problem behavior and the selection of treatment strategies.

  9. Nuclear spectroscopic studies in 162Yb

    International Nuclear Information System (INIS)

    Behrens, H.

    1980-01-01

    The decay of the highly excited 162 Yb nuclei formed in the reaction 150 Sm( 16 O,4n) 162 Yb to the ground state was studied using different gamma detectors and an electron spectrometer, a so called mini-orange. The isotope 162 Yb was moreover produced and spectroscoped by the beta-decay of 162 Lu. For the identification of decay cascades, which were passed after the fusion, and for the determination of the multipolarity of the contributing energy transitions a series of experiments took place: The excitation functions and the angular distributions of the emitted gamma radiation was measured, the conversion coefficients of important transitions were determined, and coincidence events between two detectors occasionally were registrated and analyzed. In the beta decay measurement an assignment of gamma transitions to 162 Yb followed due to the lifetime, under which they occured. The found states of 162 Yb upto spins of 22 h/2π and excitation energies above 5 MeV belong to five rotational bands. The yrast band shows a weak backbending. Corresponding to their spins and parities the bands can be reduced to intrinsic excitation of two quasineutrons. The analysis of the beta-decay of 162 Lu, which takes place from three states in 162 Lu, leads to the lowest levels of the gamma-vibrational band and the band head of the beta band. The microscopic interpretation of the rotational bands and the description of the backbending behaviour are as the interpretation of the states involved at the beta decay in agreement with experimental and theoretical results for neighbouring ytterbium isotopes. (orig.) [de

  10. Multidimensional Raman spectroscopic signature of sweat and its potential application to forensic body fluid identification.

    Science.gov (United States)

    Sikirzhytski, Vitali; Sikirzhytskaya, Aliaksandra; Lednev, Igor K

    2012-03-09

    This proof-of-concept study demonstrated the potential of Raman microspectroscopy for nondestructive identification of traces of sweat for forensic purposes. Advanced statistical analysis of Raman spectra revealed that dry sweat was intrinsically heterogeneous, and its biochemical composition varies significantly with the donor. As a result, no single Raman spectrum could adequately represent sweat traces. Instead, a multidimensional spectroscopic signature of sweat was built that allowed for the presentation of any single experimental spectrum as a linear combination of two fluorescent backgrounds and three Raman spectral components dominated by the contribution from lactate, lactic acid, urea and single amino acids. Copyright © 2011 Elsevier B.V. All rights reserved.

  11. Quantum mechanical, spectroscopic studies (FT-IR, FT-Raman, NMR, UV) and normal coordinates analysis on 3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide

    Science.gov (United States)

    Muthu, S.; Uma Maheswari, J.; Sundius, Tom

    2013-05-01

    Famotidine (3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide) is a histamine H2-receptor antagonist that inhibits stomach acid production, and it is commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD/GORD). Quantum chemical calculations of the equilibrium geometry of famotidine in the ground state were carried out using density functional theory (DFT/B3LYP) with the 6-311G(d,p) basis set. In addition, harmonic vibrational frequencies, infrared intensities and Raman activities were calculated at the same level of theory. A detailed interpretation of the infrared and Raman spectrum of the drug is also reported. Theoretical simulations of the FT-IR, and FT-Raman spectra of the title compound have been calculated. Good correlations between the experimental 1H and 13C NMR chemical shifts and calculated GIAO shielding tensors were found. The results of the energy and oscillator strength calculations by time-dependent density functional theory (TD-DFT) supplement the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The dipole moment, linear polarizability and first order hyperpolarizability values were also computed. The linear polarizability and first order hyperpolarizabilities of the studied molecule indicate that the compound is a good candidate for nonlinear optical materials.

  12. Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO, and molecular docking analysis of N-ethyl-N-nitrosourea, a potential anticancer agent

    Science.gov (United States)

    Singh, Priyanka; Islam, S. S.; Ahmad, Hilal; Prabaharan, A.

    2018-02-01

    Nitrosourea plays an important role in the treatment of cancer. N-ethyl-N-nitrosourea, also known as ENU, (chemical formula C3H7N3O2), is a highly potent mutagen. The chemical is an alkylating agent and acts by transferring the ethyl group of ENU to nucleobases (usually thymine) in nucleic acids. The molecular structure of N-ethyl-N-nitrosourea has been elucidated using experimental (FT-IR and FT-Raman) and theoretical (DFT) techniques. APT charges, Mulliken atomic charges, Natural bond orbital, Electrostatic potential, HOMO-LUMO and AIM analysis were performed to identify the reactive sites and charge transfer interactions. Furthermore, to evaluate the anticancer activity of ENU molecular docking studies were carried out against 2JIU protein.

  13. Experimental assessment of computer codes used for safety analysis of integral reactors

    Energy Technology Data Exchange (ETDEWEB)

    Falkov, A.A.; Kuul, V.S.; Samoilov, O.B. [OKB Mechanical Engineering, Nizhny Novgorod (Russian Federation)

    1995-09-01

    Peculiarities of integral reactor thermohydraulics in accidents are associated with presence of noncondensable gas in built-in pressurizer, absence of pumped ECCS, use of guard vessel for LOCAs localisation and passive RHRS through in-reactor HX`s. These features defined the main trends in experimental investigations and verification efforts for computer codes applied. The paper reviews briefly the performed experimental investigation of thermohydraulics of AST-500, VPBER600-type integral reactors. The characteristic of UROVEN/MB-3 code for LOCAs analysis in integral reactors and results of its verification are given. The assessment of RELAP5/mod3 applicability for accident analysis in integral reactor is presented.

  14. Synthesis and XRD, FT-IR vibrational, UV-vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis

    Science.gov (United States)

    Ahmad, Muhammad Saeed; Khalid, Muhammad; Shaheen, Muhammad Ashraf; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo; Shad, Hazoor Ahmad

    2018-04-01

    Heterocyclic compounds have potential applications in many fields of life. We synthesized novel tetra substituted imidazoles by four-component condensation of benzil, substituted aldehydes, substituted anilines and ammonium acetate as a source of ammonia and acetic acid as the solvent. Their chemical structures were resolved through X-ray crystallographic and spectroscopic (Fourier transform IR and UV-vis) techniques. In addition to experimental analysis, density functional theory (DFT) calculations at the B3LYP/6-311 + G(d,p) level were performed on 4-bromo-2-(1-(4-methoxyphenyl)-4,5-diphenyl-1H-imidazole-2-yl)phenol (1), 4-bromo-2-(1-(1-naphthalen-yl)-4,5-diphenyl-1H-imidazole-2-yl)phenol (2), and 2-(1-(2-chlorophenyl)-4,5-diphenyl-1-H-imidazole-2-yl)-6-methoxyphenol (3) to obtain the optimized geometry and spectroscopic (Fourier transform IR and UV-vis) and non-linear optical properties. Frontier molecular orbital analysis was performed at the Hartee-Fock/6-311+g(d,p) and DFT/B3LYP/6-311+G(d,p) levels of theory. Natural bond orbital (NBO) and UV-vis spectral analyses were performed at the M06-2X/6-31+G(d,p) and time-dependent DFT/B3LYP/6-311+G(d,p) levels, respectively. Overall, the DFT findings show good agreement with the experimental data. The hyper conjugative interaction network, which is responsible for the stability of compounds 1, 2 and 3 was explored by the NBO approach. The global reactivity parameters were explored with use of the energy of the frontier molecular orbitals. DFT calculations predict the first-order hyperpolarizabilities of compounds 1, 2 and 3 are 294.89 × 10-30, 219.45 × 10-30 and 146.77 × 10-30 esu, respectively. A two-state model was used to describe the non-linear optical properties of the compounds investigated.

  15. An Introduction to Sensitivity Analysis for Unobserved Confounding in Non-Experimental Prevention Research

    Science.gov (United States)

    Kuramoto, S. Janet; Stuart, Elizabeth A.

    2013-01-01

    Despite that randomization is the gold standard for estimating causal relationships, many questions in prevention science are left to be answered through non-experimental studies often because randomization is either infeasible or unethical. While methods such as propensity score matching can adjust for observed confounding, unobserved confounding is the Achilles heel of most non-experimental studies. This paper describes and illustrates seven sensitivity analysis techniques that assess the sensitivity of study results to an unobserved confounder. These methods were categorized into two groups to reflect differences in their conceptualization of sensitivity analysis, as well as their targets of interest. As a motivating example we examine the sensitivity of the association between maternal suicide and offspring’s risk for suicide attempt hospitalization. While inferences differed slightly depending on the type of sensitivity analysis conducted, overall the association between maternal suicide and offspring’s hospitalization for suicide attempt was found to be relatively robust to an unobserved confounder. The ease of implementation and the insight these analyses provide underscores sensitivity analysis techniques as an important tool for non-experimental studies. The implementation of sensitivity analysis can help increase confidence in results from non-experimental studies and better inform prevention researchers and policymakers regarding potential intervention targets. PMID:23408282

  16. Spectroscopic studies on surface reactions between minerals and reagents in flotation systems

    International Nuclear Information System (INIS)

    Giesekke, E.W.

    1981-01-01

    A study of the adsorbed species at the interface between the minerals and the aqueous solution is reported in the hope that it will contribute to a better understanding of selective mineral flotation by various reagents. The results of infrared spectroscopic studies are cited from the author's investigation on the fluorite-sodium oleate and fluorite-linoleate systems. Electron-spectroscopic techniques, e.g., electron spectroscopy for chemical analysis (ESCA) have also been useful in the identification of adsorbed species on mineral surfaces. Some experimental data from the literature are discussed. These studies have the disadvantage that they are not in situ investigations of the interface between the mineral and the aqueous solution. The potential use of other spectroscopic techniques are discussed, photo-acoustic, Raman, and electron-spin-resonance spectroscopy being considered as possible alternatives. It is suggested that the relatively small surface areas of minerals used in flotation (i.e. smaller than 2m 2 .g- 1 ) impose severe restrictions on the use of such techniques

  17. Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.

    Science.gov (United States)

    Uma Maheswari, J; Muthu, S; Sundius, Tom

    2014-04-05

    A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed. Copyright © 2014 Elsevier B.V. All rights reserved.

  18. Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

    Directory of Open Access Journals (Sweden)

    G. R. Ramkumaar

    2013-01-01

    Full Text Available A systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6-311++G(d,p, B3LYP/6-31G(d,p, and B3PW91/6-31G(d,p. Molecular equilibrium geometries, electronic energies, IR intensities, and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties such as HOMO and LUMO energies and were determined by time-dependent DFT (TD-DFT method. The geometrical, thermodynamical parameters, and absorption wavelengths were compared with the experimental data. The B3LYP/6-311++G(d,p-, B3LYP/6-31G(d,p-, and B3PW91/6-31G(d,p-based NMR calculation procedure was also done. It was used to assign the 13C and 1H NMR chemical shift of tenofovir.

  19. Analysis of experimental data on relativistic nuclear collisions in the Lobachevsky space

    International Nuclear Information System (INIS)

    Baldin, A.A.; Baldina, Eh.G.; Kladnitskaya, E.N.; Rogachevskij, O.V.

    2004-01-01

    Relativistic nuclear collisions are considered in terms of relative 4-velocity and rapidity space (the Lobachevsky space). The connection between geometric relations in the Lobachevsky space and measurable (experimentally determined) kinematic characteristics (transverse momentum, longitudinal rapidity, square relative 4-velocity b ik , etc.) is discussed. The experimental data obtained using the propane bubble chamber are analyzed on the basis of triangulation in the Lobachevsky space. General properties of relativistic invariants distributions characterizing the geometric position of particles in the Lobachevsky space are discussed. The transition energy region is considered on the basis of relativistic approach to experimental data on multiparticle processes. Possible applications of the obtained results for planning of experimental research and analysis of data on multiple particle production are discussed

  20. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

    Science.gov (United States)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen

    2015-05-01

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader's quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN (1Σ) and hydrideisocyanidezinc HZnNC (1Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]+ composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn+ (2Σ) and HCNZn+ (2Σ).

  1. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

    International Nuclear Information System (INIS)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen

    2015-01-01

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader’s quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN ( 1 Σ) and hydrideisocyanidezinc HZnNC ( 1 Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn] + composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn + ( 2 Σ) and HCNZn + ( 2 Σ)

  2. Growth, structure, Hirshfeld surface and spectroscopic properties of 2-amino-4-hydroxy-6-methylpyrimidinium-2,3-pyrazinedicorboxylate single crystal

    Science.gov (United States)

    Faizan, Mohd; Alam, Mohammad Jane; Afroz, Ziya; Rodrigues, Vítor Hugo Nunes; Ahmad, Shabbir

    2018-03-01

    The present work is focused on the crystal structure, vibrational spectroscopy and DFT calculations of hydrogen bonded 2,3-pyrazinedicorboxylic acid and 2-amino-4-hydroxy-6-methylpyrimidine (PDCA-.AHMP+) crystal. The crystal structure has been determined using single crystal X-ray diffraction analysis which shows that the crystal belongs to monoclinic space group P21/n. The PDCA-.AHMP+ crystal has been characterized by FTIR, FT-Raman and FT-NMR spectroscopic techniques. The FTIR and FT-Raman spectra of the complex have unique spectroscopic feature as compared with those of the starting material to confirm salt formation. The theoretical vibrational studies have been performed to understand the modes of the vibrations of asymmetric unit of the complex by DFT methods. Hirschfeld surface and 2D fingerprint plots analyses were carried out to investigate the intermolecular interactions and its contribution in the building of PDCA-.AHMP+ crystal. The experimental and simulated 13C and 1H NMR studies have assisted in structural analysis of PDCA-.AHMP+ crystal. The electronic spectroscopic properties of the complex were explored by the experimental as well as theoretical electronic spectra simulated using TD-DFT/IEF-PCM method at B3LYP/6-311++G (d,p) level of theory. In addition, frontier molecular orbitals, molecular electrostatic potential map (MEP) and nonlinear optical (NLO) properties using DFT method have been also presented.

  3. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen, E-mail: cbb@qf.uva.es [Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid (Spain)

    2015-05-14

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader’s quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN ({sup 1}Σ) and hydrideisocyanidezinc HZnNC ({sup 1}Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]{sup +} composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn{sup +} ({sup 2}Σ) and HCNZn{sup +} ({sup 2}Σ)

  4. Influence of the matrix composition in the Emission spectroscopic analysis of solutions with continuous nebulization of the sample and excitation of the spectrum in a high-frequency inductively coupled plasma discharge

    International Nuclear Information System (INIS)

    Zil'bershtein, K.I.; Kartasheva, M.A.; Mushkovich, G.N.

    1986-01-01

    Numerous investigations have shown that the emission spectroscopic analysis of solutions with the use of a high-frequency inductively coupled plasma discharge is characterized by the absence of an influence or the presence of a small influence of the matrix elements on the amplitudes of the analytical signals of the elements being determined and, consequently, on the results of an analysis. The influences of the first type include the influences of easily ionized elements, which, as we know, are very significant in spectroscopic analysis with the use of traditional sources for the excitation of the spectra (arcs, sparks, and flames). The influences of the second type include, in particular, the influences associated with changes in the viscosity and surface tension of the solutions as the concentration of the matrix elements in the solutions is increased. In order to obtain correct results from an analysis in the case of spectral interference, special methods for treating the spectra are used for the purpose of taking into account the background and the instances of superposition and establishing the true (''pure'') intensity of the analytical lines. Results are shown of the Determination of impurities in aqueous solutions of sodium Molybate Single Crystals (the concentration of Na 2 Mo 2 O 7 in the solution was 1 mg/ml). When the solutions being analyzed are diluted to a concentration of Na 2 Mo 2 O 7 equal to 1 mg/ml, good agreement between the results of the determination of vanadium (and other impurities) obtained with the use of reference solutions not containing the matrix elements and the results obtained with the use of reference solutions containing the matrix elements in the same concentrations as in the solutions being analyzed (1mg/ml) was guaranteed

  5. Model independent spectroscopic information from an analysis of peripheral direct radiative capture reaction and its application for an extrapolation of an astrophysical S-factor to stellar energies

    International Nuclear Information System (INIS)

    Igamov, S.B.; Tursunmuratov, T.M.; Yarmukhamedov, R.

    2003-01-01

    In this work, within the framework of the cluster potential approach we develop a method which can be used an independent source of getting information on the value of the nuclear vertex constant (NVC) (or respective asymptotical normalization coefficient (ANC)) from the analysis of the direct radiative capture cross section σ(E)(or the astrophysical S-factor S(E)) at extremely low energies by a model independent way as possible. The main idea of the proposed method is that at stellar energies peripheral direct radiative capture reaction of astrophysical interest proceeds mainly through the tail of the overlap integral, which is completely determined by the binding energy and the respective ANC (or NVC). The main advantage of the proposed method is that it allows us to determine both the absolute value of NVC (or ANC) and the astrophysical S-factor S(E) at solar energies (0-50 keV) by means of the analysis of the same experimental astrophysical S-factor S exp (E) in a correct self consistent way using the same potential both for the bound state and for scattering state. The method has been applied for an investigation of the direct radiative capture t(α, γ) 7 Li and 3 He(α, γ) 7 Be reactions at extremely low energies. At first, this method was used for analysis of the S exp (E) to determine values of the modulus squared of the NVC's (or the respective ANC's). The values of NVC's are presented. Then, the obtained NVC's are used by us for extrapolation of the S(E) of the reactions considered to stellar energies (E=0-50 keV) for the 3 He(α, γ) 7 Be reaction and for the t(α, γ) 7 Li reaction. The obtained results are compared with those other authors

  6. Analysis and presentation of experimental results with examples, problems and programs

    CERN Document Server

    Christodoulides, Costas

    2017-01-01

    This book is intended as a guide to the analysis and presentation of experimental results. It develops various techniques for the numerical processing of experimental data, using basic statistical methods and the theory of errors. After presenting basic theoretical concepts, the book describes the methods by which the results can be presented, both numerically and graphically. The book is divided into three parts, of roughly equal length, addressing the theory, the analysis of data, and the presentation of results. Examples are given and problems are solved using the Excel, Origin, Python and R software packages. In addition, programs in all four languages are made available to readers, allowing them to use them in analyzing and presenting the results of their own experiments. Subjects are treated at a level appropriate for undergraduate students in the natural sciences, but this book should also appeal to anyone whose work involves dealing with experimental results.

  7. Raman spectroscopic analysis of the carotenoid concentration in egg yolks depending on the feeding and housing conditions of the laying hens.

    Science.gov (United States)

    Hesterberg, Karoline; Schanzer, Sabine; Patzelt, Alexa; Sterry, Wolfram; Fluhr, Joachim W; Meinke, Martina C; Lademann, Jürgen; Darvin, Maxim E

    2012-01-01

    Resonance Raman spectroscopic measurements are suited to analyze the concentration of carotenoid antioxidants in biological samples. Previously, it has been shown that the carotenoid concentration of nutritional egg yolks has a direct influence on the carotenoid content of human skin in vivo. In the present study, resonance Raman spectroscopy was used to analyze the carotenoid concentration in the yolks of hen eggs, which were housed in battery cages or alternatively on free-range grassland. The egg yolks of hens, which had access to grassland, contained approximately double the amount of carotenoid concentration than the egg yolks of hens housed in battery cages (p egg yolks, depending on fodder, housing and weather conditions, were investigated. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Experimental display of Fourier analysis through the optical physics and its didatical utilization

    International Nuclear Information System (INIS)

    Oliveira, S.M.M. de.

    1983-01-01

    The properties of Fourier analysis through physical optics are displayed experimentally. Within physical optics topics that illustrate didactically Fourier analysis, a subject usually considered purely mathematical are selected. The most important properties of Fourier transform and their utilization in cleaning up images through spatial filtering are presented, in this way the properties of convolution to analyse image formation and characterize some diffraction patterns are also used. (Author) [pt

  9. Spectroscopic Parameters of Lumbar Intervertebral Disc Material

    Science.gov (United States)

    Terbetas, G.; Kozlovskaja, A.; Varanius, D.; Graziene, V.; Vaitkus, J.; Vaitkuviene, A.

    2009-06-01

    There are numerous methods of investigating intervertebral disc. Visualization methods are widely used in clinical practice. Histological, imunohistochemical and biochemical methods are more used in scientific research. We propose that a new spectroscopic investigation would be useful in determining intervertebral disc material, especially when no histological specimens are available. Purpose: to determine spectroscopic parameters of intervertebral disc material; to determine emission spectra common for all intervertebral discs; to create a background for further spectroscopic investigation where no histological specimen will be available. Material and Methods: 20 patients, 68 frozen sections of 20 μm thickness from operatively removed intervertebral disc hernia were excited by Nd:YAG microlaser STA-01-TH third harmonic 355 nm light throw 0, 1 mm fiber. Spectrophotometer OceanOptics USB2000 was used for spectra collection. Mathematical analysis of spectra was performed by ORIGIN multiple Gaussian peaks analysis. Results: In each specimen of disc hernia were found distinct maximal spectral peaks of 4 types supporting the histological evaluation of mixture content of the hernia. Fluorescence in the spectral regions 370-700 nm was detected in the disc hernias. The main spectral component was at 494 nm and the contribution of the components with the peak wavelength values at 388 nm, 412 nm and 435±5 nm were varying in the different groups of samples. In comparison to average spectrum of all cases, there are 4 groups of different spectral signatures in the region 400-500 nm in the patient groups, supporting a clinical data on different clinical features of the patients. Discussion and Conclusion: besides the classical open discectomy, new minimally invasive techniques of treating intervertebral disc emerge (PLDD). Intervertebral disc in these techniques is assessed by needle, no histological specimen is taken. Spectroscopic investigation via fiber optics through the

  10. Stratified spherical model for microwave imaging of the brain: Analysis and experimental validation of transmitted power

    DEFF Research Database (Denmark)

    Bjelogrlic, Mina; Volery, Maxime; Fuchs, Benjamin

    2018-01-01

    This work presents the analysis of power transmission of a radiating field inside the human head for microwave imaging applications. For this purpose, a spherical layered model composed of dispersive biological tissues is investigated in the range of (0.5–4) GHz and is confronted to experimental ...

  11. The Etymology of Basic Concepts in the Experimental Analysis of Behavior

    Science.gov (United States)

    Dinsmoor, James A.

    2004-01-01

    The origins of many of the basic concepts used in the experimental analysis of behavior can be traced to Pavlov's (1927/1960) discussion of unconditional and conditional reflexes in the dog, but often with substantial changes in meaning (e.g., stimulus, response, and reinforcement). Other terms were added by Skinner (1938/1991) to describe his…

  12. F.E. analysis of seismic isolators: comparison with experimental results

    International Nuclear Information System (INIS)

    Fuller, K.N.G.; Gough, J.; Ahmadi, H.R.

    1998-01-01

    Analysis of seismic isolators is performed by the ABAQUS code. The force deformation behaviour of a circular layer of rubber bonded to rigid surface was investigated. This model is chosen because of its simplicity and the relatively short processing time required. A 3-dimensional model was used for finite element calculations. Comparison of calculated values with experimental results is shown

  13. Tribology of skin : review and analysis of experimental results for the friction coefficient of human skin

    NARCIS (Netherlands)

    Derler, S.; Gerhardt, L.C.

    2012-01-01

    In this review, we discuss the current knowledge on the tribology of human skin and present an analysis of the available experimental results for skin-friction coefficients. Starting with an overview on the factors influencing the friction behaviour of skin, we discuss the up-to-date existing

  14. Experimental Demonstration and Theoretical Analysis of Slow Light in a Semiconductor Waveguide at GHz Frequencies

    DEFF Research Database (Denmark)

    Mørk, Jesper; Kjær, Rasmus; Poel, Mike van der

    2005-01-01

    Experimental demonstration and theoretical analysis of slow light in a semiconductor waveguide at GHz frequencies slow-down of light by a factor of two in a semiconductor waveguide at room temperature with a bandwidth of 16.7 GHz using the effect of coherent pulsations of the carrier density...

  15. Experimental determination of the fluid velocity by spectral analysis of temperature fluctuations

    International Nuclear Information System (INIS)

    Foucrier, M.J.; Faya, A.J.G.

    1988-12-01

    Local velocities of turbulent closed channel flow were measured applying the noise analysis technique to signals coming from two sensors separated by a know distance. Good agreement was found when comparing experimental data to more accurate measurements. Ranges of Reynolds number and thermocouple spacial separation are recommended. (author) [pt

  16. Numerical and on-site experimental dynamic analysis of the Italian PEC fast reactor building

    International Nuclear Information System (INIS)

    Castoldi, A.; Muzzi, F.; Orsi, R.; Panzeri, P.; Pezzoli, P.; Ruggeri, G.; Martelli, A.; Masoni, P.; Brancati, V.

    1988-01-01

    On-site dynamic tests and three-dimensional numerical analysis have been performed by ISMES on behalf of ENEA on the building of the Italian PEC fast reactor test facility. These studies aimed at evaluating the safety margins in the PEC reactor seismic analysis and at providing data for the optimization of the PEC seismic monitoring system. The paper describes the on-site dynamic tests carried out using various excitation methods (two eccentric back-rotating-mass mechanical vibrator, blasting in bore-hole and hydraulic actuators at the building foundations). It highlights the purposes of the four tests campaigns performed at various construction stages and reports the main experimental results. In connection with the experimental tests, a detailed 3D finite element model was set up for fixed base analysis; from the results of the 3D model a simplified equivalent model of the structure was then derived for soil-structure interaction analysis. The mathematical model was validated and calibrated by using the results of the experimental dynamic tests. The main numerical results and the comparisons with the experimental data are presented. (author)

  17. Reflections on the glass ceiling: women in the experimental analysis of behavior.

    Science.gov (United States)

    Odum, A L

    2000-01-01

    McSweeney and Swindell (1998) sought to determine whether men and women are treated equitably in the experimental analysis of behavior. They purported to show that women participate less in the Journal of the Experimental Analysis of Behavior than in similar journals and that the participation of women decreases with increases in selectivity. Their data were difficult to interpret, however, because they did not present the variability in the mean data drawn from different individuals over time. My analyses were not in accord with their conclusions. When the percentage of associate editors who are women was considered along with the mean percentages McSweeney and Swindell reported for other measures, participation did not systematically decrease with increases in selectivity in recent years. As quantified in terms of their number of publications in the Journal of the Experimental Analysis of Behavior, women who were editorial board members and associate editors were not more highly selected than their male counterparts. Finally, in the recent period from 1996 to 1998, although women submitted fewer manuscripts to the journal, rejection ratios did not differ for men and women. Efforts to increase the participation of women in the experimental analysis of behavior may best be directed toward recruitment and retention rather than some of the suggestions proposed by McSweeney and Swindell (1998), which could inadvertently create different standards for women's work.

  18. Spectroscopic studies on colloid-borne uranium

    International Nuclear Information System (INIS)

    Ulrich, K.U.; Weiss, S.; Foerstendorf, H.; Brendler, V.; Zaenker, H.; Rossberg, A.; Scheinost, A.C.

    2005-01-01

    Full text of publication follows: Information on molecular speciation provides a basis for the reliable assessment of actinide migration in the environment. We use several methods for the separation of colloids from liquids (e.g. ultracentrifugation, ultrafiltration) in combination with spectroscopic techniques (EXAFS, ATR-FTIR, Moessbauer) and modeling of surface complexation reactions. This enables us to investigate the speciation of colloid-borne uranium in waters occurring in or escaping from abandoned uranium mines during the remediation process. Mine flooding was simulated on a 100 L scale by mixing acid mine water of elevated U concentration with oxic, near-neutral groundwater until pH ∼ 5.5 was reached. The freshly formed colloids adsorbed 95% of the total uranium and consisted mainly of 2-line ferri-hydrite (Fh) besides traces of aluminum, sulfur, silica, and carbon compounds. EXAFS analysis at the U-LIII absorption edge suggested a bidentate surface complex of UO 2 2+ on FeO 6 octahedra, but two minor backscattering contributions in close vicinity to the absorber remained unexplained. Since only Al could be excluded as backscattering atom, we studied U sorption on Fh at pH 5.5 in presence and in absence of sulfate, silicate, and atmospheric CO 2 to clarify the bond structure. EXAFS showed the unknown backscattering contributions in all the sorption samples regardless of the presence or absence of the tested components. Contrary to structural models proposed in the literature, bi-dentately complexed carbonate ligands do not explain our experimental EXAFS data. But ATR-IR spectra showed that U-carbonato complexes must be involved in the sorption of uranyl on Fh. These results are not contradictory if the carbonate ligands were bound mono-dentately. Nevertheless, carbon cannot act as backscattering atom in carbonate-free samples prepared in N 2 atmosphere. We propose a new structural model including exclusively Fe, H, and O atoms in which the bi

  19. Nuclear data for geophysical spectroscopic logging

    International Nuclear Information System (INIS)

    Schweitzer, J.S.; Hertzog, R.C.; Soran, P.D.

    1987-01-01

    Nuclear geochemical analysis requires the quantitative measurement of elemental concentrations of trace elements, as well as major elements in widely varying concentrations. This requirement places extreme demands on the quality of the spectroscopic measurements, data rates, and relating observed γ-ray intensities to the original elemental concentration. The relationship between γ-ray intensities and elemental concentration is critically dependent on the specific reaction cross sections and their uncertainties. The elements of highest priority for subsurface geochemical analysis are considered with respect to the importance of competing reactions and the neutron energy regions that are most significant. (author)

  20. Financial analysis of experimental releases conducted at Glen Canyon Dam during water years 2006 through 2010.

    Energy Technology Data Exchange (ETDEWEB)

    Poch, L. A.; Veselka, T. D.; Palmer, C. S.; Loftin, S.; Osiek, B. (Decision and Information Sciences); (Western Area Power Administration, Colorado River Storage Project Management Center)

    2011-08-22

    Because of concerns about the impact that Glen Canyon Dam (GCD) operations were having on downstream ecosystems and endangered species, the Bureau of Reclamation (Reclamation) conducted an Environmental Impact Statement (EIS) on dam operations (DOE 1996). New operating rules and management goals for GCD that had been specified in the Record of Decision (ROD) (Reclamation 1996) were adopted in February 1997. In addition to issuing new operating criteria, the ROD mandated experimental releases for the purpose of conducting scientific studies. A report released in January 2011 examined the financial implications of the experimental flows that were conducted at the GCD from 1997 to 2005. This report continues the analysis and examines the financial implications of the experimental flows conducted at the GCD from 2006 to 2010. An experimental release may have either a positive or negative impact on the financial value of energy production. This study estimates the financial costs of experimental releases, identifies the main factors that contribute to these costs, and compares the interdependencies among these factors. An integrated set of tools was used to compute the financial impacts of the experimental releases by simulating the operation of the GCD under two scenarios, namely, (1) a baseline scenario that assumes both that operations comply with the ROD operating criteria and the experimental releases that actually took place during the study period, and (2) a 'without experiments' scenario that is identical to the baseline scenario of operations that comply with the GCD ROD, except it assumes that experimental releases did not occur. The Generation and Transmission Maximization (GTMax) model was the main simulation tool used to dispatch GCD and other hydropower plants that comprise the Salt Lake City Area Integrated Projects (SLCA/IP). Extensive data sets and historical information on SLCA/IP powerplant characteristics, hydrologic conditions, and Western