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Sample records for 2d ir spectrum

  1. Ultrafast 2D IR microscopy

    PubMed Central

    Baiz, Carlos R.; Schach, Denise; Tokmakoff, Andrei

    2014-01-01

    We describe a microscope for measuring two-dimensional infrared (2D IR) spectra of heterogeneous samples with μm-scale spatial resolution, sub-picosecond time resolution, and the molecular structure information of 2D IR, enabling the measurement of vibrational dynamics through correlations in frequency, time, and space. The setup is based on a fully collinear “one beam” geometry in which all pulses propagate along the same optics. Polarization, chopping, and phase cycling are used to isolate the 2D IR signals of interest. In addition, we demonstrate the use of vibrational lifetime as a contrast agent for imaging microscopic variations in molecular environments. PMID:25089490

  2. Ultrafast 2D-IR spectroelectrochemistry of flavin mononucleotide

    NASA Astrophysics Data System (ADS)

    El Khoury, Youssef; Van Wilderen, Luuk J. G. W.; Bredenbeck, Jens

    2015-06-01

    We demonstrate the coupling of ultrafast two-dimensional infrared (2D-IR) spectroscopy to electrochemistry in solution and apply it to flavin mononucleotide, an important cofactor of redox proteins. For this purpose, we designed a spectroelectrochemical cell optimized for 2D-IR measurements in reflection and measured the time-dependent 2D-IR spectra of the oxidized and reduced forms of flavin mononucleotide. The data show anharmonic coupling and vibrational energy transfer between different vibrational modes in the two redox species. Such information is inaccessible with redox-controlled steady-state FTIR spectroscopy. The wide range of applications offered by 2D-IR spectroscopy, such as sub-picosecond structure determination, IR band assignment via energy transfer, disentangling reaction mixtures through band connectivity in the 2D spectra, and the measurement of solvation dynamics and chemical exchange can now be explored under controlled redox potential. The development of this technique furthermore opens new horizons for studying the dynamics of redox proteins.

  3. Ultrafast 2D-IR spectroelectrochemistry of flavin mononucleotide.

    PubMed

    El Khoury, Youssef; Van Wilderen, Luuk J G W; Bredenbeck, Jens

    2015-06-01

    We demonstrate the coupling of ultrafast two-dimensional infrared (2D-IR) spectroscopy to electrochemistry in solution and apply it to flavin mononucleotide, an important cofactor of redox proteins. For this purpose, we designed a spectroelectrochemical cell optimized for 2D-IR measurements in reflection and measured the time-dependent 2D-IR spectra of the oxidized and reduced forms of flavin mononucleotide. The data show anharmonic coupling and vibrational energy transfer between different vibrational modes in the two redox species. Such information is inaccessible with redox-controlled steady-state FTIR spectroscopy. The wide range of applications offered by 2D-IR spectroscopy, such as sub-picosecond structure determination, IR band assignment via energy transfer, disentangling reaction mixtures through band connectivity in the 2D spectra, and the measurement of solvation dynamics and chemical exchange can now be explored under controlled redox potential. The development of this technique furthermore opens new horizons for studying the dynamics of redox proteins.

  4. Transient 2D IR spectroscopy of charge injection in dye-sensitized nanocrystalline thin films.

    PubMed

    Xiong, Wei; Laaser, Jennifer E; Paoprasert, Peerasak; Franking, Ryan A; Hamers, Robert J; Gopalan, Padma; Zanni, Martin T

    2009-12-23

    We use nonlinear 2D IR spectroscopy to study TiO(2) nanocrystalline thin films sensitized with a Re dye. We find that the free electron signal, which often obscures the vibrational features in the transient absorption spectrum, is not observed in the 2D IR spectra. Its absence allows the vibrational features of the dye to be much better resolved than with the typical IR absorption probe. We observe multiple absorption bands but no cross peaks in the 2D IR spectra, which indicates that the dyes have at least three conformations. Furthermore, by using a pulse sequence in which we initiate electron transfer in the middle of the infrared pulse train, we are able to assign the excited state features by correlating them to the ground state vibrational modes and determine that the three conformations have different time scales and cross sections for electron injection. 2D IR spectroscopy is proving to be very useful in disentangling overlapping structural distributions in biological and chemical physics processes. These experiments demonstrate that nonlinear infrared probes are also a powerful new tool for studying charge transfer at interfaces.

  5. Water of Hydration Dynamics in Minerals Gypsum and Bassanite: Ultrafast 2D IR Spectroscopy of Rocks.

    PubMed

    Yan, Chang; Nishida, Jun; Yuan, Rongfeng; Fayer, Michael D

    2016-08-01

    Water of hydration plays an important role in minerals, determining their crystal structures and physical properties. Here ultrafast nonlinear infrared (IR) techniques, two-dimensional infrared (2D IR) and polarization selective pump-probe (PSPP) spectroscopies, were used to measure the dynamics and disorder of water of hydration in two minerals, gypsum (CaSO4·2H2O) and bassanite (CaSO4·0.5H2O). 2D IR spectra revealed that water arrangement in freshly precipitated gypsum contained a small amount of inhomogeneity. Following annealing at 348 K, water molecules became highly ordered; the 2D IR spectrum became homogeneously broadened (motional narrowed). PSPP measurements observed only inertial orientational relaxation. In contrast, water in bassanite's tubular channels is dynamically disordered. 2D IR spectra showed a significant amount of inhomogeneous broadening caused by a range of water configurations. At 298 K, water dynamics cause spectral diffusion that sampled a portion of the inhomogeneous line width on the time scale of ∼30 ps, while the rest of inhomogeneity is static on the time scale of the measurements. At higher temperature, the dynamics become faster. Spectral diffusion accelerates, and a portion of the lower temperature spectral diffusion became motionally narrowed. At sufficiently high temperature, all of the dynamics that produced spectral diffusion at lower temperatures became motionally narrowed, and only homogeneous broadening and static inhomogeneity were observed. Water angular motions in bassanite exhibit temperature-dependent diffusive orientational relaxation in a restricted cone of angles. The experiments were made possible by eliminating the vast amount of scattered light produced by the granulated powder samples using phase cycling methods. PMID:27385320

  6. Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O.

    PubMed

    Auer, B; Kumar, R; Schmidt, J R; Skinner, J L

    2007-09-01

    We present improvements on our previous approaches for calculating vibrational spectroscopy observables for the OH stretch region of dilute HOD in liquid D2O. These revised approaches are implemented to calculate IR and isotropic Raman spectra, using the SPC/E simulation model, and the results are in good agreement with experiment. We also calculate observables associated with three-pulse IR echoes: the peak shift and 2D-IR spectrum. The agreement with experiment for the former is improved over our previous calculations, but discrepancies between theory and experiment still exist. Using our proposed definition for hydrogen bonding in liquid water, we decompose the distribution of frequencies in the OH stretch region in terms of subensembles of HOD molecules with different local hydrogen-bonding environments. Such a decomposition allows us to make the connection with experiments and calculations on water clusters and more generally to understand the extent of the relationship between transition frequency and local structure in the liquid.

  7. 2D IR spectra of cyanide in water investigated by molecular dynamics simulations

    USGS Publications Warehouse

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

    2013-01-01

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

  8. Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores

    DOE PAGES

    Burris, Paul C.; Laage, Damien; Thompson, Ward H.

    2016-05-20

    Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this Paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D2O is considered. An empirical mapping approach is usedmore » to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. Lastly, the simulated spectra indicate that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.« less

  9. Simplified and economical 2D IR spectrometer design using a dual acousto-optic modulator.

    PubMed

    Skoff, David R; Laaser, Jennifer E; Mukherjee, Sudipta S; Middleton, Chris T; Zanni, Martin T

    2013-08-30

    Over the last decade two-dimensional infrared (2D IR) spectroscopy has proven to be a very useful extension of infrared spectroscopy, yet the technique remains restricted to a small group of specialized researchers because of its experimental complexity and high equipment cost. We report on a spectrometer that is compact, mechanically robust, and is much less expensive than previous designs because it uses a single pixel MCT detector rather than an array detector. Moreover, each axis of the spectrum can be collected in either the time or frequency domain via computer programming. We discuss pulse sequences for scanning the probe axis, which were not previously possible. We present spectra on metal carbonyl compounds at 5 µm and a model peptide at 6 µm. Data collection with a single pixel MCT takes longer than using an array detector, but publishable quality data are still achieved with only a few minutes of averaging.

  10. Simplified and economical 2D IR spectrometer design using a dual acousto-optic modulator

    NASA Astrophysics Data System (ADS)

    Skoff, David R.; Laaser, Jennifer E.; Mukherjee, Sudipta S.; Middleton, Chris T.; Zanni, Martin T.

    2013-08-01

    Over the last decade two-dimensional infrared (2D IR) spectroscopy has proven to be a very useful extension of infrared spectroscopy, yet the technique remains restricted to a small group of specialized researchers because of its experimental complexity and high equipment cost. We report on a spectrometer that is compact, mechanically robust, and is much less expensive than previous designs because it uses a single pixel MCT detector rather than an array detector. Moreover, each axis of the spectrum can be collected in either the time or frequency domain via computer programming. We discuss pulse sequences for scanning the probe axis, which were not previously possible. We present spectra on metal carbonyl compounds at 5 μm and a model peptide at 6 μm. Data collection with a single pixel MCT takes longer than using an array detector, but publishable quality data are still achieved with only a few minutes of averaging.

  11. Estimating 2-D vector velocities using multidimensional spectrum analysis.

    PubMed

    Oddershede, Niels; Løvstakken, Lasse; Torp, Hans; Jensen, Jørgen Arendt

    2008-08-01

    Wilson (1991) presented an ultrasonic wideband estimator for axial blood flow velocity estimation through the use of the 2-D Fourier transform. It was shown how a single velocity component was concentrated along a line in the 2-D Fourier space, where the slope was given by the axial velocity. Later, it was shown that this approach could also be used for finding the lateral velocity component by also including a lateral sampling. A single velocity component would then be concentrated along a plane in the 3-D Fourier space, tilted according to the 2 velocity components. This paper presents 2 new velocity estimators for finding both the axial and lateral velocity components. The estimators essentially search for the plane in the 3- D Fourier space, where the integrated power spectrum is largest. The first uses the 3-D Fourier transform to find the power spectrum, while the second uses a minimum variance approach. Based on this plane, the axial and lateral velocity components are estimated. Several phantom measurements, for flow-to-depth angles of 60, 75, and 90 degrees, were performed. Multiple parallel lines were beamformed simultaneously, and 2 different receive apodization schemes were tried. The 2 estimators were then applied to the data. The axial velocity component was estimated with an average standard deviation below 2.8% of the peak velocity, while the average standard deviation of the lateral velocity estimates was between 2.0% and 16.4%. The 2 estimators were also tested on in vivo data from a transverse scan of the common carotid artery, showing the potential of the vector velocity estimation method under in vivo conditions. PMID:18986918

  12. 2D IR spectroscopy at 100 kHz utilizing a Mid-IR OPCPA laser source.

    PubMed

    Luther, Bradley M; Tracy, Kathryn M; Gerrity, Michael; Brown, Susannah; Krummel, Amber T

    2016-02-22

    We present a 100 kHz 2D IR spectrometer. The system utilizes a ytterbium all normal dispersion fiber oscillator as a common source for the pump and seed beams of a MgO:PPLN OPCPA. The 1030 nm OPCPA pump is generated by amplification of the oscillator in cryocooled Yb:YAG amplifiers, while the 1.68 μm seed is generated in a OPO pumped by the oscillator. The OPCPA outputs are used in a ZGP DFG stage to generate 4.65 μm pulses. A mid-IR pulse shaper delivers pulse pairs to a 2D IR spectrometer allowing for data collection at 100 kHz. PMID:26907062

  13. Isotope-Labeled Amyloids via Synthesis, Expression, and Chemical Ligation for Use in FTIR, 2D IR, and NMR Studies.

    PubMed

    Zhang, Tianqi O; Grechko, Maksim; Moran, Sean D; Zanni, Martin T

    2016-01-01

    This chapter provides protocols for isotope-labeling the human islet amyloid polypeptide (hIAPP or amylin) involved in type II diabetes and γD-crystallin involved in cataract formation. Because isotope labeling improves the structural resolution, these protocols are useful for experiments using Fourier transform infrared (FTIR), two-dimensional infrared (2D IR), and NMR spectroscopies. Our research group specializes in using 2D IR spectroscopy and isotope labeling. 2D IR spectroscopy provides structural information by measuring solvation from 2D diagonal lineshapes and vibrational couplings from cross peaks. Infrared spectroscopy can be used to study kinetics, membrane proteins, and aggregated proteins. Isotope labeling provides greater certainty in the spectral assignment, which enables new structural insights that are difficult to obtain with other methods. For amylin, we provide a protocol for (13)C/(18)O labeling backbone carbonyls at one or more desired amino acids in order to obtain residue-specific structural resolution. We also provide a protocol for expressing and purifying amylin from E. coli, which enables uniform (13)C or (13)C/(15)N labeling. Uniform labeling is useful for measuring the monomer infrared spectrum in an amyloid oligomer or fiber as well as amyloid protein bound to another polypeptide or protein, such as a chaperone or an inhibitor. In addition, our expression protocol results in 2-2.5 mg of amylin peptide per 1 L cell culture, which is a high enough yield to straightforwardly obtain the 2-10 mg needed for high resolution and solid-state NMR experiments. Finally, we provide a protocol to isotope-label either of the two domains of γD-crystallin using expressed protein ligation. Domain labeling makes it possible to resolve the structures of the two halves of the protein in FTIR and 2D IR spectra. With modifications, these strategies and protocols for isotope labeling can be applied to other amyloid polypeptides and proteins.

  14. Discrimination of five species of Fritillaria and its extracts by FT-IR and 2D-IR

    NASA Astrophysics Data System (ADS)

    Li, Dan; Jin, Zhexiong; Zhou, Qun; Chen, Jianbo; Lei, Yu; Sun, Suqin

    2010-06-01

    Bulbus Fritillariae (in Chinese named Beimu), referred to the bulbs of several Fritillaria species ( Liliaceae), is a commonly used anti-tussive and expectorant herb in traditional Chinese medicine (TCM) for more than 2000 years. The objective of this study is to discriminate five species of Beimu herbs and their total alkaloid extracts by Fourier transform infrared spectroscopy (FT-IR), second derivative infrared spectroscopy, and two-dimensional correlation infrared spectroscopy (2D-IR) under thermal perturbation. The structural information of the samples indicated that, Beimu and their extract residues contain a large amount of starch, since some characteristic absorption peaks of the starch, such as 1158, 1080, 1015 and 987 cm -1 can be observed. Further more, the characteristic absorption peaks of the sulfate which arouse at 1120 ± 5 and 618 cm -1 in the IR spectra of Beimu aqueous extracts can be find. This validated that people used the sulfur fumigation method in the processing. The macroscopical fingerprint characters of FT-IR and 2D-IR spectra can not only provide the information of main chemical constituents in medicinal materials and their different extracts, but also compare the components differences among the similar samples. In conclusion, the multi-steps IR macro-fingerprint method is rapid, effective, visual and accurate for pharmaceutical research.

  15. Rapid discrimination of extracts of Chinese propolis and poplar buds by FT-IR and 2D IR correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Wu, Yan-Wen; Sun, Su-Qin; Zhao, Jing; Li, Yi; Zhou, Qun

    2008-07-01

    The extract of Chinese propolis (ECP) has recently been adulterated with that of poplar buds (EPB), because most of ECP is derived from the poplar plant, and ECP and EPB have almost identical chemical compositions. It is very difficult to differentiate them by using the chromatographic methods such as high performance liquid chromatography (HPLC) and gas chromatography (GC). Therefore, how to effectively discriminate these two mixtures is a problem to be solved urgently. In this paper, a rapid method for discriminating ECP and EPB was established by the Fourier transform infrared (FT-IR) spectra combined with the two-dimensional infrared correlation (2D IR) analysis. Forty-three ECP and five EPB samples collected from different areas of China were analyzed by the FT-IR spectroscopy. All the ECP and EPB samples tested show similar IR spectral profiles. The significant differences between ECP and EPB appear in the region of 3000-2800 cm -1 of the spectra. Based on such differences, the two species were successfully classified with the soft independent modeling of class analogy (SIMCA) pattern recognition technique. Furthermore, these differences were well validated by a series of temperature-dependent dynamic FT-IR spectra and the corresponding 2D IR plots. The results indicate that the differences in these two natural products are caused by the amounts of long-chain alkyl compounds (including long-chain alkanes, long-chain alkyl esters and long chain alkyl alcohols) in them, rather than the flavonoid compounds, generally recognized as the bioactive substances of propolis. There are much more long-chain alkyl compounds in ECP than those in EPB, and the carbon atoms of the compounds in ECP remain in an order Z-shaped array, but those in EPB are disorder. It suggests that FT-IR and 2D IR spectroscopy can provide a valuable method for the rapid differentiation of similar natural products, ECP and EPB. The IR spectra could directly reflect the integrated chemical

  16. 2D IR Spectroscopy using Four-Wave Mixing, Pulse Shaping, and IR Upconversion: A Quantitative Comparison

    PubMed Central

    Rock, William; Li, Yun-Liang; Pagano, Philip; Cheatum, Christopher M.

    2013-01-01

    Recent technological advances have led to major changes in the apparatuses used to collect 2D IR spectra. Pulse shaping offers several advantages including rapid data collection, inherent phase stability, and phase cycling capabilities. Visible array detection via upconversion allows the use of visible detectors that are cheaper, faster, more sensitive, and less noisy than IR detectors. However, despite these advantages, many researchers are reluctant to implement these technologies. Here we present a quantitative study of the S/N of 2D IR spectra collected with a traditional four-wave mixing (FWM) apparatus, with a pulse shaping apparatus, and with visible detection via upconversion to address the question of whether or not weak chromophores at low concentrations are still accessible with such an apparatus. We find that the enhanced averaging capability of the pulse shaping apparatus enables the detection of small signals that would be challenging to measure even with the traditional FWM apparatus, and we demonstrate this ability on a sample of cyanylated dihydrofolate reductase (DHFR). PMID:23687988

  17. Dye aggregation identified by vibrational coupling using 2D IR spectroscopy

    SciTech Connect

    Oudenhoven, Tracey A.; Laaser, Jennifer E.; Zanni, Martin T.; Joo, Yongho; Gopalan, Padma

    2015-06-07

    We report that a model dye, Re(CO){sub 3}(bypy)CO{sub 2}H, aggregates into clusters on TiO{sub 2} nanoparticles regardless of our preparation conditions. Using two-dimensional infrared (2D IR) spectroscopy, we have identified characteristic frequencies of monomers, dimers, and trimers. A comparison of 2D IR spectra in solution versus those deposited on TiO{sub 2} shows that the propensity to dimerize in solution leads to higher dimer formation on TiO{sub 2}, but that dimers are formed even if there are only monomers in solution. Aggregates cannot be washed off with standard protocols and are present even at submonolayer coverages. We observe cross peaks between aggregates of different sizes, primarily dimers and trimers, indicating that clusters consist of microdomains in close proximity. 2D IR spectroscopy is used to draw these conclusions from measurements of vibrational couplings, but if molecules are close enough to be vibrationally coupled, then they are also likely to be electronically coupled, which could alter charge transfer.

  18. Amide I'-II' 2D IR spectroscopy provides enhanced protein secondary structural sensitivity.

    PubMed

    Deflores, Lauren P; Ganim, Ziad; Nicodemus, Rebecca A; Tokmakoff, Andrei

    2009-03-11

    We demonstrate how multimode 2D IR spectroscopy of the protein amide I' and II' vibrations can be used to distinguish protein secondary structure. Polarization-dependent amide I'-II' 2D IR experiments on poly-l-lysine in the beta-sheet, alpha-helix, and random coil conformations show that a combination of amide I' and II' diagonal and cross peaks can effectively distinguish between secondary structural content, where amide I' infrared spectroscopy alone cannot. The enhanced sensitivity arises from frequency and amplitude correlations between amide II' and amide I' spectra that reflect the symmetry of secondary structures. 2D IR surfaces are used to parametrize an excitonic model for the amide I'-II' manifold suitable to predict protein amide I'-II' spectra. This model reveals that the dominant vibrational interaction contributing to this sensitivity is a combination of negative amide II'-II' through-bond coupling and amide I'-II' coupling within the peptide unit. The empirically determined amide II'-II' couplings do not significantly vary with secondary structure: -8.5 cm(-1) for the beta sheet, -8.7 cm(-1) for the alpha helix, and -5 cm(-1) for the coil.

  19. Water dynamics in salt solutions studied with ultrafast two-dimensional infrared (2D IR) vibrational echo spectroscopy.

    PubMed

    Fayer, Michael D; Moilanen, David E; Wong, Daryl; Rosenfeld, Daniel E; Fenn, Emily E; Park, Sungnam

    2009-09-15

    with another pulse, the local oscillator. Heterodyne detection provides phase and amplitude information, which are both necessary to perform the two Fourier transforms that take the data from the time domain to a two-dimensional frequency domain spectrum. The time dependence of a series of 2D IR vibrational echo spectra provides direct information on system dynamics. Here, we use two types of 2D IR vibrational echo experiments to examine the influence that charged species have on water hydrogen-bond dynamics. Solutions of NaBr and NaBF(4) are studied. The NaBr solutions are studied as a function of the concentration using vibrational echo measurements of spectral diffusion and polarization-selective IR pump-probe measurements of orientational relaxation. Both types of measurements show the slowing of hydrogen-bond network structural evolution with an increasing salt concentration. NaBF(4) is studied using vibrational echo chemical-exchange spectroscopy. In these experiments, it is possible to directly observe the chemical exchange of water molecules switching their hydrogen-bond partners between BF(4)(-) and other water molecules. The results demonstrate that water interacting with ions has slower hydrogen-bond dynamics than pure water, but the slowing is a factor of 3 or 4 rather than orders of magnitude.

  20. [Study on the IR and UV dual-spectrum radiation].

    PubMed

    Chen, Z; Zhu, Q; Xu, S; Wan, S

    2000-06-01

    The article gives a method to produce dual spectrum radiation in IR and UV. Relying on theoretical analysis, the relative data are computed, some atomic materials are selected and added to a double-base propellants. When the UV pyrotechnics is ignited together with traditional IR pyrotechnics, the spectrum of IR and UV is emitted at the same time. The final measuring curves show that all results are satisfying.

  1. Nonlinear 2D-IR spectroscopy as a tool to study peptide dynamics

    NASA Astrophysics Data System (ADS)

    Hamm, Peter

    2000-03-01

    The structure of bio-macromolecules (peptides, proteins, enzymes and DNA) crucially defines their function and it is the enormous progress in structure-sensitive methods (NMR, x-ray) which has lead to an extremely detailed microscopic understanding of reactions in biological systems. Our knowledge on the dynamics of these structures, which presumably is as important for the function as the structure itself, is essentially based on computer simulations with essentially no or very indirect experimental feedback. Nonlinear 2D vibrational spectroscopy (2D-IR) on the amide I mode of small globular peptides has been demonstrated recently and a detailed relationship between the static 3D structure and the strength of cross peaks has been established (in analogy to COSY in 2D-NMR spectroscopy). An extension of this technique allows to observe equilibrium fluctuations of model helices by incorporating an additional population period (i.e. 'mixing time'), giving rise to spectral diffusion of the diagonal peaks and incoherent population transfer between excitonic states (the latter being equivalent to the nuclear Overhauser effect, NOESY). In contrast to spin transitions, however, the processes are not in the 'motional narrowing limit' (i. e. τ_c>=T_2) so that the timescales of protein fluctuation can be measured directly on a picosecond timescale and in a site specific manner.

  2. The structure of salt bridges between Arg(+) and Glu(-) in peptides investigated with 2D-IR spectroscopy: Evidence for two distinct hydrogen-bond geometries.

    PubMed

    Huerta-Viga, Adriana; Amirjalayer, Saeed; Domingos, Sérgio R; Meuzelaar, Heleen; Rupenyan, Alisa; Woutersen, Sander

    2015-06-01

    Salt bridges play an important role in protein folding and in supramolecular chemistry, but they are difficult to detect and characterize in solution. Here, we investigate salt bridges between glutamate (Glu(-)) and arginine (Arg(+)) using two-dimensional infrared (2D-IR) spectroscopy. The 2D-IR spectrum of a salt-bridged dimer shows cross peaks between the vibrational modes of Glu(-) and Arg(+), which provide a sensitive structural probe of Glu(-)⋯Arg(+) salt bridges. We use this probe to investigate a β-turn locked by a salt bridge, an α-helical peptide whose structure is stabilized by salt bridges, and a coiled coil that is stabilized by intra- and intermolecular salt bridges. We detect a bidentate salt bridge in the β-turn, a monodentate one in the α-helical peptide, and both salt-bridge geometries in the coiled coil. To our knowledge, this is the first time 2D-IR has been used to probe tertiary side chain interactions in peptides, and our results show that 2D-IR spectroscopy is a powerful method for investigating salt bridges in solution.

  3. The structure of salt bridges between Arg+ and Glu- in peptides investigated with 2D-IR spectroscopy: Evidence for two distinct hydrogen-bond geometries

    NASA Astrophysics Data System (ADS)

    Huerta-Viga, Adriana; Amirjalayer, Saeed; Domingos, Sérgio R.; Meuzelaar, Heleen; Rupenyan, Alisa; Woutersen, Sander

    2015-06-01

    Salt bridges play an important role in protein folding and in supramolecular chemistry, but they are difficult to detect and characterize in solution. Here, we investigate salt bridges between glutamate (Glu-) and arginine (Arg+) using two-dimensional infrared (2D-IR) spectroscopy. The 2D-IR spectrum of a salt-bridged dimer shows cross peaks between the vibrational modes of Glu- and Arg+, which provide a sensitive structural probe of Glu-⋯Arg+ salt bridges. We use this probe to investigate a β-turn locked by a salt bridge, an α-helical peptide whose structure is stabilized by salt bridges, and a coiled coil that is stabilized by intra- and intermolecular salt bridges. We detect a bidentate salt bridge in the β-turn, a monodentate one in the α-helical peptide, and both salt-bridge geometries in the coiled coil. To our knowledge, this is the first time 2D-IR has been used to probe tertiary side chain interactions in peptides, and our results show that 2D-IR spectroscopy is a powerful method for investigating salt bridges in solution.

  4. Determining Transition State Geometries in Liquids Using 2D-IR

    SciTech Connect

    Harris, Charles; Cahoon, James F.; Sawyer, Karma R.; Schlegel, Jacob P.; Harris, Charles B.

    2007-12-11

    Many properties of chemical reactions are determined by the transition state connecting reactant and product, yet it is difficult to directly obtain any information about these short-lived structures in liquids. We show that two-dimensional infrared (2D-IR) spectroscopy can provide direct information about transition states by tracking the transformation of vibrational modes as a molecule crossed a transition state. We successfully monitored a simple chemical reaction, the fluxional rearrangement of Fe(CO)5, in which the exchange of axial and equatorial CO ligands causes an exchange of vibrational energy between the normal modes of the molecule. This energy transfer provides direct evidence regarding the time scale, transition state, and mechanism of the reaction.

  5. Study on antibacterial alginate-stabilized copper nanoparticles by FT-IR and 2D-IR correlation spectroscopy

    PubMed Central

    Díaz-Visurraga, Judith; Daza, Carla; Pozo, Claudio; Becerra, Abraham; von Plessing, Carlos; García, Apolinaria

    2012-01-01

    Background The objective of this study was to clarify the intermolecular interaction between antibacterial copper nanoparticles (Cu NPs) and sodium alginate (NaAlg) by Fourier transform infrared spectroscopy (FT-IR) and to process the spectra applying two-dimensional infrared (2D-IR) correlation analysis. To our knowledge, the addition of NaAlg as a stabilizer of copper nanoparticles has not been previously reported. It is expected that the obtained results will provide valuable additional information on: (1) the influence of reducing agent ratio on the formation of copper nanoparticles in order to design functional nanomaterials with increased antibacterial activity, and (2) structural changes related to the incorporation of Cu NPs into the polymer matrix. Methods Cu NPs were prepared by microwave heating using ascorbic acid as reducing agent and NaAlg as stabilizing agent. The characterization of synthesized Cu NPs by ultraviolet visible spectroscopy, transmission electron microscopy (TEM), electron diffraction analysis, X-ray diffraction (XRD), and semiquantitative analysis of the weight percentage composition indicated that the average particle sizes of Cu NPs are about 3–10 nm, they are spherical in shape, and consist of zerovalent Cu and Cu2O. Also, crystallite size and relative particle size of stabilized Cu NPs were calculated by XRD using Scherrer’s formula and FT from the X-ray diffraction data. Thermogravimetric analysis, differential thermal analysis, differential scanning calorimetry (DSC), FT-IR, second-derivative spectra, and 2D-IR correlation analysis were applied to studying the stabilization mechanism of Cu NPs by NaAlg molecules. The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) of stabilized Cu NPs against five bacterial strains (Staphylococccus aureus ATCC 6538P, Escherichia coli ATCC 25922 and O157: H7, and Salmonella enterica serovar Typhimurium ATCC 13311 and 14028) were evaluated with macrodilution

  6. Residue-Specific Structural Kinetics of Proteins through the Union of Isotope Labeling, Mid-IR Pulse Shaping, and Coherent 2D IR Spectroscopy

    PubMed Central

    Middleton, Chris T.; Woys, Ann Marie; Mukherjee, Sudipta S.; Zanni, Martin T.

    2010-01-01

    We describe a methodology for studying protein kinetics using a rapid-scan technology for collecting 2D IR spectra. In conjunction with isotope labeling, 2D IR spectroscopy is able to probe the secondary structure and environment of individual residues in polypeptides and proteins. It is particularly useful for membrane and aggregate proteins. Our rapid-scan technology relies on a mid-IR pulse shaper that computer generates the pulse shapes, much like in an NMR spectrometer. With this device, data collection is faster, easier, and more accurate. We describe our 2D IR spectrometer, as well as protocols for 13C=18O isotope labeling, and then illustrate the technique with an application to the aggregation of the human islet amyloid polypeptide form type 2 diabetes. PMID:20472067

  7. pH-induced structural changes of ovalbumin studied by 2D correlation IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Kang, Daehoon; Ryu, Soo Ryeon; Park, Yeonju; Czarnik-Matusewicz, Bogusława; Jung, Young Mee

    2014-07-01

    The secondary structural changes of pH-induced ovalbumin during the transition from native state into intermediate state were studied with the use of 2D correlation spectroscopy and principal component analysis. 2D correlation spectra constructed from the pH-dependent IR spectra of ovalbumin solution revealed the following scenario of the intensity changes with pH decrease. When pH decreased from 5.5 and 3.6 intensity of components attributed to the β-turns, the α-helical elements, and native β-sheets increased. It was caused by protonation induced changes in environment of these elements. When the protonation of the acidic groups were finalized the system adopted the intermediate structure. It was accompanied by weak structural changes that mainly included the β-turns and the α-helices. In extreme acidic conditions at pH below pH 2 the intermediate structure was no longer stable and oligomers rich in the β-sheet structure were formed.

  8. Picosecond dynamics of a membrane protein revealed by 2D IR

    NASA Astrophysics Data System (ADS)

    Mukherjee, Prabuddha; Kass, Itamar; Arkin, Isaiah T.; Zanni, Martin T.

    2006-03-01

    Fast protein dynamics can be missed with techniques that have relatively slow observation times. Using 2D IR spectroscopy and isotope labeling, we have probed the rapid, picosecond dynamics of a membrane protein in its native environment. By measuring the homogeneous and inhomogeneous IR linewidths of 11 amide I modes (backbone carbonyl stretch), we have captured the structural distributions and dynamics of the CD3 protein along its transmembrane segment that are lost with slower time-scale techniques. We find that the homogeneous lifetimes and population relaxation times are the same for almost all of the residues. In contrast, the inhomogeneous linewidths vary significantly with the largest inhomogeneous distribution occurring for residues near the N terminus and the narrowest near the center. This behavior is highly consistent with a recently reported experimental model of the protein and water accessibility as observed by molecular dynamics simulations. The data support the proposed CD3 peptide structure, and the simulations point to the structural disorder of water and lipid head-groups as the main source of inhomogeneous broadening. Taken together, this rigorous analysis of the vibrational dynamics of a membrane peptide provides experimental insight into a time regime of motions that has so far been largely unexplored. spectroscopy | ultrafast | vibrational

  9. Structural modifications of Tilia cordata wood during heat treatment investigated by FT-IR and 2D IR correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Popescu, Maria-Cristina; Froidevaux, Julien; Navi, Parviz; Popescu, Carmen-Mihaela

    2013-02-01

    It is known that heat treatment of wood combined with a low percent of relative humidity causes transformations in the chemical composition of it. The modifications and/or degradation of wood components occur by hydrolysis, oxidation, and decarboxylation reactions. The aim of this study was to give better insights on wood chemical modifications during wood heat treatment under low temperature at about 140 °C and 10% percentage of relative humidity, by infrared, principal component analysis and two dimensional infrared correlation spectroscopy. For this purpose, hardwood samples of lime (Tilia cordata) were investigated and analysed. The infrared spectra of treated samples were compared with the reference ones, the most important differences being observed in the "fingerprint" region. Due to the complexity of this region, which have contributions from all the wood constituents the chemical changes during hydro-thermal treatment were examined in detail using principal component analysis and 2D IR correlation spectroscopy. By hydro-thermal treatment of wood results the formation of acetic acid, which catalyse the hydrolysis reactions of hemicelluloses and amorphous cellulose. The cleavage of the β-O-4 linkages and splitting of the aliphatic methoxyl chains from the aromatic lignin ring was also observed. For the first treatment interval, a higher extent of carbohydrates degradation was observed, then an increase of the extent of the lignin degradation also took place.

  10. Evaluation on intrinsic quality of licorice influenced by environmental factors by using FTIR combined with 2D-IR correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhou, Ying-qun; Yu, Hua; Zhang, Yan-ling; Sun, Su-qin; Chen, Shi-lin; Zhao, Run-huai; Zhou, Qun; Noda, Isao

    2010-06-01

    To evaluate the intrinsic quality of licorice influenced by environmental factors, the spectral comparison of licorice from two typical ecological habitats was conducted by using FTIR and 2D-IR correlation spectroscopy. There were differences in the peak intensities of 1155, 1076 and 1048 cm -1 of FTIR profiles. The difference was amplified by the second derivative spectrum for the peak intensities at 1370, 1365 and 1317 cm -1 and the peak shape in 958-920 cm -1 and 1050-988 cm -1. The synchronous 2D-IR spectra within the range of 860-1300 cm -1 were classified into type I and type II and their frequency in the two groups was noticeably different. Although the chemical compounds of licorice samples from two areas were generally similar, the contents of starch, calcium oxalate, and some chemical compounds containing alcohol hydroxyl group were different, indicating the influence of precipitation and temperature. This study demonstrates that the systematical analysis of FTIR, the second derivative spectrum and 2D-IR can effectively determine the differences in licorice samples from different ecological habitats.

  11. Rapid authentication of different ages of tissue-cultured and wild Dendrobium huoshanense as well as wild Dendrobium henanense using FTIR and 2D-COS IR

    NASA Astrophysics Data System (ADS)

    Chen, Nai-Dong; Chen, Nai-Fu; Li, Jun; Cao, Cai-Yun; Wang, Jin-Mei

    2015-12-01

    The accumulating of pharmaceutical chemicals in medicinal plants would greatly be affected by their ages and establishing a fast quality-identification method to evaluate the similarity of medicinal herbs at different cultivated ages is a critical step for assurance of quality and safety in the TCM industry. In this work, tri-step IR macro-fingerprinting and 2D-COS IR spectrum techniques combined with statistical pattern recognition were applied for discrimination and similarity evaluation of different ages of tissue-cultured and wild Dendrobium huoshanense C. Z. Tang et S. J. Cheng as well as Dendrobium henanense J.L.Lu et L.X Gao. Both tissue-cultured and wild D. huoshanense were easily differentiated from D. henanense by FTIR and SD-IR spectra, while it's quite difficult to discriminate different cultivated years of the three investigated Dendrobiums. In 2D-COS IR spectra, 1-5 auto-peaks with different indensity and positions were located in the region 1160-1030 cm-1 of the twelve Dendrobium samples and thus could be used to identify Dendrobium samples at different ages. Principle component analysis (PCA) of synchronous 2D-COS data showed that the twelve samples were effectively identified and evaluated. The results indicated that the tri-step infrared macro-fingerprinting combined with PCA method was suitable to differentiate the cultivated ages of Dendrobiums with species and orgins rapidly and nondestructively.

  12. 2D-IR investigation of the pH-dependent conformational change in cytochrome c

    NASA Astrophysics Data System (ADS)

    Moss, David A.

    1998-06-01

    The reduced-minus-oxidized FTIR difference spectrum of cytochrome c was measured at a series of pH values between 6 and 11. The results obtained clearly document the increasing divergence in the conformations of reduced and oxidized cytochrome c with increasing pH. A parametric analysis of the data based on least squares fitting to a sum of Henderson-Hasselbalch functions showed that at least two pK values, 9.5 and 10.5, are required to describe the pH titration data. Simultaneously recorded spectral data in the visible region, by contrast, could be described with a single pK value of 9.5, in good agreement with the literature. The FTIR spectrum of the component titrating with a pK of 10.5 was strongly suggestive of a tyrosine deprotonation, while the spectrum of the pK 9.5 component was consistent with a carboxyl deprotonation. The pH dependency of the spectral data was also analyzed using the 2D correlation method. Two-dimensional correlation analysis of the FTIR data confirmed the presence of two components titrating at different pK values, and yielded spectra for these two components that were essential identical to those obtained by parametric least-squares fitting. Correlation analysis of the FTIR against the visible data was particularly useful in providing immediate access to the FTIR spectral component titrating at the same pK as the 695 nm band, without requiring any assumptions as to the total number of pH-dependent components present.

  13. Polarization shaping in the mid-IR and polarization-based balanced heterodyne detection with application to 2D IR spectroscopy

    PubMed Central

    Middleton, Chris T.; Strasfeld, David B.; Zanni, Martin T.

    2010-01-01

    We demonstrate amplitude, phase and polarization shaping of femtosecond mid-IR pulses using a germanium acousto-optical modulator by independently shaping the frequency-dependent amplitudes and phases of two orthogonally polarized pulses which are then collinearly overlapped using a wire-grid polarizer. We use a feedback loop to set and stabilize the relative phase of the orthogonal pulses. We have also used a wire-grid polarizer to implement polarization-based balanced heterodyne detection for improved signal-to-noise of 2D IR spectra collected in a pump-probe geometry. Applications include coherent control of molecular vibrations and improvements in multidimensional IR spectroscopy. PMID:19687931

  14. C2D Spitzer-IRS spectra of disks around T Tauri stars. V. Spectral decomposition

    NASA Astrophysics Data System (ADS)

    Olofsson, J.; Augereau, J.-C.; van Dishoeck, E. F.; Merín, B.; Grosso, N.; Ménard, F.; Blake, G. A.; Monin, J.-L.

    2010-09-01

    Context. Dust particles evolve in size and lattice structure in protoplanetary disks, due to coagulation, fragmentation and crystallization, and are radially and vertically mixed in disks due to turbulent diffusion and wind/radiation pressure forces. Aims: This paper aims at determining the mineralogical composition and size distribution of the dust grains in planet forming regions of disks around a statistical sample of 58 T Tauri stars observed with Spitzer/IRS as part of the Cores to Disks (c2d) Legacy Program. Methods: We present a spectral decomposition model, named “B2C”, that reproduces the IRS spectra over the full spectral range (5-35 μm). The model assumes two dust populations: a warm component responsible for the 10 μm emission arising from the disk inner regions (≲1 AU) and a colder component responsible for the 20-30 μm emission, arising from more distant regions (≲10 AU). The fitting strategy relies on a random exploration of parameter space coupled with a Bayesian inference method. Results: We show evidence for a significant size distribution flattening in the atmospheres of disks compared to the typical MRN distribution, providing an explanation for the usual flat, boxy 10 μm feature profile generally observed in T Tauri star spectra. We reexamine the crystallinity paradox, observationally identified by Olofsson et al. (2009 , A&A, 507, 327), and we find a simultaneous enrichment of the crystallinity in both the warm and cold regions, while grain sizes in both components are uncorrelated. We show that flat disks tend to have larger grains than flared disk. Finally our modeling results do not show evidence for any correlations between the crystallinity and either the star spectral type, or the X-ray luminosity (for a subset of the sample). Conclusions: The size distribution flattening may suggests that grain coagulation is a slightly more effective process than fragmentation (helped by turbulent diffusion) in disk atmospheres, and that

  15. Hydrogen Bond Lifetimes and Energetics for Solute-Solvent Complexes Studied with 2D-IR Vibrational Echo Spectroscopy

    PubMed Central

    Zheng, Junrong; Fayer, Michael D.

    2008-01-01

    Weak π hydrogen bonded solute-solvent complexes are studied with ultrafast two dimensional infrared (2D-IR) vibrational echo chemical exchange spectroscopy, temperature dependent IR absorption spectroscopy, and density functional theory calculations. Eight solute-solvent complexes composed of a number of phenol derivatives and various benzene derivatives are investigated. The complexes are formed between the phenol derivative (solute) in a mixed solvent of the benzene derivative and CCl4. The time dependence of the 2D-IR vibrational echo spectra of the phenol hydroxyl stretch is used to directly determine the dissociation and formation rates of the hydrogen bonded complexes. The dissociation rates of the weak hydrogen bonds are found to be strongly correlated with their formation enthalpies. The correlation can be described with an equation similar to the Arrhenius equation. The results are discussed in terms of transition state theory. PMID:17373792

  16. The infrared spectrum of the Ar-C2D2 complex

    NASA Astrophysics Data System (ADS)

    Rezaei, M.; McKellar, A. R. W.; Moazzen-Ahmadi, N.

    2016-10-01

    Infrared spectra of Ar-C2D2 are observed in the region of the ν3 fundamental band (asymmetric C-D stretch, ≈2440 cm-1) using a tunable optical parametric oscillator to probe a pulsed supersonic slit jet expansion from a cooled nozzle. Transitions are assigned involving K = 0-2 in the ground vibrational state, and K = 0-4 in the excited state. The intermolecular bending combination band is also observed, giving a bending frequency of 4.798 cm-1. Despite this low bending frequency, the Ar-C2D2 spectrum qualitatively resembles that of a normal semi-rigid molecule, in contrast to He- and Ne-C2D2 which are much closer to the limit of free internal rotation.

  17. A 2-D Array of Superconducting Magnesium Diboride (MgB2) Far-IR Thermal Detectors for Planetary Exploration

    NASA Technical Reports Server (NTRS)

    Lakew, Brook

    2009-01-01

    A 2-D array of superconducting Magnesium Diboride(MgB2) far IR thermal detectors has been fabricated. Such an array is intended to be at the focal plane of future generation thermal imaging far-IR instruments that will investigate the outer planets and their icy moons. Fabrication and processing of the pixels of the array as well as noise characterization of architectured MgB2 thin films will be presented. Challenges and solutions for improving the performance of the array will be discussed.

  18. The infrared spectrum of the Ne-C2D2 complex.

    PubMed

    Moazzen-Ahmadi, N; McKellar, A R W; Fernández, Berta; Farrelly, David

    2015-11-28

    Infrared spectra of Ne-C2D2 are observed in the region of the ν3 fundamental band (asymmetric C-D stretch, ≈2440 cm(-1)) using a tunable optical parametric oscillator to probe a pulsed supersonic slit jet expansion from a cooled nozzle. Like helium-acetylene, this system lies close to the free rotor limit, making analysis tricky because stronger transitions tend to pile up close to monomer (C2D2) rotation-vibration transitions. Assignments are aided by predicted rotational energies calculated from a published ab initio intermolecular potential energy surface. The analysis extends up to the j = 3←2 band, where j labels C2D2 rotation within the dimer, and is much more complete than the limited infrared assignments previously reported for Ne-C2H2 and Ne-C2HD. Two previous microwave transitions within the j = 1 state of Ne-C2D2 are reassigned. Coriolis model fits to the theoretical levels and to the spectrum are compared. Since the variations observed as a function of C2D2 vibrational excitation are comparable to those noted between theory and experiment, it is evident that more detailed testing of theory will require vibrational averaging over the acetylene intramolecular modes.

  19. Using 2D Correlation Analysis to Enhance Spectral Information Available from Highly Spatially Resolved AFM-IR Spectra.

    PubMed

    Marcott, Curtis; Lo, Michael; Hu, Qichi; Kjoller, Kevin; Boskey, Adele; Noda, Isao

    2014-07-01

    The recent combination of atomic force microscopy and infrared spectroscopy (AFM-IR) has led to the ability to obtain IR spectra with nanoscale spatial resolution, nearly two orders-of-magnitude better than conventional Fourier transform infrared (FT-IR) microspectroscopy. This advanced methodology can lead to significantly sharper spectral features than are typically seen in conventional IR spectra of inhomogeneous materials, where a wider range of molecular environments are coaveraged by the larger sample cross section being probed. In this work, two-dimensional (2D) correlation analysis is used to examine position sensitive spectral variations in datasets of closely spaced AFM-IR spectra. This analysis can reveal new key insights, providing a better understanding of the new spectral information that was previously hidden under broader overlapped spectral features. Two examples of the utility of this new approach are presented. Two-dimensional correlation analysis of a set of AFM-IR spectra were collected at 200-nm increments along a line through a nucleation site generated by remelting a small spot on a thin film of poly(3-hydroxybutyrate-co-3-hydroxyhexanoate). There are two different crystalline carbonyl band components near 1720 cm(-1) that sequentially disappear before a band at 1740 cm(-1) due to more disordered material appears. In the second example, 2D correlation analysis of a series of AFM-IR spectra spaced every 1 micrometer of a thin cross section of a bone sample measured outward from an osteon center of bone growth. There are many changes in the amide I and phosphate band contours, suggesting changes in the bone structure are occurring as the bone matures.

  20. Ionic Liquid Dynamics Measured with 2D IR and IR Pump-Probe Experiments on a Linear Anion and the Influence of Potassium Cations.

    PubMed

    Tamimi, Amr; Fayer, Michael D

    2016-07-01

    The room-temperature ionic liquid EmimNTf2 (1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide) was studied with two-dimensional infrared (2D IR) spectroscopy and polarization selective pump-probe (PSPP) experiments using low-concentration selenocyanate (SeCN(-)) as the vibrational probe. SeCN(-) was added as EmimSeCN, which keeps the cation the same. KSeCN was also used, so K(+) was added. Two 2D IR polarization configurations were employed: ⟨XXXX⟩ (all pulses have the same polarization) and ⟨XXYY⟩ (the first two pulse polarizations are perpendicular to that of the third pulse and the echo). The spectral diffusion differs for the two configurations, demonstrating that reorientation-induced spectral diffusion, in addition to structural spectral diffusion (SSD), plays a role in the observed dynamics. The SSD was extracted from the 2D IR time-dependent data. The samples with EmimSeCN have dynamics on several fast time scales; however, when KSeCN is used, both the PPSP anisotropy decay and the 2D IR decays have low amplitude offsets (nondecaying values at long times). The size of the offsets increased with increased K(+) concentration. These results are explained in terms of a two-ensemble model. A small fraction of the SeCN(-) is located in the regions modified by the presence of K(+), causing a substantial slowing of the SeCN(-) orientational relaxation and spectral diffusion. Having a small ensemble of SeCN(-) that undergoes very slow dynamics is sufficient to explain the offsets. For the major ensemble, the dynamics with and without K(+) are the same. PMID:26872207

  1. The Near-Ir Spectrum of CH_3D

    NASA Astrophysics Data System (ADS)

    Yang, Shaoyue; Lehmann, Kevin; Hargreaves, Robert J.; Bernath, Peter F.; Rey, Michael; Nikitin, Andrei V.; Tyuterev, Vladimir

    2016-06-01

    The near-IR spectrum, from 5000-8960 cm-1, of isotopically pure CH_3D was taken at temperatures of 294, 400, 500, 600, 700, 800, and 900K with a high resolution Fourier Transform machine at Old Dominion University. The spectra where analyzed to give the wavenumbers, integrated line intensities, and lower state term values (using lines observed in at least 3 different spectra). For the 294 K spectrum 12080 lines with S between 3.6x10-22 and 1x10-27 cm (not corrected for CH_3D natural abundance) were determined for this spectral interval. A theoretical spectrum of CH_3D has also been calculated at the Univ. of Reins, with >400,000 transitions predicted between 5000-6300 cm-1 with S values between 2.1x10-22 and 1 x 10-27 cm at 294K. Comparison of the predictions with 175 J" = 0 and 1 transitions previously assigned by the ETH group^1 shows that for 130 of these the absolute difference between the observed and predicted line wavenumbers is less than 0.1 cm-1 and for all but one transition the absolute difference is less than 1 cm-1. In this project, we are combining the temperature dependence of the line intensities, combination differences, and comparisons of line positions and strengths with the theoretical spectrum to extend the assignments of CH_3D lines in this spectral region. Selected assignments will be confirmed by IR-IR double resonance measurements at the University of Virginia. Ultimately, we hope to give a global analysis of CH_3D spectrum using a global effective Hamiltonian model. 1. Ulenikov, O.N. et al., Molecular Physics 108, 1209-1240 (2010)

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

    NASA Astrophysics Data System (ADS)

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

    2014-07-01

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

  3. Time-dependent fifth-order bands in nominally third-order 2D IR vibrational echo spectra.

    PubMed

    Thielges, Megan C; Fayer, Michael D

    2011-09-01

    Progress in the field of 2D IR vibrational spectroscopy has been bolstered by the production of intense mid-IR laser pulses. As higher-energy pulses are employed, a concomitant increase occurs in the likelihood of fifth-order contributions to the 2D IR spectra. We report the appearance of fifth-order signals in 2D IR spectra of CO bound to the active site of the enzyme cytochrome P450(cam) with the substrate norcamphor. Two bands with novel time dependences, one on the diagonal and one off-diagonal, are not accounted for by normal third-order interactions. These bands are associated with a ν = 1-2 vibrational transition frequency. Both bands decay to 0 and then grow back in with opposite sign. The diagonal band is positive at short time, decays to 0, reappears with negative sign, before eventually decaying to 0. The off-diagonal band is negative at short time, decays to 0, reappears positive, and then decays to 0. The appearance and time dependence of these bands are characterized. Understanding these fifth-order bands is useful because they may be misidentified with time-dependent bands that arise from other processes, such as chemical exchange, vibrational coupling, or energy transfer. The presence and unusual time dependences of the fifth-order bands are reproduced with model calculations that account for the fact that vibrational relaxation from the ν = 2 to 1 level is approximately a factor of 2 faster than that from the ν = 1 to 0 level.

  4. Power Versus Spectrum 2-D Sensing in Energy Harvesting Cognitive Radio Networks

    NASA Astrophysics Data System (ADS)

    Zhang, Yanyan; Han, Weijia; Li, Di; Zhang, Ping; Cui, Shuguang

    2015-12-01

    Energy harvester based cognitive radio is a promising solution to address the shortage of both spectrum and energy. Since the spectrum access and power consumption patterns are interdependent, and the power value harvested from certain environmental sources are spatially correlated, the new power dimension could provide additional information to enhance the spectrum sensing accuracy. In this paper, the Markovian behavior of the primary users is considered, based on which we adopt a hidden input Markov model to specify the primary vs. secondary dynamics in the system. Accordingly, we propose a 2-D spectrum and power (harvested) sensing scheme to improve the primary user detection performance, which is also capable of estimating the primary transmit power level. Theoretical and simulated results demonstrate the effectiveness of the proposed scheme, in term of the performance gain achieved by considering the new power dimension. To the best of our knowledge, this is the first work to jointly consider the spectrum and power dimensions for the cognitive primary user detection problem.

  5. Differentiation of five species of Danggui raw materials by FTIR combined with 2D-COS IR

    NASA Astrophysics Data System (ADS)

    Li, Jian-Rui; Sun, Su-Qin; Wang, Xiao-Xiao; Xu, Chang-Hua; Chen, Jian-Bo; Zhou, Qun; Lu, Guang-Hua

    2014-07-01

    Five herbs named as Chinese Danggui (CDG), Japanese Danggui (JDG), Korea Danggui (KDG), Lovage root (LR) and Angelica root (AR) are widely and confusedly used in eastern and western countries owing to their homonym. These herbs come from different plant species resulting in the variety of bioactive components and medical efficacy. A method combing tri-step IR macro-fingerprinting techniques with statistical pattern recognition was therefore employed discriminate the five herbs in order to assure their genuineness. A total of 26 samples were collected and identified by conventional Fourier transform infrared (FTIR) spectroscopy, second derivative infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2D-COS IR) spectroscopy. CDG and KDG were easily differentiated from others herbs by FTIR and SD-IR spectra. The characteristic peaks of CDG were located at 1068, 1051, 990, 909 and 867 cm-1, whilst KDG contained the peaks located at 1628, 1565, 1392, 1232 and 1136 cm-1. By 2D-COS IR spectra, the bands in the range of 950-1110 cm-1 could be a characteristic range to identify the five herbs. There were six auto-peaks located at 978, 991, 1028 (strongest), 1061, 1071 and 1097 cm-1 for CDG, six auto-peaks at 975, 991, 1026, 1053, 1070 (strongest) and 1096 cm-1 for KDG, five auto-peaks at 970, 1009, 1037, 1070 and 1096 (strongest) cm-1 for JDG, five auto-peaks at 973 (strongest), 1009, 1033, 1072 and 1099 cm-1 for LR, and five auto-peaks at 974 (strongest), 1010, 1033, 1072 and 1099 cm-1 for AR. Classification analysis of FTIR showed that these species located in different clusters. The results indicate the tri-step infrared macro-fingerprinting combines with principle component analysis (PCA) is suitable to rapidly and nondestructively differentiate these herbs.

  6. Frequency Comb Assisted IR Measurements of H_3^+, H_2D^+ and D_2H^+ Transitions

    NASA Astrophysics Data System (ADS)

    Jusko, Pavol; Asvany, Oskar; Schlemmer, Stephan

    2016-06-01

    We present recent measurements of the fundamental transitions of H_3^+, H_2D^+ and D_2H^+ in a 4 K 22-pole trap by action spectroscopic techniques. Either Laser Induced Inhibition of Cluster Growth (He attachment at T≈4 K), endothermic reaction of H_3^+ with O_2, or deuterium exchange has been used as measurement scheme. We used a 3 μm optical parametric oscillator coupled to a frequency comb in order to achieve accuracy generally below 1 MHz. Five transitions of H_3^+, eleven of H_2D^+ and ten of D_2H^+ were recorder in our spectral range. We compare our H_3^+ results with two previous frequency comb assisted works. Moreover, accurate determination of the frequency allows us to predict pure rotational transitions for H_2D^+ and D_2H^+ in the THz range. P. Jusko, C. Konietzko, S. Schlemmer, O. Asvany, J. Mol. Spec. 319 (2016) 55 O. Asvany, S. Brünken, L. Kluge, S. Schlemmer, Appl. Phys. B 114 (2014) 203 O. Asvany, J. Krieg, S. Schlemmer, Rev. Sci. Instr. 83 (2012) 093110 J.N. Hodges, A.J. Perry, P.A. Jenkins, B.M. Siller, B.J. McCall, J. Chem. Phys. 139 (2013) 164201 H.-C. Chen, C.-Y. Hsiao, J.-L. Peng, T. Amano, J.-T. Shy, Phys. Rev. Lett. 109 (2012) 263002

  7. Complex formation in liquid diethyl ether-chloroform mixtures examined by 2D correlation MID-IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Kutsyk, Andrii; Ilchenko, Oleksii; Pilgun, Yuriy; Obukhovsky, Vyacheslav; Nikonova, Viktoria

    2016-11-01

    Molecular complexes formation in diethyl ether-chloroform liquid solution is investigated by Mid-IR absorbance spectroscopy. The spectra were measured in spectral ranges of 1000-1550 cm-1 and 2650-3100 cm-1. 2D correlation analysis of spectral data indicates the presence of a third component in the solution. Excess spectroscopy shows that maximum of complex concentration is concentrated at around of 55% (vol.) of diethyl ether. 2D codistribution analysis supports such conclusion and provides the order of species distribution. Three-components MCR decomposition of spectral data was performed for the determination of concentration and spectral profiles of mixture components. Spectral transformations due to intermolecular interactions are in full agreement with those calculated according to density functional theory with B3LYP functional and cc-pVTz basis set for the case of equimolecular complex.

  8. Two-dimensional (2D) infrared (IR) correlation spectroscopy for dynamic absorption behavior of oleic acid (OA) onto silica gel

    NASA Astrophysics Data System (ADS)

    Genkawa, Takuma; Kanematsu, Wataru; Shinzawa, Hideyuki

    2014-07-01

    Dynamic absorption behavior of oleic acid (OA) onto silica gel was probed by infrared (IR) spectroscopy. Once OA is injected into silica gel placed on a horizontal attenuated total reflectance prism, the silica gel starts to absorb the OA molecules due to the molecular-level interaction based on hydrogen bonding between the COOH of OA and the OH of silica gel. The substantial level of variation of spectral feature is readily observed during the absorption of OA onto silica gel. 2D correlation analysis of the time-dependent IR spectra reveals fine details of absorption dynamics of OA molecules depending on the molecular structure. The predominant absorption of the monomers occurs at the onset of the absorption, and it is then quickly followed by the decrease in the dimers. In other words, the dissociation of the liquid crystals occurs via the disuniting of the tightly packed OA dimers.

  9. Electrostatic interactions in phospholipid membranes revealed by coherent 2D IR spectroscopy

    PubMed Central

    Volkov, V. V.; Chelli, R.; Zhuang, W.; Nuti, F.; Takaoka, Y.; Papini, A. M.; Mukamel, S.; Righini, R.

    2007-01-01

    The inter- and intramolecular interactions of the carbonyl moieties at the polar interface of a phospholipid membrane are probed by using nonlinear femtosecond infrared spectroscopy. Two-dimensional IR correlation spectra separate homogeneous and inhomogeneous broadenings and show a distinct cross-peak pattern controlled by electrostatic interactions. The inter- and intramolecular electrostatic interactions determine the inhomogeneous character of the optical response. Using molecular dynamics simulation and the nonlinear exciton equations approach, we extract from the spectra short-range structural correlations between carbonyls at the interface. PMID:17881567

  10. Investigation on the overlapping bands of syndiotactic polystyrene by using 2D-IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Jiang, Qianhong; Zhao, Ying; Zhang, Chunbo; Yang, Jian; Wang, Dujin

    2016-11-01

    In this work, WAXD and FTIR spectroscopy were utilized to investigate the phase transition of syndiotactic polystyrene (sPS) from amorphous phase to mesophase during the isothermal annealing process at 130 °C. Two dimensional (2D) correlation infrared spectroscopy was applied to reveal the sub-bands from the highly overlapping bands. The ∼900 cm-1 band is shown to be composed of two sub-bands. One band located around 906 cm-1 corresponds to the amorphous phase, another peak that occurs around 900 cm-1 is associated with mesophase. The trans-planar conformation band at 1223 cm-1 turns out to consist of two bands which might be related to trans-planar conformation with different sequence lengths.

  11. Location Detection and Tracking of Moving Targets by a 2D IR-UWB Radar System

    PubMed Central

    Nguyen, Van-Han; Pyun, Jae-Young

    2015-01-01

    In indoor environments, the Global Positioning System (GPS) and long-range tracking radar systems are not optimal, because of signal propagation limitations in the indoor environment. In recent years, the use of ultra-wide band (UWB) technology has become a possible solution for object detection, localization and tracking in indoor environments, because of its high range resolution, compact size and low cost. This paper presents improved target detection and tracking techniques for moving objects with impulse-radio UWB (IR-UWB) radar in a short-range indoor area. This is achieved through signal-processing steps, such as clutter reduction, target detection, target localization and tracking. In this paper, we introduce a new combination consisting of our proposed signal-processing procedures. In the clutter-reduction step, a filtering method that uses a Kalman filter (KF) is proposed. Then, in the target detection step, a modification of the conventional CLEAN algorithm which is used to estimate the impulse response from observation region is applied for the advanced elimination of false alarms. Then, the output is fed into the target localization and tracking step, in which the target location and trajectory are determined and tracked by using unscented KF in two-dimensional coordinates. In each step, the proposed methods are compared to conventional methods to demonstrate the differences in performance. The experiments are carried out using actual IR-UWB radar under different scenarios. The results verify that the proposed methods can improve the probability and efficiency of target detection and tracking. PMID:25808773

  12. Location detection and tracking of moving targets by a 2D IR-UWB radar system.

    PubMed

    Nguyen, Van-Han; Pyun, Jae-Young

    2015-01-01

    In indoor environments, the Global Positioning System (GPS) and long-range tracking radar systems are not optimal, because of signal propagation limitations in the indoor environment. In recent years, the use of ultra-wide band (UWB) technology has become a possible solution for object detection, localization and tracking in indoor environments, because of its high range resolution, compact size and low cost. This paper presents improved target detection and tracking techniques for moving objects with impulse-radio UWB (IR-UWB) radar in a short-range indoor area. This is achieved through signal-processing steps, such as clutter reduction, target detection, target localization and tracking. In this paper, we introduce a new combination consisting of our proposed signal-processing procedures. In the clutter-reduction step, a filtering method that uses a Kalman filter (KF) is proposed. Then, in the target detection step, a modification of the conventional CLEAN algorithm which is used to estimate the impulse response from observation region is applied for the advanced elimination of false alarms. Then, the output is fed into the target localization and tracking step, in which the target location and trajectory are determined and tracked by using unscented KF in two-dimensional coordinates. In each step, the proposed methods are compared to conventional methods to demonstrate the differences in performance. The experiments are carried out using actual IR-UWB radar under different scenarios. The results verify that the proposed methods can improve the probability and efficiency of target detection and tracking. PMID:25808773

  13. The power spectrum of galaxies in the 2dF 100k redshift survey

    NASA Astrophysics Data System (ADS)

    Tegmark, Max; Hamilton, Andrew J. S.; Xu, Yongzhong

    2002-10-01

    We compute the real-space power spectrum and the redshift-space distortions of galaxies in the 2dF 100k galaxy redshift survey using pseudo-Karhunen-Loève eigenmodes and the stochastic bias formalism. Our results agree well with those published by the 2dFGRS team, and have the added advantage of producing easy-to-interpret uncorrelated minimum-variance measurements of the galaxy-galaxy, galaxy-velocity and velocity-velocity power spectra in 27 k-bands, with narrow and well-behaved window functions in the range 0.01 h Mpc-1 < k < 0.8 h Mpc-1. We find no significant detection of baryonic wiggles, although our results are consistent with a standard flat ΩΛ= 0.7`concordance' model and previous tantalizing hints of baryonic oscillations. We measure the galaxy-matter correlation coefficient r > 0.4 and the redshift-distortion parameter β= 0.49 +/- 0.16 for r= 1 (β= 0.47 +/- 0.16 without finger-of-god compression). Since this is an apparent-magnitude limited sample, luminosity-dependent bias may cause a slight red-tilt in the power spectrum. A battery of systematic error tests indicate that the survey is not only impressive in size, but also unusually clean, free of systematic errors at the level to which our tests are sensitive. Our measurements and window functions are available at http://www.hep.upenn.edu/~max/2df.html together with the survey mask, radial selection function and uniform subsample of the survey that we have constructed.

  14. Disentangling redshift-space distortions and non-linear bias using the 2D power spectrum

    NASA Astrophysics Data System (ADS)

    Jennings, Elise; Wechsler, Risa H.; Skillman, Samuel W.; Warren, Michael S.

    2016-03-01

    We present the 2D redshift-space galaxy power spectrum, P(k, μ), measured from the Dark Sky simulations, using catalogues constructed with halo occupation distribution and subhalo abundance matching methods, chosen to represent an intermediate redshift sample of luminous red galaxies. We find that the information content in individual μ (cosine of the angle to the line of sight) bins is substantially richer then multipole moments, and show that this can be used to isolate the impact of non-linear growth and redshift-space distortion (RSD) effects. Using the μ < 0.2 simulation data, which is not impacted by RSD, we can successfully measure the non-linear bias to ˜5 per cent at k < 0.6 h Mpc-1. Using the low μ simulation data to constrain the non-linear bias, and μ ≥ 0.2 to constrain the growth rate, we show that f can be constrained to ˜26(22) per cent to a kmax < 0.4(0.6) h Mpc-1 from clustering alone using a dispersion model, for a range of galaxy models. Our analysis of individual μ bins reveals interesting physical effects which arise from different methods of populating haloes with galaxies. We find a prominent turnaround scale, at which RSD damping effects are greater than the non-linear growth, which differs for each galaxy model. The idea of separating non-linear growth and RSD effects making use of the full information in the 2D galaxy power spectrum yields significant improvements in constraining cosmological parameters and may be a promising probe of galaxy formation models.

  15. Disentangling Redshift-Space Distortions and Nonlinear Bias using the 2D Power Spectrum

    SciTech Connect

    Jennings, Elise; Wechsler, Risa H.

    2015-08-07

    We present the nonlinear 2D galaxy power spectrum, P(k, µ), in redshift space, measured from the Dark Sky simulations, using galaxy catalogs constructed with both halo occupation distribution and subhalo abundance matching methods, chosen to represent an intermediate redshift sample of luminous red galaxies. We find that the information content in individual µ (cosine of the angle to the line of sight) bins is substantially richer then multipole moments, and show that this can be used to isolate the impact of nonlinear growth and redshift space distortion (RSD) effects. Using the µ < 0.2 simulation data, which we show is not impacted by RSD effects, we can successfully measure the nonlinear bias to an accuracy of ~ 5% at k < 0.6hMpc-1 . This use of individual µ bins to extract the nonlinear bias successfully removes a large parameter degeneracy when constraining the linear growth rate of structure. We carry out a joint parameter estimation, using the low µ simulation data to constrain the nonlinear bias, and µ > 0.2 to constrain the growth rate and show that f can be constrained to ~ 26(22)% to a kmax < 0.4(0.6)hMpc-1 from clustering alone using a simple dispersion model, for a range of galaxy models. Our analysis of individual µ bins also reveals interesting physical effects which arise simply from different methods of populating halos with galaxies. We also find a prominent turnaround scale, at which RSD damping effects are greater then the nonlinear growth, which differs not only for each µ bin but also for each galaxy model. These features may provide unique signatures which could be used to shed light on the galaxy–dark matter connection. Furthermore, the idea of separating nonlinear growth and RSD effects making use of the full information in the 2D galaxy power spectrum yields significant improvements in constraining cosmological parameters and may be a promising probe of galaxy formation models.

  16. Earle K. Plyler Prize for Molecular Spectroscopy and Dynamics Lecture: 2D IR Spectroscopy of Peptide Conformation

    NASA Astrophysics Data System (ADS)

    Tokmakoff, Andrei

    2012-02-01

    Descriptions of protein and peptide conformation are colored by the methods we use to study them. Protein x-ray and NMR structures often lead to impressions of rigid or well-defined conformations, even though these are dynamic molecules. The conformational fluctuations and disorder of proteins and peptides is more difficult to quantify. This presentation will describe an approach toward characterizing and quantifying structural heterogeneity and disorder in peptides using 2D IR spectroscopy. Using amide I vibrational spectroscopy, isotope labeling strategies, and computational modeling based on molecular dynamics simulations and Markov state models allows us to characterize distinct peptide conformers and conformational variation. The examples illustrated include the beta-hairpin tripzip2 and elastin-like peptides.

  17. Disentangling Redshift-Space Distortions and Nonlinear Bias using the 2D Power Spectrum

    DOE PAGES

    Jennings, Elise; Wechsler, Risa H.

    2015-08-07

    We present the nonlinear 2D galaxy power spectrum, P(k, µ), in redshift space, measured from the Dark Sky simulations, using galaxy catalogs constructed with both halo occupation distribution and subhalo abundance matching methods, chosen to represent an intermediate redshift sample of luminous red galaxies. We find that the information content in individual µ (cosine of the angle to the line of sight) bins is substantially richer then multipole moments, and show that this can be used to isolate the impact of nonlinear growth and redshift space distortion (RSD) effects. Using the µ < 0.2 simulation data, which we show ismore » not impacted by RSD effects, we can successfully measure the nonlinear bias to an accuracy of ~ 5% at k < 0.6hMpc-1 . This use of individual µ bins to extract the nonlinear bias successfully removes a large parameter degeneracy when constraining the linear growth rate of structure. We carry out a joint parameter estimation, using the low µ simulation data to constrain the nonlinear bias, and µ > 0.2 to constrain the growth rate and show that f can be constrained to ~ 26(22)% to a kmax < 0.4(0.6)hMpc-1 from clustering alone using a simple dispersion model, for a range of galaxy models. Our analysis of individual µ bins also reveals interesting physical effects which arise simply from different methods of populating halos with galaxies. We also find a prominent turnaround scale, at which RSD damping effects are greater then the nonlinear growth, which differs not only for each µ bin but also for each galaxy model. These features may provide unique signatures which could be used to shed light on the galaxy–dark matter connection. Furthermore, the idea of separating nonlinear growth and RSD effects making use of the full information in the 2D galaxy power spectrum yields significant improvements in constraining cosmological parameters and may be a promising probe of galaxy formation models.« less

  18. c2d Spitzer IRS spectra of embedded low-mass young stars: gas-phase emission lines

    NASA Astrophysics Data System (ADS)

    Lahuis, F.; van Dishoeck, E. F.; Jørgensen, J. K.; Blake, G. A.; Evans, N. J.

    2010-09-01

    Context. A survey of mid-infrared gas-phase emission lines of H2, H2O and various atoms toward a sample of 43 embedded low-mass young stars in nearby star-forming regions is presented. The sources are selected from the Spitzer “Cores to Disks” (c2d) legacy program. Aims: The environment of embedded protostars is complex both in its physical structure (envelopes, outflows, jets, protostellar disks) and the physical processes (accretion, irradiation by UV and/or X-rays, excitation through slow and fast shocks) which take place. The mid-IR spectral range hosts a suite of diagnostic lines which can distinguish them. A key point is to spatially resolve the emission in the Spitzer-IRS spectra to separate extended PDR and shock emission from compact source emission associated with the circumstellar disk and jets. Methods: An optimal extraction method is used to separate both spatially unresolved (compact, up to a few hundred AU) and spatially resolved (extended, thousand AU or more) emission from the IRS spectra. The results are compared with the c2d disk sample and literature PDR and shock models to address the physical nature of the sources. Results: Both compact and extended emission features are observed. Warm (T_ex few hundred K) H2, observed through the pure rotational H2 S(0), S(1) and S(2) lines, and [S i] 25 μm emission is observed primarily in the extended component. [S i] is observed uniquely toward truly embedded sources and not toward disks. On the other hand hot (T_ex ⪆ 700 K) H2, observed primarily through the S(4) line, and [Ne ii] emission is seen mostly in the spatially unresolved component. [Fe ii] and [Si ii] lines are observed in both spatial components. Hot H2O emission is found in the spatially unresolved component of some sources. Conclusions: The observed emission on ≥1000 AU scales is characteristic of PDR emission and likely originates in the outflow cavities in the remnant envelope created by the stellar wind and jets from the embedded

  19. Chemical Shifts to Metabolic Pathways: Identifying Metabolic Pathways Directly from a Single 2D NMR Spectrum.

    PubMed

    Dubey, Abhinav; Rangarajan, Annapoorni; Pal, Debnath; Atreya, Hanudatta S

    2015-12-15

    Identifying cellular processes in terms of metabolic pathways is one of the avowed goals of metabolomics studies. Currently, this is done after relevant metabolites are identified to allow their mapping onto specific pathways. This task is daunting due to the complex nature of cellular processes and the difficulty in establishing the identity of individual metabolites. We propose here a new method: ChemSMP (Chemical Shifts to Metabolic Pathways), which facilitates rapid analysis by identifying the active metabolic pathways directly from chemical shifts obtained from a single two-dimensional (2D) [(13)C-(1)H] correlation NMR spectrum without the need for identification and assignment of individual metabolites. ChemSMP uses a novel indexing and scoring system comprised of a "uniqueness score" and a "coverage score". Our method is demonstrated on metabolic pathways data from the Small Molecule Pathway Database (SMPDB) and chemical shifts from the Human Metabolome Database (HMDB). Benchmarks show that ChemSMP has a positive prediction rate of >90% in the presence of decluttered data and can sustain the same at 60-70% even in the presence of noise, such as deletions of peaks and chemical shift deviations. The method tested on NMR data acquired for a mixture of 20 amino acids shows a success rate of 93% in correct recovery of pathways. When used on data obtained from the cell lysate of an unexplored oncogenic cell line, it revealed active metabolic pathways responsible for regulating energy homeostasis of cancer cells. Our unique tool is thus expected to significantly enhance analysis of NMR-based metabolomics data by reducing existing impediments.

  20. Volatility-dependent 2D IR correlation analysis of traditional Chinese medicine ‘Red Flower Oil’ preparation from different manufacturers

    NASA Astrophysics Data System (ADS)

    Wu, Yan-Wen; Sun, Su-Qin; Zhou, Qun; Tao, Jia-Xun; Noda, Isao

    2008-06-01

    As a traditional Chinese medicine (TCM), 'Red Flower Oil' preparation is widely used as a household remedy in China and Southeast Asia. Usually, the preparation is a mixture of several plant essential oils with different volatile features, such as wintergreen oil, turpentine oil and clove oil. The proportions of these plant essential oils in 'Red Flower Oil' vary from different manufacturers. Thus, it is important to develop a simple and rapid evaluation method for quality assurance of the preparations. Fourier transform infrared (FT-IR) was applied and two-dimensional correlation infrared spectroscopy (2D IR) based on the volatile characteristic of samples was used to enhance the resolution of FT-IR spectra. 2D IR technique could, not only easily provide the composition and their volatile sequences in 'Red flower Oil' preparations, but also rapidly discriminate the subtle differences in products from different manufacturers. Therefore, FT-IR combined with volatility-dependent 2D IR correlation analysis provides a very fast and effective method for the quality control of essential oil mixtures in TCM.

  1. Digit ratio 2D:4D in relation to autism spectrum disorders, empathizing, and systemizing: a quantitative review.

    PubMed

    Hönekopp, Johannes

    2012-08-01

    Prenatal testosterone (PT) effects have been proposed to increase systemizing (the drive to understand lawful input-output relationships), to decrease empathizing (the drive to understand others), and to cause autism via hypermasculinization of the brain. Digit ratio 2D:4D is a putative marker of PT effects in humans. An online study (n = 1896) into the relationship between the Reading the Mind in the Eyes Test (a widely used measure of empathizing) and self-measured 2D:4D in a nonclinical sample is reported. No evidence for a link between empathizing and 2D:4D in either females or males emerged. Further, three meta-analyses are presented that look into the relationships of 2D:4D with autism spectrum disorder (ASD), systemizing, and empathizing. 2D:4D was substantially lower (more masculine) in ASD-affected individuals than in normal controls (d = -0.58, P < 0.001). However, 2D:4D was found to be virtually unrelated to systemizing and empathizing in normal adults. The results support the idea that high PT is a risk factor for autism, but they challenge the view that PT substantially contributes to sex differences in systemizing and empathizing. Possibly, this pattern reflects an interaction effect, whereby PT drives ASD characteristic changes only in brains with a specific damage.

  2. Frequency distribution of the amide-I vibration sorted by residues in Amyloid fibrils revealed by 2D-IR measurements and simulations

    PubMed Central

    Falvo, Cyril; Zhuang, Wei; Kim, Yung Sam; Axelsen, Paul H.; Hochstrasser, Robin M.; Mukamel, Shaul

    2012-01-01

    The infrared optical response of Amyloid Fibrils Aβ1–40 is investigated. Simulations of two models corresponding to different protonation states are compared with experiment. The simulations reveal that vibrational frequency distributions inside the fibrils are dominated by sidechain fluctuations. We further confirm earlier suggestions based on 2D-IR measurements that water molecules can be trapped inside the fibrils. PMID:22338639

  3. The roles of CC2D1A and HTR1A gene expressions in autism spectrum disorders.

    PubMed

    Sener, Elif Funda; Cıkılı Uytun, Merve; Korkmaz Bayramov, Keziban; Zararsiz, Gokmen; Oztop, Didem Behice; Canatan, Halit; Ozkul, Yusuf

    2016-06-01

    Classical autism belongs to a group of heterogeneous disorders known as autism spectrum disorders (ASD). Autism is defined as a neurodevelopmental disorder, characterized by repetitive stereotypic behaviors or restricted interests, social withdrawal, and communication deficits. Numerous susceptibility genes and chromosomal abnormalities have been reported in association with autism but the etiology of this disorder is unknown in many cases. CC2D1A gene has been linked to mental retardation (MR) in a family with a large deletion before. Intellectual disability (ID) is a common feature of autistic cases. Therefore we aimed to investigate the expressions of CC2D1A and HTR1A genes with the diagnosis of autism in Turkey. Forty-four autistic patients (35 boys, 9 girls) and 27 controls were enrolled and obtained whole blood samples to isolate RNA samples from each participant. CC2D1A and HTR1A gene expressions were assessed by quantitative Real-Time PCR (qRT-PCR) in Genome and Stem Cell Center, Erciyes University. Both expressions of CC2D1A and HTR1A genes studied on ASD cases and controls were significantly different (p < 0.001). The expression of HTR1A was undetectable in the ASD samples. Comparison of ID and CC2D1A gene expression was also found statistically significant (p = 0.028). CC2D1A gene expression may be used as a candidate gene for ASD cases with ID. Further studies are needed to investigate the potential roles of these CC2D1A and HTR1A genes in their related pathways in ASD.

  4. Synthesis, crystal structure of α-Keggin heteropolymolybdates with pyridine-2,6-dicarboxylate based frameworks, and associated RhB photocatalytic degradation and 2D-IR COS tests.

    PubMed

    Chen, Xiang-yi; Chen, Yi-ping; Xia, Ze-min; Hu, Heng-bin; Sun, Yan-qiong; Huang, Wei-yuan

    2012-09-01

    Three α-Keggin heteropolymolybdates with the formula [(C(5)H(4)NH)COOH](3)[PMo(12)O(40)] 1, {[Sm(H(2)O)(4)(pdc)](3)}{[Sm(H(2)O)(3)(pdc)]}[SiMo(12)O(40)]·3H(2)O 2 and {[La(H(2)O)(4)(pdc)](4)}[PMo(12)O(40)]F 3 (H(2)pdc = pyridine-2,6-dicarboxylate), have been synthesized under hydrothermal condition and characterized by single crystal X-ray diffraction analyses, elemental analyses, inductively coupled plasma atomic emission spectroscopy (ICP-AES), IR, thermal gravimetric analyses, thermal infrared spectrum analyses and powder X-ray diffraction (PXRD) analyses. Single crystal X-ray diffraction indicates all three compounds comprise ball-shaped Keggin type [XMo(12)O(40)](n-) polyoxometalates (POMs) (n = 3, X = P; n = 4, X = Si, respectively) with different types of carboxylic ligands derived from H(2)pdc, and these cluster anions are isostructural. In order to explore structural characteristics, Rhodamine B photocatalytic (RhB) degradation and two-dimensional infrared correlation spectroscopy (2D-IR COS) tests, are investigated for 1, 2 and 3. In RhB degradation, all compounds show good photocatalytic activity. For 1, the activity mainly comes from POMs. While in 2 and 3, POMs' photocatalytic activity is enhanced by the Ln(iii)-pdc metal-organic frameworks. Structural properties like POM's stability and magnetic sensitivity are discussed by 2D-IR COS under thermal/magnetic perturbations.

  5. Optimized 2D array of thin silicon pillars for efficient antireflective coatings in the visible spectrum.

    PubMed

    Proust, Julien; Fehrembach, Anne-Laure; Bedu, Frédéric; Ozerov, Igor; Bonod, Nicolas

    2016-04-25

    Light reflection occuring at the surface of silicon wafers is drastically diminished by etching square pillars of height 110 nm and width 140 nm separated by a 100 nm gap distance in a square lattice. The design of the nanostructure is optimized to widen the spectral tolerance of the antireflective coatings over the visible spectrum for both fundamental polarizations. Angle and polarized resolved optical measurements report a light reflection remaining under 5% when averaged in the visible spectrum for both polarizations in a wide angular range. Light reflection remains almost insensitive to the light polarization even in oblique incidence.

  6. Optimized 2D array of thin silicon pillars for efficient antireflective coatings in the visible spectrum

    PubMed Central

    Proust, Julien; Fehrembach, Anne-Laure; Bedu, Frédéric; Ozerov, Igor; Bonod, Nicolas

    2016-01-01

    Light reflection occuring at the surface of silicon wafers is drastically diminished by etching square pillars of height 110 nm and width 140 nm separated by a 100 nm gap distance in a square lattice. The design of the nanostructure is optimized to widen the spectral tolerance of the antireflective coatings over the visible spectrum for both fundamental polarizations. Angle and polarized resolved optical measurements report a light reflection remaining under 5% when averaged in the visible spectrum for both polarizations in a wide angular range. Light reflection remains almost insensitive to the light polarization even in oblique incidence. PMID:27109643

  7. How to turn your pump–probe instrument into a multidimensional spectrometer: 2D IR and Vis spectroscopies via pulse shaping

    PubMed Central

    Shim, Sang-Hee; Zanni, Martin T.

    2010-01-01

    We have recently developed a new and simple way of collecting 2D infrared and visible spectra that utilizes a pulse shaper and a partly collinear beam geometry. 2D IR and Vis spectroscopies are powerful tools for studying molecular structures and their dynamics. They can be used to correlate vibrational or electronic eigenstates, measure energy transfer rates, and quantify the dynamics of lineshapes, for instance, all with femtosecond time-resolution. As a result, they are finding use in systems that exhibit fast dynamics, such as sub-millisecond chemical and biological dynamics, and in hard-to-study environments, such as in membranes. While powerful, these techniques have been difficult to implement because they require a series of femtosecond pulses to be spatially and temporally overlapped with precise time-resolution and interferometric phase stability. However, many of the difficulties associated with implementing 2D spectroscopies are eliminated by using a pulse shaper and a simple beam geometry, which substantially lowers the technical barriers required for researchers to enter this exciting field while simultaneously providing many new capabilities. The aim of this paper is to provide an overview of the methods for collecting 2D spectra so that an outsider considering using 2D spectroscopy in their own research can judge which approach would be most suitable for their research aims. This paper focuses primarily on 2D IR spectroscopy, but also includes our recent work on adapting this technology to collecting 2D Vis spectra. We review work that has already been published as well as cover several topics that we have not reported previously, including phase cycling methods to remove background signals, eliminate unwanted scatter, and shift data collection into the rotating frame. PMID:19290321

  8. The infrared spectrum of the He–C{sub 2}D{sub 2} complex

    SciTech Connect

    Moazzen-Ahmadi, N.; McKellar, A. R. W.; Fernández, Berta; Farrelly, David

    2015-02-28

    Spectra of the helium-acetylene complex are elusive because this weakly bound system lies close to the free rotor limit. Previously, limited assignments of He–C{sub 2}D{sub 2} transitions in the R(0) region of the ν{sub 3} fundamental band (≈2440 cm{sup −1}) were published. Here, new He–C{sub 2}D{sub 2} infrared spectra of this band are obtained using a tunable optical parametric oscillator laser source to probe a pulsed supersonic slit jet expansion from a cooled nozzle, and the analysis is extended to the weaker and more difficult P(1) and R(1) regions. A term value approach is used to obtain a consistent set of “experimental” energy levels. These are compared directly with calculations using two recently reported ab initio intermolecular potential energy surfaces, which exhibit small but significant differences. Rovibrational energies for the He–C{sub 2}H{sub 2} complex are also calculated using both surfaces. A Coriolis model, useful for predicting spectral intensities, is used to interpret the energy level patterns, and a comparison with the isoelectronic complex He–CO is made.

  9. The infrared spectrum of the He-C2D2 complex.

    PubMed

    Moazzen-Ahmadi, N; McKellar, A R W; Fernández, Berta; Farrelly, David

    2015-02-28

    Spectra of the helium-acetylene complex are elusive because this weakly bound system lies close to the free rotor limit. Previously, limited assignments of He-C2D2 transitions in the R(0) region of the ν3 fundamental band (≈2440 cm(-1)) were published. Here, new He-C2D2 infrared spectra of this band are obtained using a tunable optical parametric oscillator laser source to probe a pulsed supersonic slit jet expansion from a cooled nozzle, and the analysis is extended to the weaker and more difficult P(1) and R(1) regions. A term value approach is used to obtain a consistent set of "experimental" energy levels. These are compared directly with calculations using two recently reported ab initio intermolecular potential energy surfaces, which exhibit small but significant differences. Rovibrational energies for the He-C2H2 complex are also calculated using both surfaces. A Coriolis model, useful for predicting spectral intensities, is used to interpret the energy level patterns, and a comparison with the isoelectronic complex He-CO is made.

  10. Sensitivity of Cosmic-Ray Proton Spectra to the Low-wavenumber Behavior of the 2D Turbulence Power Spectrum

    NASA Astrophysics Data System (ADS)

    Engelbrecht, N. E.; Burger, R. A.

    2015-12-01

    In this study, a novel ab initio cosmic ray (CR) modulation code that solves a set of stochastic transport equations equivalent to the Parker transport equation, and that uses output from a turbulence transport code as input for the diffusion tensor, is introduced. This code is benchmarked with a previous approach to ab initio modulation. The sensitivity of computed galactic CR proton spectra at Earth to assumptions made as to the low-wavenumber behavior of the two-dimensional (2D) turbulence power spectrum is investigated using perpendicular mean free path expressions derived from two different scattering theories. Constraints on the low-wavenumber behavior of the 2D power spectrum are inferred from the qualitative comparison of computed CR spectra with spacecraft observations at Earth. Another key difference from previous studies is that observed and inferred CR intensity spectra at 73 AU are used as boundary spectra instead of the usual local interstellar spectrum. Furthermore, the results presented here provide a tentative explanation as to the reason behind the unusually high galactic proton intensity spectra observed in 2009 during the recent unusual solar minimum.

  11. SENSITIVITY OF COSMIC-RAY PROTON SPECTRA TO THE LOW-WAVENUMBER BEHAVIOR OF THE 2D TURBULENCE POWER SPECTRUM

    SciTech Connect

    Engelbrecht, N. E.; Burger, R. A.

    2015-12-01

    In this study, a novel ab initio cosmic ray (CR) modulation code that solves a set of stochastic transport equations equivalent to the Parker transport equation, and that uses output from a turbulence transport code as input for the diffusion tensor, is introduced. This code is benchmarked with a previous approach to ab initio modulation. The sensitivity of computed galactic CR proton spectra at Earth to assumptions made as to the low-wavenumber behavior of the two-dimensional (2D) turbulence power spectrum is investigated using perpendicular mean free path expressions derived from two different scattering theories. Constraints on the low-wavenumber behavior of the 2D power spectrum are inferred from the qualitative comparison of computed CR spectra with spacecraft observations at Earth. Another key difference from previous studies is that observed and inferred CR intensity spectra at 73 AU are used as boundary spectra instead of the usual local interstellar spectrum. Furthermore, the results presented here provide a tentative explanation as to the reason behind the unusually high galactic proton intensity spectra observed in 2009 during the recent unusual solar minimum.

  12. Baryon acoustic oscillations in 2D: Modeling redshift-space power spectrum from perturbation theory

    NASA Astrophysics Data System (ADS)

    Taruya, Atsushi; Nishimichi, Takahiro; Saito, Shun

    2010-09-01

    We present an improved prescription for the matter power spectrum in redshift space taking proper account of both nonlinear gravitational clustering and redshift distortion, which are of particular importance for accurately modeling baryon acoustic oscillations (BAOs). Contrary to the models of redshift distortion phenomenologically introduced but frequently used in the literature, the new model includes the corrections arising from the nonlinear coupling between the density and velocity fields associated with two competitive effects of redshift distortion, i.e., Kaiser and Finger-of-God effects. Based on the improved treatment of perturbation theory for gravitational clustering, we compare our model predictions with the monopole and quadrupole power spectra of N-body simulations, and an excellent agreement is achieved over the scales of BAOs. Potential impacts on constraining dark energy and modified gravity from the redshift-space power spectrum are also investigated based on the Fisher-matrix formalism, particularly focusing on the measurements of the Hubble parameter, angular diameter distance, and growth rate for structure formation. We find that the existing phenomenological models of redshift distortion produce a systematic error on measurements of the angular diameter distance and Hubble parameter by 1%-2% , and the growth-rate parameter by ˜5%, which would become non-negligible for future galaxy surveys. Correctly modeling redshift distortion is thus essential, and the new prescription for the redshift-space power spectrum including the nonlinear corrections can be used as an accurate theoretical template for anisotropic BAOs.

  13. Baryon acoustic oscillations in 2D: Modeling redshift-space power spectrum from perturbation theory

    SciTech Connect

    Taruya, Atsushi; Nishimichi, Takahiro; Saito, Shun

    2010-09-15

    We present an improved prescription for the matter power spectrum in redshift space taking proper account of both nonlinear gravitational clustering and redshift distortion, which are of particular importance for accurately modeling baryon acoustic oscillations (BAOs). Contrary to the models of redshift distortion phenomenologically introduced but frequently used in the literature, the new model includes the corrections arising from the nonlinear coupling between the density and velocity fields associated with two competitive effects of redshift distortion, i.e., Kaiser and Finger-of-God effects. Based on the improved treatment of perturbation theory for gravitational clustering, we compare our model predictions with the monopole and quadrupole power spectra of N-body simulations, and an excellent agreement is achieved over the scales of BAOs. Potential impacts on constraining dark energy and modified gravity from the redshift-space power spectrum are also investigated based on the Fisher-matrix formalism, particularly focusing on the measurements of the Hubble parameter, angular diameter distance, and growth rate for structure formation. We find that the existing phenomenological models of redshift distortion produce a systematic error on measurements of the angular diameter distance and Hubble parameter by 1%-2%, and the growth-rate parameter by {approx}5%, which would become non-negligible for future galaxy surveys. Correctly modeling redshift distortion is thus essential, and the new prescription for the redshift-space power spectrum including the nonlinear corrections can be used as an accurate theoretical template for anisotropic BAOs.

  14. ir overtone spectrum of the vibrational soliton in crystalline acetanilide

    NASA Astrophysics Data System (ADS)

    Scott, A. C.; Gratton, E.; Shyamsunder, E.; Careri, G.

    1985-10-01

    The self-trapping (soliton) theory which was recently developed to account for the anomalous amide-I band at 1650 cm-1 in crystalline acetanilide (a model system for protein) has been extended to predict the anharmonicity constant of the overtone spectrum. These infrared-active overtones which have been detected at 3250, 4803, and 6304 cm-1 yield an anharmonicity constant that is in good agreement with the theory.

  15. ir overtone spectrum of the vibrational soliton in crystalline acetanilide

    SciTech Connect

    Scott, A.C.; Gratton, E.; Shyamsunder, E.; Careri, G.

    1985-10-15

    The self-trapping (soliton) theory which was recently developed to account for the anomalous amide-I band at 1650 cm/sup -1/ in crystalline acetanilide (a model system for protein) has been extended to predict the anharmonicity constant of the overtone spectrum. These infrared-active overtones which have been detected at 3250, 4803, and 6304 cm/sup -1/ yield an anharmonicity constant that is in good agreement with the theory.

  16. [IR spectrum characteristics and significance of Luodian jade from Guizhou].

    PubMed

    Yang, Lin; Lin, Jin-Hui; Wang, Lei; Wang, Bing; Du, Ying

    2013-08-01

    In the present paper we selected some typical samples from Luodian jade to perform FTIR test in order to study the vibration attribution of crystals structure. The results confirm that the main mineral composition of Luodian jade is tremolite. Not only has it been not reported in other IR study on natural nephrite that the absorption bands at wave numbers between 840 and 860 cm(-1) caused by residual diopside exist in Luodian jade with the process of tremolite rock transformed to nephrite, but is also the biggest difference between the Luodian jade and other nephrite. The results reveal important mineralogy evidence of metamorphism of Luodian jade, and on the other hand, it also shows that there is a certain difference in the process of nephrite change between Luodian jade and other natural nephrite. Moreover, it further suggests that Luodian jade is a kind of new genetic nephrite ore.

  17. [IR spectrum characteristics and significance of Luodian jade from Guizhou].

    PubMed

    Yang, Lin; Lin, Jin-Hui; Wang, Lei; Wang, Bing; Du, Ying

    2013-08-01

    In the present paper we selected some typical samples from Luodian jade to perform FTIR test in order to study the vibration attribution of crystals structure. The results confirm that the main mineral composition of Luodian jade is tremolite. Not only has it been not reported in other IR study on natural nephrite that the absorption bands at wave numbers between 840 and 860 cm(-1) caused by residual diopside exist in Luodian jade with the process of tremolite rock transformed to nephrite, but is also the biggest difference between the Luodian jade and other nephrite. The results reveal important mineralogy evidence of metamorphism of Luodian jade, and on the other hand, it also shows that there is a certain difference in the process of nephrite change between Luodian jade and other natural nephrite. Moreover, it further suggests that Luodian jade is a kind of new genetic nephrite ore. PMID:24159852

  18. Two Keggin-type heteropolytungstates with transition metal as a central atom: Crystal structure and magnetic study with 2D-IR correlation spectroscopy

    SciTech Connect

    Chai, Feng; Chen, YiPing; You, ZhuChai; Xia, ZeMin; Ge, SuZhi; Sun, YanQiong; Huang, BiHua

    2013-06-01

    Two Keggin-type heteropolytungstates, [Co(phen)₃]₃[CoW₁₂O₄₀]·9H₂O 1 (phen=1,10-phenanthroline) and [Fe(phen)₃]₂[FeW₁₂O₄₀]·H₃O·H₂O 2, have been synthesized via the hydrothermal technique and characterized by single crystal X-ray diffraction analyses, IR, XPS, TG analysis, UV–DRS, XRD, thermal-dependent and magnetic-dependent 2D-COS IR (two-dimensional infrared correlation spectroscopy). Crystal structure analysis reveals that the polyanions in compound 1 are linked into 3D supramolecule through hydrogen bonding interactions between lattice water molecules and terminal oxygen atoms of polyanion units, and [Co(phen)₃]²⁺ cations distributed in the polyanion framework with many hydrogen bonding interactions. The XPS spectra indicate that all the Co atoms in 1 are +2 oxidation state, the Fe atoms in 2 existing with +2 and +3 mixed oxidation states. - Graphical abstract: The magnetic-dependent synchronous 2D correlation IR spectra of 1 (a), 2 (b) over 0–50 mT in the range of 600–1000 cm⁻¹, the obvious response indicate two Keggin polyanions skeleton susceptible to applied magnetic field. Highlights: • Two Keggin-type heteropolytungstates with transition metal as a central atom has been obtained. • Compound 1 forms into 3D supramolecular architecture through hydrogen bonding between water molecules and polyanions. • Magnetic-dependent 2D-IR correlation spectroscopy was introduced to discuss the magnetism of polyoxometalate.

  19. 2D IR spectroscopy reveals the role of water in the binding of channel-blocking drugs to the influenza M2 channel

    SciTech Connect

    Ghosh, Ayanjeet E-mail: gai@sas.upenn.edu; Gai, Feng E-mail: gai@sas.upenn.edu; Hochstrasser, Robin M.; Wang, Jun; DeGrado, William F.; Moroz, Yurii S.; Korendovych, Ivan V.; Zanni, Martin

    2014-06-21

    Water is an integral part of the homotetrameric M2 proton channel of the influenza A virus, which not only assists proton conduction but could also play an important role in stabilizing channel-blocking drugs. Herein, we employ two dimensional infrared (2D IR) spectroscopy and site-specific IR probes, i.e., the amide I bands arising from isotopically labeled Ala30 and Gly34 residues, to probe how binding of either rimantadine or 7,7-spiran amine affects the water dynamics inside the M2 channel. Our results show, at neutral pH where the channel is non-conducting, that drug binding leads to a significant increase in the mobility of the channel water. A similar trend is also observed at pH 5.0 although the difference becomes smaller. Taken together, these results indicate that the channel water facilitates drug binding by increasing its entropy. Furthermore, the 2D IR spectral signatures obtained for both probes under different conditions collectively support a binding mechanism whereby amantadine-like drugs dock in the channel with their ammonium moiety pointing toward the histidine residues and interacting with a nearby water cluster, as predicted by molecular dynamics simulations. We believe these findings have important implications for designing new anti-influenza drugs.

  20. Synthesis, structure and temperature-depended 2D IR correlation spectroscopy of an organo-bismuth benzoate with 1,10-phenanthroline

    NASA Astrophysics Data System (ADS)

    Sun, Yan-Qiong; Zhong, Jie-Cen; Liu, Le-Hui; Qiu, Xing-Tai; Chen, Yi-Ping

    2016-11-01

    An organo-bismuth benzoate with phen as auxiliary ligand, [Bi(phen)(C6H5COO)(C6H4COO)] (1) (phen = 1,10-phenanthroline) has been hydrothermally synthesized from bismuth nitrate, 2-mercaptonbenzoic acid with phen as auxiliary ligand and characterized by single-crystal X-ray diffraction, elemental analyses, PXRD, IR spectra, TG analyses, temperature-depended 2D-IR COS (two-dimensional infrared correlation spectroscopy). Interestingly, benzoate anions in 1 came from the desulfuration reaction of 2-mercaptonbenzoic acid under hydrothermal condition. Compound 1 is a discrete organo-bismuth compound with benzoate and phen ligands. The offset face-to-face π-π stacking interactions and C-H⋯O hydrogen bonds link the isolate complex into a 3D supramolecular network. The temperature-depended 2D-IR COS indicates that the stretching vibrations of Cdbnd C/Cdbnd N of aromatic rings and Cdbnd O bonds are sensitive to the temperature change.

  1. Mid-infrared pulse shaping permits the pathway of amyloid aggregation to be determined with rapid-scan 2D IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Zanni, Martin

    2010-03-01

    We have developed a means for rapidly acquiring 2D IR spectra in a continuous fashion to monitoring protein kinetics. Our method relies on a mid-IR pulse shaper that generates precise pulse trains for collecting 2D IR spectra. The phase, amplitude and now the polarization of the pulse trains can be automatically generated without optical alignment, which produces higher accuracy spectra in a much easier fashion than with standard 4-wave mixing. Using this new technology as well as site-specific isotope labeling, we have measured the development of secondary structures for six residues during the aggregation process of the 37-residue polypeptide associated with type 2 diabetes, the human islet amyloid polypeptide (hIAPP), also called amylin. By monitoring the kinetics at six different labeled sites, we find that the peptides initially develop well ordered structures near the ordered loop of the fibrils, followed by formation of the two parallel β-sheets with the N-terminal β-sheet likely forming before the C-terminal sheet. This experimental approach provides residue-by-residue details on the aggregation pathway of hIAPP fibril formation as well as a general methodology for studying other amyloid forming proteins without the use of structure perturbing labels. Moreover, this approach is also applicable to membrane catalyzed amyloid formation, and experiments along these lines will be presented as well.

  2. 2D IR spectroscopy reveals the role of water in the binding of channel-blocking drugs to the influenza M2 channel

    PubMed Central

    Ghosh, Ayanjeet; Wang, Jun; Moroz, Yurii S.; Korendovych, Ivan V.; Zanni, Martin; DeGrado, William F.; Gai, Feng; Hochstrasser, Robin M.

    2014-01-01

    Water is an integral part of the homotetrameric M2 proton channel of the influenza A virus, which not only assists proton conduction but could also play an important role in stabilizing channel-blocking drugs. Herein, we employ two dimensional infrared (2D IR) spectroscopy and site-specific IR probes, i.e., the amide I bands arising from isotopically labeled Ala30 and Gly34 residues, to probe how binding of either rimantadine or 7,7-spiran amine affects the water dynamics inside the M2 channel. Our results show, at neutral pH where the channel is non-conducting, that drug binding leads to a significant increase in the mobility of the channel water. A similar trend is also observed at pH 5.0 although the difference becomes smaller. Taken together, these results indicate that the channel water facilitates drug binding by increasing its entropy. Furthermore, the 2D IR spectral signatures obtained for both probes under different conditions collectively support a binding mechanism whereby amantadine-like drugs dock in the channel with their ammonium moiety pointing toward the histidine residues and interacting with a nearby water cluster, as predicted by molecular dynamics simulations. We believe these findings have important implications for designing new anti-influenza drugs. PMID:24952572

  3. High-power THz to IR emission by femtosecond laser irradiation of random 2D metallic nanostructures

    NASA Astrophysics Data System (ADS)

    Zhang, Liangliang; Mu, Kaijun; Zhou, Yunsong; Wang, Hai; Zhang, Cunlin; Zhang, X.-C.

    2015-07-01

    Terahertz (THz) spectroscopic sensing and imaging has identified its potentials in a number of areas such as standoff security screening at portals, explosive detection at battle fields, bio-medical research, and so on. With these needs, the development of an intense and broadband THz source has been a focus of THz research. In this work, we report an intense (~10 mW) and ultra-broadband (~150 THz) THz to infrared (IR) source with a Gaussian wavefront, emitted from nano-pore-structured metallic thin films with femtosecond laser pulse excitation. The underlying mechanism has been proposed as thermal radiation. In addition, an intense coherent THz signal was generated through the optical rectification process simultaneously with the strong thermal signal. This unique feature opens up new avenues in biomedical research.

  4. High-power THz to IR emission by femtosecond laser irradiation of random 2D metallic nanostructures

    PubMed Central

    Zhang, Liangliang; Mu, Kaijun; Zhou, Yunsong; Wang, Hai; Zhang, Cunlin; Zhang, X.-C.

    2015-01-01

    Terahertz (THz) spectroscopic sensing and imaging has identified its potentials in a number of areas such as standoff security screening at portals, explosive detection at battle fields, bio-medical research, and so on. With these needs, the development of an intense and broadband THz source has been a focus of THz research. In this work, we report an intense (~10 mW) and ultra-broadband (~150 THz) THz to infrared (IR) source with a Gaussian wavefront, emitted from nano-pore-structured metallic thin films with femtosecond laser pulse excitation. The underlying mechanism has been proposed as thermal radiation. In addition, an intense coherent THz signal was generated through the optical rectification process simultaneously with the strong thermal signal. This unique feature opens up new avenues in biomedical research. PMID:26205611

  5. Critical Slowing of Density Fluctuations Approaching the Isotropic-Nematic Transition in Liquid Crystals: 2D IR Measurements and Mode Coupling Theory.

    PubMed

    Sokolowsky, Kathleen P; Bailey, Heather E; Hoffman, David J; Andersen, Hans C; Fayer, Michael D

    2016-07-21

    Two-dimensional infrared (2D IR) data are presented for a vibrational probe in three nematogens: 4-cyano-4'-pentylbiphenyl, 4-cyano-4'-octylbiphenyl, and 4-(trans-4-amylcyclohexyl)-benzonitrile. The spectral diffusion time constants in all three liquids in the isotropic phase are proportional to [T*/(T - T*)](1/2), where T* is 0.5-1 K below the isotropic-nematic phase transition temperature (TNI). Rescaling to a reduced temperature shows that the decays of the frequency-frequency correlation function (FFCF) for all three nematogens fall on the same curve, suggesting a universal dynamic behavior of nematogens above TNI. Spectral diffusion is complete before significant orientational relaxation in the liquid, as measured by optically heterodyne detected-optical Kerr effect (OHD-OKE) spectroscopy, and before any significant orientational randomization of the probe measured by polarization selective IR pump-probe experiments. To interpret the OHD-OKE and FFCF data, we constructed a mode coupling theory (MCT) schematic model for the relationships among three correlation functions: ϕ1, a correlator for large wave vector density fluctuations; ϕ2, the orientational correlation function whose time derivative is the observable in the OHD-OKE experiment; and ϕ3, the FFCF for the 2D IR experiment. The equations for ϕ1 and ϕ2 match those in the previous MCT schematic model for nematogens, and ϕ3 is coupled to the first two correlators in a straightforward manner. Resulting models fit the data very well. Across liquid crystals, the temperature dependences of the coupling constants show consistent, nonmonotonic behavior. A remarkable change in coupling occurs at ∼5 K above TNI, precisely where the rate of spectral diffusion in 5CB was observed to deviate from that of a similar nonmesogenic liquid.

  6. Critical Slowing of Density Fluctuations Approaching the Isotropic-Nematic Transition in Liquid Crystals: 2D IR Measurements and Mode Coupling Theory.

    PubMed

    Sokolowsky, Kathleen P; Bailey, Heather E; Hoffman, David J; Andersen, Hans C; Fayer, Michael D

    2016-07-21

    Two-dimensional infrared (2D IR) data are presented for a vibrational probe in three nematogens: 4-cyano-4'-pentylbiphenyl, 4-cyano-4'-octylbiphenyl, and 4-(trans-4-amylcyclohexyl)-benzonitrile. The spectral diffusion time constants in all three liquids in the isotropic phase are proportional to [T*/(T - T*)](1/2), where T* is 0.5-1 K below the isotropic-nematic phase transition temperature (TNI). Rescaling to a reduced temperature shows that the decays of the frequency-frequency correlation function (FFCF) for all three nematogens fall on the same curve, suggesting a universal dynamic behavior of nematogens above TNI. Spectral diffusion is complete before significant orientational relaxation in the liquid, as measured by optically heterodyne detected-optical Kerr effect (OHD-OKE) spectroscopy, and before any significant orientational randomization of the probe measured by polarization selective IR pump-probe experiments. To interpret the OHD-OKE and FFCF data, we constructed a mode coupling theory (MCT) schematic model for the relationships among three correlation functions: ϕ1, a correlator for large wave vector density fluctuations; ϕ2, the orientational correlation function whose time derivative is the observable in the OHD-OKE experiment; and ϕ3, the FFCF for the 2D IR experiment. The equations for ϕ1 and ϕ2 match those in the previous MCT schematic model for nematogens, and ϕ3 is coupled to the first two correlators in a straightforward manner. Resulting models fit the data very well. Across liquid crystals, the temperature dependences of the coupling constants show consistent, nonmonotonic behavior. A remarkable change in coupling occurs at ∼5 K above TNI, precisely where the rate of spectral diffusion in 5CB was observed to deviate from that of a similar nonmesogenic liquid. PMID:27363680

  7. Combination of transient 2D-IR experiments and ab initio computations sheds light on the formation of the charge-transfer state in photoexcited carbonyl carotenoids.

    PubMed

    Di Donato, Mariangela; Segado Centellas, Mireia; Lapini, Andrea; Lima, Manuela; Avila, Francisco; Santoro, Fabrizio; Cappelli, Chiara; Righini, Roberto

    2014-08-14

    The excited state dynamics of carbonyl carotenoids is very complex because of the coupling of single- and doubly excited states and the possible involvement of intramolecular charge-transfer (ICT) states. In this contribution we employ ultrafast infrared spectroscopy and theoretical computations to investigate the relaxation dynamics of trans-8'-apo-β-carotenal occurring on the picosecond time scale, after excitation in the S2 state. In a (slightly) polar solvent like chloroform, one-dimensional (T1D-IR) and two-dimensional (T2D-IR) transient infrared spectroscopy reveal spectral components with characteristic frequencies and lifetimes that are not observed in nonpolar solvents (cyclohexane). Combining experimental evidence with an analysis of CASPT2//CASSCF ground and excited state minima and energy profiles, complemented with TDDFT calculations in gas phase and in solvent, we propose a photochemical decay mechanism for this system where only the bright single-excited 1Bu(+) and the dark double-excited 2Ag(-) states are involved. Specifically, the initially populated 1Bu(+) relaxes toward 2Ag(-) in 200 fs. In a nonpolar solvent 2Ag(-) decays to the ground state (GS) in 25 ps. In polar solvents, distortions along twisting modes of the chain promote a repopulation of the 1Bu(+) state which then quickly relaxes to the GS (18 ps in chloroform). The 1Bu(+) state has a high electric dipole and is the main contributor to the charge-transfer state involved in the dynamics in polar solvents. The 2Ag(-) → 1Bu(+) population transfer is evidenced by a cross peak on the T2D-IR map revealing that the motions along the same stretching of the conjugated chain on the 2Ag(-) and 1Bu(+) states are coupled.

  8. Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

    SciTech Connect

    Cazade, Pierre-André; Das, Akshaya K.; Tran, Halina; Kläsi, Felix; Hamm, Peter; Bereau, Tristan; Meuwly, Markus

    2015-06-07

    The solvent dynamics around fluorinated acetonitrile is characterized by 2-dimensional infrared spectroscopy and atomistic simulations. The lineshape of the linear infrared spectrum is better captured by semiempirical (density functional tight binding) mixed quantum mechanical/molecular mechanics simulations, whereas force field simulations with multipolar interactions yield lineshapes that are significantly too narrow. For the solvent dynamics, a relatively slow time scale of 2 ps is found from the experiments and supported by the mixed quantum mechanical/molecular mechanics simulations. With multipolar force fields fitted to the available thermodynamical data, the time scale is considerably faster—on the 0.5 ps time scale. The simulations provide evidence for a well established CF–HOH hydrogen bond (population of 25%) which is found from the radial distribution function g(r) from both, force field and quantum mechanics/molecular mechanics simulations.

  9. The infrared spectrum of (12)C2D2: the stretching-bending band system up to 5500 cm(-1).

    PubMed

    Villa, Mattia; Canè, Elisabetta; Tamassia, Filippo; Di Lonardo, Gianfranco; Fusina, Luciano

    2013-04-01

    The infrared spectrum of the perdeuterated acetylene, (12)C2D2, has been recorded from 900 cm(-1) to 5500 cm(-1) by Fourier transform spectroscopy at a resolution ranging between 0.004 and 0.009 cm(-1). Ninety-two bands involving the ν1, ν2, and ν3 stretching modes, also associated with the ν4 and ν5 bending vibrations and 9 bands involving pure bending transitions have been observed and analysed. In total, 8345 transitions for the stretching-bending, and 862 for the pure bending modes have been assigned in the investigated spectral region. All the transitions relative to each stretching mode, i.e. the fundamental, its first overtone, and associated hot and combination bands involving bending states up to v4 + v5 = 2, were fitted simultaneously. The Hamiltonian adopted for the analysis is that appropriate to a linear molecule and includes vibration and rotation l-type interactions. The Darling-Dennison interaction between v4 = 2 and v5 = 2 levels associated with the various stretching states was also considered. The standard deviation for each global fit is smaller than 0.0006 cm(-1), of the same order of magnitude of the measurement precision.

  10. Study of non-axisymmetric divertor footprints using 2-D IR and visible cameras and a 3-D heat conduction solver in NSTX

    SciTech Connect

    Ahn, J-W.; Gan, K. F.; Scotti, F.; Lore, J. D.; Maingi, R.; Canik, J. M.; Gray, T. K.; McLean, A. G.; Roquemore, A. L.; Soukhanovskii, V. A.

    2013-01-12

    Toroidally non-axisymmetric divertor profiles during the 3-D field application and for ELMs are studied with simultaneous observation by a new wide angle visible camera and a high speed IR camera. A newly implemented 3-D heat conduction code, TACO, is used to obtain divertor heat flux. The wide angle camera data confirmed the previously reported result on the validity of vacuum field line tracing on the prediction of split strike point pattern by 3-D fields as well as the phase locking of ELM heat flux to the 3-D fields. TACO calculates the 2- D heat flux distribution allowing assessment of toroidal asymmetry of peak heat flux and heat flux width. Lastly, the degree of asymmetry (εDA) is defined to quantify the asymmetric heat deposition on the divertor surface and is found to have a strong positive dependence on peak heat flux.

  11. A Characteristic Transmission Spectrum for WFC3 IR Water Hosting Exoplanet

    NASA Astrophysics Data System (ADS)

    Swain, Mark R.

    2015-12-01

    Using the 19 published Hubble/WFC3 IR exoplanet transmission spectra, we perform a meta-analysis of the spectral modulation due to water. Because of the heterogeneous nature of these data, in which spectral resolution, calibration approach, and observational method vary, we introduce a formalism to de-bias the estimates of spectral modulation. This analysis finds a characteristic transmission spectrum and examines trends for these water-hosting exoplanets.

  12. The 2-loop matter power spectrum and the IR-safe integrand

    SciTech Connect

    Carrasco, John Joseph M.; Foreman, Simon; Green, Daniel; Senatore, Leonardo E-mail: sfore@stanford.edu E-mail: senatore@stanford.edu

    2014-07-01

    Large scale structure surveys are likely the next leading probe of cosmological information. It is therefore crucial to reliably predict their observables. The Effective Field Theory of Large Scale Structures (EFTofLSS) provides a manifestly convergent perturbation theory for the weakly non-linear regime, where dark matter correlation functions are computed in an expansion of the wavenumber k over the wavenumber associated to the non-linear scale k{sub NL}. To push the predictions to higher wavenumbers, it is necessary to compute the 2-loop matter power spectrum. For equal-time correlators, exactly as with standard perturturbation theory, there are IR divergences present in each diagram that cancel completely in the final result. We develop a method by which all 2-loop diagrams are computed as one integral, with an integrand that is manifestly free of any IR divergences. This allows us to compute the 2-loop power spectra in a reliable way that is much less numerically challenging than standard techniques. We apply our method to scaling universes where the linear power spectrum is a single power law of k, and where IR divergences can particularly easily interfere with accurate evaluation of loop corrections if not handled carefully. We show that our results are independent of IR cutoff and, after renormalization, of the UV cutoff, and comment how the method presented here naturally generalizes to higher loops.

  13. Ultrafast vibrational spectroscopy (2D-IR) of CO{sub 2} in ionic liquids: Carbon capture from carbon dioxide’s point of view

    SciTech Connect

    Brinzer, Thomas; Berquist, Eric J.; Ren, Zhe; Dutta, Samrat; Johnson, Clinton A.; Krisher, Cullen S.; Lambrecht, Daniel S.; Garrett-Roe, Sean

    2015-06-07

    The CO{sub 2}ν{sub 3} asymmetric stretching mode is established as a vibrational chromophore for ultrafast two-dimensional infrared (2D-IR) spectroscopic studies of local structure and dynamics in ionic liquids, which are of interest for carbon capture applications. CO{sub 2} is dissolved in a series of 1-butyl-3-methylimidazolium-based ionic liquids ([C{sub 4}C{sub 1}im][X], where [X]{sup −} is the anion from the series hexafluorophosphate (PF{sub 6}{sup −}), tetrafluoroborate (BF{sub 4}{sup −}), bis-(trifluoromethyl)sulfonylimide (Tf{sub 2}N{sup −}), triflate (TfO{sup −}), trifluoroacetate (TFA{sup −}), dicyanamide (DCA{sup −}), and thiocyanate (SCN{sup −})). In the ionic liquids studied, the ν{sub 3} center frequency is sensitive to the local solvation environment and reports on the timescales for local structural relaxation. Density functional theory calculations predict charge transfer from the anion to the CO{sub 2} and from CO{sub 2} to the cation. The charge transfer drives geometrical distortion of CO{sub 2}, which in turn changes the ν{sub 3} frequency. The observed structural relaxation timescales vary by up to an order of magnitude between ionic liquids. Shoulders in the 2D-IR spectra arise from anharmonic coupling of the ν{sub 2} and ν{sub 3} normal modes of CO{sub 2}. Thermal fluctuations in the ν{sub 2} population stochastically modulate the ν{sub 3} frequency and generate dynamic cross-peaks. These timescales are attributed to the breakup of ion cages that create a well-defined local environment for CO{sub 2}. The results suggest that the picosecond dynamics of CO{sub 2} are gated by local diffusion of anions and cations.

  14. Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide's point of view

    NASA Astrophysics Data System (ADS)

    Brinzer, Thomas; Berquist, Eric J.; Ren, Zhe; Dutta, Samrat; Johnson, Clinton A.; Krisher, Cullen S.; Lambrecht, Daniel S.; Garrett-Roe, Sean

    2015-06-01

    The CO2ν3 asymmetric stretching mode is established as a vibrational chromophore for ultrafast two-dimensional infrared (2D-IR) spectroscopic studies of local structure and dynamics in ionic liquids, which are of interest for carbon capture applications. CO2 is dissolved in a series of 1-butyl-3-methylimidazolium-based ionic liquids ([C4C1im][X], where [X]- is the anion from the series hexafluorophosphate (PF 6- ), tetrafluoroborate (BF 4- ), bis-(trifluoromethyl)sulfonylimide (Tf2N-), triflate (TfO-), trifluoroacetate (TFA-), dicyanamide (DCA-), and thiocyanate (SCN-)). In the ionic liquids studied, the ν3 center frequency is sensitive to the local solvation environment and reports on the timescales for local structural relaxation. Density functional theory calculations predict charge transfer from the anion to the CO2 and from CO2 to the cation. The charge transfer drives geometrical distortion of CO2, which in turn changes the ν3 frequency. The observed structural relaxation timescales vary by up to an order of magnitude between ionic liquids. Shoulders in the 2D-IR spectra arise from anharmonic coupling of the ν2 and ν3 normal modes of CO2. Thermal fluctuations in the ν2 population stochastically modulate the ν3 frequency and generate dynamic cross-peaks. These timescales are attributed to the breakup of ion cages that create a well-defined local environment for CO2. The results suggest that the picosecond dynamics of CO2 are gated by local diffusion of anions and cations.

  15. Manifestation of Nonadiabatic Effects in the IR Spectrum of Para-Benzoquinone Radical Cation

    NASA Astrophysics Data System (ADS)

    Piech, Krzysztof; Bally, Thomas; Ichino, Takatoshi; Stanton, John F.

    2013-06-01

    X-irradiation of an Ar matrix doped with p-benzoquinone (PBQ) at 10 K leads to formation of the PBQ radical cation (PBQ^{bullet +}) and radical anion (PBQ^{bullet -}). The IR spectrum of PBQ^{bullet +} exhibits broad and dense absorption bands in the 2000 cm^{-1} and higher energy region. Another characteristic of the spectrum is the presence of three intense peaks in the lower energy region. Equation-of-motion coupled-cluster calculations have been performed to analyze the spectrum with the quasi-diabatic model Hamiltonian technique. A spectral simulation based on the model Hamiltonian reproduces the observed IR spectrum very well, revealing that the electronic transition to the low-lying excited state, {˜ A} ^2B_{2u} ← {˜ X} ^2B_{3g}, is severely affected by nonadiabatic interaction of the two states, to which the aforementioned features are attributed. In particular, three b_{1u} fundamental peaks for {˜ X} ^2B_{3g} PBQ^{bullet +} gain large intensities from the electronic transition through the vibronic coupling. On the other hand, transition to another b_{1u} fundamental level (anti-symmetric CO stretch) in the {˜ X} state has a diminished intensity due to cancellation of the electronic contribution and the usual dipole derivative contribution. Furthermore, this b_{1u} level is significantly scrambled with nearby vibronic states of b_{2u} symmetry, which accounts for the weak broad band experimentally observed in the 1560-1600 cm^{-1} region.

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

    PubMed

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

    2012-11-21

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

  17. Interplay of Ion-Water and Water-Water Interactions within the Hydration Shells of Nitrate and Carbonate Directly Probed with 2D IR Spectroscopy.

    PubMed

    Fournier, Joseph A; Carpenter, William; De Marco, Luigi; Tokmakoff, Andrei

    2016-08-01

    The long-range influence of ions in solution on the water hydrogen-bond (H-bond) network remains a topic of vigorous debate. Recent spectroscopic and theoretical studies have, for the most part, reached the consensus that weakly coordinating ions only affect water molecules in the first hydration shell. Here, we apply ultrafast broadband two-dimensional infrared (2D IR) spectroscopy to aqueous nitrate and carbonate in neat H2O to study the solvation structure and dynamics of ions on opposite ends of the Hofmeister series. By exciting both the water OH stretches and ion stretches and probing the associated cross-peaks between them, we are afforded a comprehensive view into the complex nature of ion hydration. We show in aqueous nitrate that weak ion-water H-bonding leads to water-water interactions in the ion solvation shells dominating the dynamics. In contrast, the carbonate CO stretches show significant mixing with the water OH stretches due to strong ion-water H-bonding such that the water and ion modes are intimately correlated. Further, the excitonic nature of vibrations in neat H2O, which spans multiple water molecules, is an important factor in describing ion hydration. We attribute these complex dynamics to the likely presence of intermediate-range effects influenced by waters beyond the first solvation shell. PMID:27404015

  18. A New Blind 2D-RAKE Receiver Based on CMA Criteria for Spread Spectrum Systems Suitable for Software Defined Radio Architecture

    NASA Astrophysics Data System (ADS)

    Takayama, Kei; Kamiya, Yukihiro; Fujii, Takeo; Suzuki, Yasuo

    Spread Spectrum (SS) has been widely used for various wireless systems such as cellular systems, wireless local area network (LAN) and so on. Using multiple antennas at the receiver, two-dimensional (2D) RAKE is realized over the time- and the space-domain. However, it should be noted that the 2D-RAKE receiver must detect the bit timing prior to the RAKE combining. In case of deep fading, it is often difficult to detect it due to low signal-to-noise power ratio (SNR). To solve this problem, we propose a new blind 2D-RAKE receiver based on the constant modulus algorithm (CMA). Since it does not need a priori bit timing detection, it is possible to compensate frequency selective fading even in very low SNR environments. The proposed method is particularly suitable for the software defined radio (SDR) architecture. The performance of the proposed method is investigated through computer simulations.

  19. The first astrophysical detection, terahertz spectrum, and database for the monodeuterated species of methyl formate HCOOCH{sub 2}D

    SciTech Connect

    Coudert, L. H.; Drouin, B. J.; Tercero, B.; Cernicharo, J.; Guillemin, J.-C.; Motiyenko, R. A.; Margulès, L.

    2013-12-20

    Based on new measurements carried out in the laboratory from 0.77 to 1.2 THz and on a line-frequency analysis of these new data, along with previously published data, we build a line list for HCOOCH{sub 2}D that leads to its first detection in the Orion KL nebula. The observed lines, both in space and in the laboratory, involve the cis D-in-plane and trans D-out-of-plane conformations of HCOOCH{sub 2}D and the two tunneling states arising from the large-amplitude motion connecting the two trans configurations. The model used in the line position calculation accounts for both cis and trans conformations, as well as the large-amplitude motion.

  20. Near-IR 2D-spectroscopy of the 4''x 4'' region around the Active Galactic Nucleus of NGC 1068 with ISAAC/VLT

    NASA Astrophysics Data System (ADS)

    Galliano, E.; Alloin, D.

    2002-10-01

    New near-IR long slit spectroscopic data obtained with ISAAC on VLT/ANTU (ESO/Paranal) complement and extend our previously published near-IR data (Alloin et al. \\cite{all01}) to produce Brgamma and H2 emission line maps and line profile grids of the central 4'' x 4'' region surrounding the central engine of NGC 1068. The seeing quality together with the use of an 0.3'' wide slit and 0.3'' slit position offsets allow one to perform 2D-spectroscopy at a spatial resolution ~ 0.5''. Slit orientations (PA = 102 degr and PA = 12 degr) were chosen so as to match respectively the equatorial plane and the axis of the suspected molecular/dusty torus in NGC 1068. The selected wavelength range from 2.1 to 2.2μm is suitable to detect and analyze the Brgamma and H2 emission lines at a spectral resolution corresponding to 35km s-1. An asymmetric distribution of H2 emission around the continuum peak is observed. No H2 emission is detected at the location of the strong 2.2μm continuum core (coincident within error-bars with the central engine location), while two conspicuous knots of H2 emission are detected at about 1'' on each side of the central engine along PA = 90 degr, with a projected velocity difference of 140km s-1: this velocity jump has been interpreted in Alloin et al. (\\cite{all01}) as the signature of a rotating disk of molecular material. From this new data set, we find that only very low intensity Brgamma emission is detected at the location of the two main knots of H2 emission. Another knot with both H2 and Brgamma emission is detected to the North of the central engine, close to the radio source C where the small scale radio jet is redirected and close to the brightest [OIII] cloud NLR-B. It has a counterpart to the South, placed almost symmetrically with respect to the central engine, although mainly visible in the Brgamma emission. The northern and southern knots appear to be related to the ionization cone. At the achieved spectral resolution, the H2

  1. Method of spectral subtraction of gas-phase Fourier transform infrared (FT-IR) spectra by minimizing the spectrum length.

    PubMed

    Kozlov, Denis; Besov, Alexey

    2011-08-01

    A new method of spectral subtraction for gas-phase Fourier transform infrared (FT-IR) spectra was developed for long-path gas measurements. The method is based on minimization of the length of the spectrum that results from subtracting the spectrum of an individual component of a gas mixture (water, CO(2), etc.) from the experimental spectrum of the mixture. For this purpose a subtraction coefficient (k(min)) is found for which the length of the resulting spectrum is minimized. A mathematical simulation with two Lorentzian absorption bands was conducted and the limits of application for the proposed method were determined. Two experimental examples demonstrate that a successful result could be achieved in the case when the subtrahend spectrum contains a number of narrow absorption bands (such as the spectrum of water vapor). PMID:21819781

  2. Experimental determination of the energy response of alanine pellets in the high dose rate 192Ir spectrum

    NASA Astrophysics Data System (ADS)

    Schaeken, B.; Cuypers, R.; Goossens, J.; Van den Weyngaert, D.; Verellen, D.

    2011-10-01

    An experimental determination of the energy correction factor for alanine/paraffin pellets in the 192Ir spectrum at varying distances from the source is presented. Alanine dosimeters were irradiated in water under full scatter conditions with a high dose rate (HDR) 192Ir source (Flexisource), using a dedicated holder. Up to six line sources (catheters) fit in a regular pattern at fixed radial distances from the holder axis, the alanine detector being placed at the centre of the holder. The HDR source was stepping every 0.5 cm within a trocar needle within ± 3.0 cm around the medial plane through the detector in order to achieve dose homogeneity within the detector volume. The energy correction factor of alanine/paraffin pellets in 192Ir relative to 60Co was experimentally determined as the inverse ratio of the dose to water measured in water around the 192Ir source to the dose to water calculated in water using the TG-43 formalism. The pellets were read out with a Bruker EMXmicro spectrometer (X-band). The amplitude of the central line in the alanine absorption spectrum from pellets irradiated within the 192Ir spectrum was directly compared with the amplitude from 60Co-irradiated pellets. The energy correction factors of Harwell pellets irradiated in the 192Ir spectrum are 1.029 ± 0.02, 1.027 ± 0.02 and 1.045 ± 0.02 at a mean weighted source-detector distance of 2.0, 2.9 and 5.3 cm, respectively. The experimentally obtained values for the energy response are 1.3% lower compared to the theoretical values for radial distances smaller than 3 cm.

  3. A SPITZER/IRS SPECTRUM OF THE 2008 LUMINOUS TRANSIENT IN NGC 300: CONNECTION TO PROTO-PLANETARY NEBULAE

    SciTech Connect

    Prieto, Jose L.; Sellgren, Kris; Thompson, Todd A.; Kochanek, Christopher S.

    2009-11-10

    We present a Spitzer/IRS low-resolution mid-infrared (mid-IR) spectrum (5-14 mum) of the luminous transient discovered in the nearby galaxy NGC 300 in 2008 May. This transient had peak luminosity M{sub V} approx = -13, showed an optical spectrum dominated by relatively narrow Balmer and Ca II lines in emission, and its progenitor was identified in pre-explosion images as a dust-enshrouded approx10 M {sub sun} star, characteristics that make it a twin of SN 2008S. The Spitzer spectrum, obtained three months after discovery, shows that the transient is very luminous in the mid-IR. Furthermore, the spectrum shows strong, broad emission features at 8 mum and 12 mum that are observed in Galactic carbon-rich proto-planetary nebulae. Combining these data with published optical and near-IR photometry obtained at the same epoch, we find that the mid-IR excess traced by the Spitzer spectrum accounts for approx20% of the total energy output. This component can be well explained by emission from approx3 x 10{sup -4} M{sub sun} of pre-existing progenitor dust at temperature T approx 400 K. The spectral energy distribution of the transient also shows a near-IR excess that can be explained by emission from newly formed dust in the ejecta. Alternatively, both the near-IR and mid-IR excesses can together be explained by a single pre-existing geometrically thick dust shell. In light of the new observations obtained with Spitzer, we revisit the analysis of the optical spectra and kinematics, which were compared to the massive yellow-hypergiant IRC+10420 in previous studies. We show that proto-planetary nebulae share many properties with the NGC 300 transient and SN 2008S. We conclude that even though the explosion of a massive star (M approx> 10 M{sub sun}) cannot be ruled out, an explosive event on a massive (M approx 6-10 M{sub sun}) carbon-rich AGB/super-AGB or post-AGB star is consistent with all observations of the transients and their progenitors presented thus far.

  4. 2D correlation spectroscopy and multivariate curve resolution in analyzing pH-dependent evolving systems monitored by FT-IR spectroscopy, a comparative study.

    PubMed

    Diewok, Josef; Ayora-Cañada, María Jose; Lendl, Bernhard

    2002-10-01

    Multivariate curve resolution (MCR) and 2D correlation spectroscopy (2D-CoS), including sample-sample correlation, have been applied to the analysis of evolving midinfrared spectroscopic data sets obtained from titrations of organic acids in aqueous solution. In these data sets, well-defined species with significant differences in their spectra are responsible for the spectral variation observed. The two fundamentally different chemometric techniques have been evaluated and discussed on the basis of experimental and supportive simulated data sets. MCR gives information that can be directly related to the chemical species that is of importance from a practical point of view, whereas 2D-CoS results normally require more interpretation. The obtained conclusions are regarded valid for similar evolving data, which are increasingly being encountered in analytical chemistry when multivariate detectors are used to follow dynamic processes, including separations as well as chemical reactions, among others.

  5. Association between IRS1 Gene Polymorphism and Autism Spectrum Disorder: A Pilot Case-Control Study in Korean Males

    PubMed Central

    Park, Hae Jeong; Kim, Su Kang; Kang, Won Sub; Park, Jin Kyung; Kim, Young Jong; Nam, Min; Kim, Jong Woo; Chung, Joo-Ho

    2016-01-01

    The insulin-like growth factor (IGF) pathway is thought to play an important role in brain development. Altered levels of IGFs and their signaling regulators have been shown in autism spectrum disorder (ASD) patients. In this study, we investigated whether coding region single-nucleotide polymorphisms (cSNPs) of the insulin receptor substrates (IRS1 and IRS2), key mediators of the IGF pathway, were associated with ASD in Korean males. Two cSNPs (rs1801123 of IRS1, and rs4773092 of IRS2) were genotyped using direct sequencing in 180 male ASD patients and 147 male control subjects. A significant association between rs1801123 of IRS1 and ASD was shown in additive (p = 0.022, odds ratio (OR) = 0.66, 95% confidence interval (CI) = 0.46–0.95) and dominant models (p = 0.013, OR = 0.57, 95% CI = 0.37–0.89). Allele frequency analysis also showed an association between rs1801123 and ASD (p = 0.022, OR = 0.66, 95% CI = 0.46–0.94). These results suggest that IRS1 may contribute to the susceptibility of ASD in Korean males. PMID:27483248

  6. Plasmonic spectrum on 1D and 2D periodic arrays of rod-shape metal nanoparticle pairs with different core patterns for biosensor and solar cell applications

    NASA Astrophysics Data System (ADS)

    Kumara, N. T. R. N.; Chou Chau, Yuan-Fong; Huang, Jin-Wei; Huang, Hung Ji; Lin, Chun-Ting; Chiang, Hai-Pang

    2016-11-01

    Simulations of surface plasmon resonance (SPR) on the near field intensity and absorption spectra of one-dimensional (1D) and two-dimensional (2D) periodic arrays of rod-shape metal nanoparticle (MNP) pairs using the finite element method (FEM) and taking into account the different core patterns for biosensor and solar cell applications are investigated. A tunable optical spectrum corresponding to the transverse SPR modes is observed. The peak resonance wavelength (λ res) can be shifted to red as the core patterns in rod-shape MNPs have been changed. We find that the 2D periodic array of core–shell MNP pairs (case 2) exhibit a red shifted SPR that can be tuned the gap enhancement and absorption efficiency simultaneously over an extended wavelength range. The tunable optical performances give us a qualitative idea of the geometrical properties of the periodic array of rod-shape MNP pairs on SPRs that can be as a promising candidate for plasmonic biosensor and solar cell applications.

  7. Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations.

    PubMed

    Najbauer, Eszter E; Bazsó, Gábor; Apóstolo, Rui; Fausto, Rui; Biczysko, Malgorzata; Barone, Vincenzo; Tarczay, György

    2015-08-20

    The conformers of α-serine were investigated by matrix-isolation IR spectroscopy combined with NIR laser irradiation. This method, aided by 2D correlation analysis, enabled unambiguously grouping the spectral lines to individual conformers. On the basis of comparison of at least nine experimentally observed vibrational transitions of each conformer with empirically scaled (SQM) and anharmonic (GVPT2) computed IR spectra, six conformers were identified. In addition, the presence of at least one more conformer in Ar matrix was proved, and a short-lived conformer with a half-life of (3.7 ± 0.5) × 10(3) s in N2 matrix was generated by NIR irradiation. The analysis of the NIR laser-induced conversions revealed that the excitation of the stretching overtone of both the side chain and the carboxylic OH groups can effectively promote conformational changes, but remarkably different paths were observed for the two kinds of excitations. PMID:26201050

  8. [Analysis and identification of Poria cocos peels harvested from different producing areas by FTIR and 2D-IR correlation spectroscopy].

    PubMed

    Ma, Fang; Zhang, Fang; Tang, Jin; Chen, Ping; Chen, Jian-Bo; Zhou, Qun; Sun, Su-Qin

    2014-02-01

    Different geographical regions of traditional Chinese medicine (TCM), its chemical composition is different, the accumulation of drug and medicinal properties is different. The accurate identification and analysis of different production area of medicinal herbs is critical for the quality control and pharmacological research of TCM. In this paper, a tri-step infrared spectroscopy (Fourier transform infrared spectroscopy (FTIR) combined with second derivative spectra and two-dimensional correlation infrared spectroscopy (2D-COS) were employed to identify and analyze the main components of Hubei (HB), Anhui (AH), Yun-nan (YN) genuine Poria Cocos peels. The emergence of several characteristic absorption peaks of carbohydrates including 1149, 1079 1036 cm(-1), peaks around 1619, 1315, 780 cm(-1) belonged to calcium oxalate suggested that HB and AH Poria Cocos peels contained calcium oxalate, but peaks around 797, 779, 537, 470 cm(-1) belonged to kaoline suggested that YN Poria Cocos peels contained kaoline. Their carbohydrates were different by comparing the second derivative infrared spectra in the range of 1640-450 cm(-1) and Yongping come from YN contains both calcium oxalate and kaoline. Furthermore, the above differences were visually validated by two-dimensional correlation spectroscopy (2D-COS). It was demonstrated that the Tri-step infrared spectroscopy were successfully applied to fast analyze and identify Poria Cocos peels from different geographical regions and subsequently would be applicable to explain the relevance of geographical regions and medicinal properties for the TCM.

  9. Effect of ion interactions on the IR spectrum of benzenesulfonate ion. Restoration of sulfonate ion symmetry in sodium benzenesulfonate dimer

    NASA Astrophysics Data System (ADS)

    Shishlov, N. M.; Khursan, S. L.

    2016-11-01

    Literature data concerning the assignment of IR spectra of benzenesulfonate salts that serve as model compounds for aromatic sulfonate-containing ionomers and polyelectrolytes have been analyzed. The structures and IR spectra of free benzenesulfonate ion and its potassium and sodium salts have been calculated in B3LYP/6-311G(d,p) approximation. The bidentate coordination of counter-ions is energetically favorable for isolated ion pairs. In this coordination, the symmetry of sulfonate ion changes noticeably, which manifests itself as strong splitting of calculated vibrational modes of asymmetric stretching vibrations of Ssbnd O bonds, Δνas(SO3) = 154 cm-1 (K) and 180 cm-1 (Na). For sodium benzenesulfonate it is thermodynamically favorable to form a dimer (ΔG° = -37.6 kcal/mol) in which the joint effects of monodentate and bidentate coordinated Na cations result in equalization of Ssbnd O bond lengths and thus a considerable restoration of C3V symmetry of the sulfonate ion. The IR spectrum of the dimer in which Δνas(SO3) splitting is considerably smaller much better matches the experimental spectrum than the spectrum of an isolated ion pair. The major absorption bands in the IR spectrum of sodium benzenesulfonate have been assigned to theoretical vibrational modes of the dimer and, based on visualization of modes, to vibrations of certain bonds in the anion. In particular, the bands at 1200 and 1186 cm-1 have been assigned to νas(SO3), that at 1049 cm-1 to νs(SO3), and those at 628 and 572 cm-1 to δ(oop)s(SO3), and δ(ip)as(SO3), respectively. The strong effect of sulfonate ion environment on the positions of the absorption bands of stretching vibrations of Ssbnd O bonds makes it necessary to obtain data on exact structures of ion clusters for reliable assignment of absorption bands in experimental IR spectra of real sulfonate-containing systems.

  10. An unambiguous identification of 2D electron gas features in the photoluminescence spectrum of AlGaN/GaN heterostructures

    NASA Astrophysics Data System (ADS)

    Jana, Dipankar; Sharma, T. K.

    2016-07-01

    A fast and non-destructive method for probing the true signatures of 2D electron gas (2DEG) states in AlGaN/GaN heterostructures is presented. Two broad features superimposed with interference oscillations are observed in the low temperature photoluminescence (PL) spectrum. The two features are identified as the ground and excited 2DEG states which are confirmed by comparing the PL spectra of as-grown and top barrier layer etched samples. Broad PL features disappear at a certain temperature along with the associated interference oscillations. Furthermore, the two broad PL features depicts specific temperature and excitation intensity dependencies which make them easily distinguishable from the bandedge excitonic or defect related PL features. The presence of strong interference oscillations associated with the 2DEG PL features is explained by considering the localized generation of PL signal at the AlGaN/GaN heterointerface. Finally, a large value of the polarization induced electric field of ~1.01 MV cm-1 is reported from PL measurements for AlGaN/GaN HEMT structures. It became possible only when the true identification of 2DEG features was made possible by the proposed method.

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

    NASA Technical Reports Server (NTRS)

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

    2009-01-01

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

  12. Detection of the 2165 inverse centimeter (4.619 micron) XCN band in the spectrum of L1551 IRS 5

    NASA Technical Reports Server (NTRS)

    Tegler, Stephen C.; Weintraub, David A.; Allamandola, Louis J.; Sandford, Scott A.; Rettig, Terrence W.; Campins, Humberto

    1993-01-01

    We report the detection of a broad absorption band at 2165/cm in the spectrum of L1551 IRS 5. New laboratory results over the 2200-2100/cm wavenumber interval, performed with realistic interstellar ice analogs, suggest that this feature is due to a CN-containing compound. We will refer to this compound as XCN. We also confirm the presence of frozen CO through absorption bands at 2140/cm and 2135/cm. The relative abundance of solid state CO to frozen H2O is about 0.13 while the abundance of XCN seems comparable to that of frozen CO.

  13. Experimental Raman and IR spectral and theoretical studies of vibrational spectrum and molecular structure of Pantothenic acid (vitamin B5)

    NASA Astrophysics Data System (ADS)

    Srivastava, Mayuri; Singh, N. P.; Yadav, R. A.

    2014-08-01

    Vibrational spectrum of Pantothenic acid has been investigated using experimental IR and Raman spectroscopies and density functional theory methods available with the Gaussian 09 software. Vibrational assignments of the observed IR and Raman bands have been proposed in light of the results obtained from computations. In order to assign the observed IR and Raman frequencies the potential energy distributions (PEDs) have also been computed using GAR2PED software. Optimized geometrical parameters suggest that the overall symmetry of the molecule is C1. The molecule is found to possess eight conformations. Conformational analysis was carried out to obtain the most stable configuration of the molecule. In the present paper the vibrational features of the lowest energy conformer C-I have been studied. The two methyl groups have slightly distorted symmetries from C3V. The acidic Osbnd H bond is found to be the smallest one. To investigate molecular stability and bond strength we have used natural bond orbital analysis (NBO). Charge transfer occurs in the molecule have been shown by the calculated highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energies. The mapping of electron density iso-surface with electrostatic potential (ESP), has been carried out to get the information about the size, shape, charge density distribution and site of chemical reactivity of the molecule.

  14. Middle UV to near-IR spectrum of electron-excited SO2

    USGS Publications Warehouse

    Ajello, J.M.; Aguilar, A.; Mangina, R.S.; James, G.K.; Geissler, P.; Trafton, L.

    2008-01-01

    We investigated the electron impact–induced fluorescence spectrum of SO2 to provide excitation cross sections for modeling Io's emission spectrum and analyzing Cassini Imaging Science Subsystem observations. The electron-excited middle-ultraviolet visible optical near-infrared (VOIR) emission spectrum of SO2 gas was generated in the laboratory and studied from 2000 to 11,000 Å at a resolution of Δλ ∼ 2.5 Å full width at half maximum (FWHM). The VOIR laboratory spectrum longward of 6000 Å consists entirely of S I, II and O I, II multiplets for electron impact energies above ∼15 eV. Between 2000 and 6000 Å, we find previously identified molecular bands from both SO and SO2. This work represents a significant improvement in spectral resolution over our earlier work done at 18 Å FWHM. From a measurement of the medium-resolution spectrum, we provide detailed 25- and 100-eV emission cross sections for spectral features from 2000 to 11,000 Å. On the basis of these data, we suggest future ground-based and satellite telescopic observations in the VOIR that are of promise for understanding Io's atmosphere.

  15. Detection of the 2165 Inverse Centimeter (4.619 Micron) XCN Band in the Spectrum of L1551 IRS 5

    NASA Technical Reports Server (NTRS)

    Tegler, Stephen C.; Weintraub, David A.; Allamandola, Louis J.; Sandford, Scott A.; Rettig, Terrence W.; Campins, Humberto

    1993-01-01

    We report the detection of a broad absorption band at 2165 cm (4.619 microns) in the spectrum of L1551 IRS 5. New laboratory results over the 2200-2100 /cm wavenumber interval (4.55-4.76 microns), performed with realistic interstellar ice analogs, suggest that this feature is due to a CN-containing compound. We will refer to this compound as XCN. We also confirm the presence of frozen CO (both in nonpolar and polar matrices) through absorption bands at 2140 /cm (4.67 microns) and 2135 /cm (4.68 microns). The relative abundance of solid-state CO to frozen H2O is approx. 0.13 while the abundance of XCN seems comparable to that of frozen CO.

  16. [Measurements of IR absorption across section and spectrum simulation of lewisite].

    PubMed

    Zhang, Yuan-peng; Wang, Hai-tao; Zhang, Lin; Yang, Liu; Guo, Xiao-di; Bai, Yun; Sun, Hao

    2015-02-01

    The vapor infrared transmission spectra of varied concentration of lewisite-1 were measured by a long-path FT-IR spectrometer, and its characteristic frequencies are 814, 930, 1563 cm(-1); their infrared absorption cross section (a) were determined using Beer-Lambert law. The corresponding sigma values are 3.89 +/- 0.01, 1.43 +/- 0.06, 4.47 +/- 0.05 ( X 10(-20) cm2 x molecule(-1)). Two little teeny peaks, 1158, 1288 cm(-1) were found in the measured spectra. Density Functional Theory (DFT) was applied to calculated the infrared spectra of lewisite-1, -2, -3 on a b3lyp/6-311+g(d, p) level by Gauss09 package. The vibration modes were assigned by Gaussview5. 08. The calculated spectra and experimental spectra are in good agreement with each other in 600-1600 cm(-1) range, for the Person's r is 0.9991. The calculated spectra also showed three characteristic frequencies (293, 360, 374 cm(-1)) related to As atom. 0.977 was a scaling factor we determined for lewisite-1 through least-square error and its performance to scale lewisite-1, -2, -3 was acceptable. The results of this work are useful for monitoring environmental atmospheric concentrations of lewisite. PMID:25970914

  17. Quantitative IR Spectrum and Vibrational Assignments for Glycolaldehyde Vapor: Glycolaldehyde Measurements in Biomass Burning Plumes

    SciTech Connect

    Johnson, Timothy J.; Sams, Robert L.; Profeta, Luisa T.; Akagi, Sheryl; Burling, Ian R.; Yokelson, Robert J.; Williams, Stephen D.

    2013-04-15

    Glycolaldehyde (GA, 2-hydroxyethanal, C2H4O2) is a semi-volatile molecule of atmospheric importance, recently proposed as a precursor in the formation of aqueous-phase secondary organic aerosol (SOA). There are few methods to measure glycolaldehyde vapor, but infrared spectroscopy has been used successfully. Using vetted protocols we have completed the first assignment of all fundamental vibrational modes and derived quantitative IR absorption band strengths using both neat and pressure-broadened GA vapor. Even though GA is problematic due to its propensity to both dimerize and condense, our intensities agree well with the few previously published values. Using the reference ν10 band Q-branch at 860.51 cm-1, we have also determined GA mixing ratios in biomass burning plumes generated by field and laboratory burns of fuels from the southeastern and southwestern United States, including the first field measurements of glycolaldehyde in smoke. The GA emission factors were anti-correlated with modified combustion efficiency confirming release of GA from smoldering combustion. The GA emission factors (g of GA emitted per kg dry biomass burned on a dry mass basis) had a low dependence on fuel type consistent with the production mechanism being pyrolysis of cellulose. GA was emitted at 0.23 ± 0.13% of CO from field fires and we calculate that it accounts for ~18% of the aqueous-phase SOA precursors that we were able to measure.

  18. Intramolecular hydrogen bonding in 5-nitrosalicylaldehyde: IR spectrum and quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Moosavi-Tekyeh, Zainab; Taherian, Fatemeh; Tayyari, Sayyed Faramarz

    2016-05-01

    The structural parameters, and vibrational frequencies of 5-nitrosalicylaldehyde (5NSA) were studied by the FT-IR and Raman spectra and the quantum chemical calculations carried out at the B3LYP/6-311++G(d,p) level of theory in order to investigate the intramolecular hydrogen bonding (IHB) present in its structure. The strength and nature of IHB in the optimized structure of 5NSA were studied in detail by means of the atoms in molecules (AIM) and the natural bond orbital (NBO) approaches. The results obtained were then compared with the corresponding data for its parent molecule, salicylaldehyde (SA). Comparisons made between the geometrical structures for 5NSA and SA, their OH/OD stretching and out-of-plane bending modes, their enthalpies for the hydrogen bond, and their AIM parameters demonstrated a stronger H-bonding in 5NSA compared with that in SA. The calculated binding enthalpy (ΔHbind) for 5NSA was -10.92 kcal mol-1. The observed νOH and γOH appeared at about 3120 cm-1 and 786 cm-1 respectively. The stretching frequency shift of H-bond formation was 426 cm-1 which is consistent with ΔHbind and the strength of H-bond in 5NSA. The delocalization energies and electron delocalization indices derived by the NBO and AIM approaches indicate that the resonance effects were responsible for the stronger IHB in 5NSA than in SA.

  19. The sensitivity in the IR spectrum of the intact and pathological tissues by laser biophotometry.

    PubMed

    Ravariu, Cristian; Bondarciuc, Ala

    2014-03-01

    In this paper, we use the laser biophotometry for in vivo investigations, searching the most sensitive interactions of the near-infrared spectrum with different tissues. The experimental methods are based on the average reflection coefficient (ARC) measurements. For healthy persons, ARC is the average of five values provided by the biophotometer. The probe is applied on dry skin with minimum pilosity, in five regions: left-right shank, left-right forearm, and epigastrium. For the pathological tissues, the emitting terminal is moved over the suspected area, controlling the reflection coefficient level, till a minimum value occurs, as ARC-Pathological. Then, the probe is moved on the symmetrical healthy region of the body to read the complementary coefficient from intact tissue, ARC-Intact, from the same patient. The experimental results show an ARC range between 67 and 59 mW for intact tissues and a lower range, up to 58-42 mW, for pathological tissues. The method is efficient only in those pathological processes accompanied by variable skin depigmentation, water retention, inflammation, thrombosis, or swelling. Frequently, the ARC ranges are overlapping for some diseases. This induces uncertain diagnosis. Therefore, a statistical algorithm is adopted for a differential diagnosis. The laser biophotometry provides a quantitative biometric parameter, ARC, suitable for fast diagnosis in the internal and emergency medicine. These laser biophotometry measurements are representatives for the Romanian clinical trials.

  20. Phase transition, thermodynamics properties and IR spectrum of α- and γ-RDX: First principles and MD studies

    NASA Astrophysics Data System (ADS)

    Yuan, Jiaonan; Ji, Guangfu; Chen, Xiangrong; Wei, Dongqing; Zhao, Feng; Wu, Qiang

    2016-01-01

    In present letter, based on density functional theory plus dispersion (DFT-D) and a self-consistent charge density-functional tight-binding (SCC-DFTB) method, the structural and electronic properties are reported, and the phase transition are investigated by analyzing its thermodynamics properties and IR spectrum of RDX. The anisotropy of α- and γ-RDX were discussed at 0-10 GPa. By fitting the third-order Birch-Murnaghan equation of states, the bulk modulus and its pressure derivative of RDX were determined. The α-RDX phase is found stable at ambient condition, however, under pressures, both the values of lattice constants a, b, c and the ΔEvdw at around 4 GPa show abrupt changes which indicate a structural transition occurred. By analyzing the linear compressibility of a, b, c axes at 0-8 GPa, one clearly see that the molecules in α-RDX phase underwent rotations and translational motion to their position in the γ-RDX phase at about 4 GPa, which validates the α-γ phase transition. The IR spectra of α-form and γ-form RDX was calculated by analyzing the trajectory of molecules motion, which also show the phase transition from the spectra changes. Employing the quasi-harmonic Debye model, the enthalpy and specific heat were investigated at various pressures of both phases. The condition of equal enthalpies in both phases also indicates the phase transition of α-form to γ-form at around 4 GPa. The variation of specific heat with temperature approaches to the classical Dulong-Petit's law at high temperature, while at low-temperature it obeys the Debye's T3 law.

  1. Microwave spectrum of the H/sub 2/D/sup +/ ion: The 2/sub 20/ reverse arrow 2/sub 21/ transition

    SciTech Connect

    Saito, S.; Kawaguchi, K.; Hirota, E.

    1985-01-01

    The 2/sub 20/ reverse arrow 2/sub 21/ transition of H/sub 2/D/sup +/ was detected by using a dc discharge in a mixture of H/sub 2/ and D/sub 2/ with a hollow cathode cooled to liquid nitrogen temperature. The assignment was made on the basis of chemistry for production, the observed linewidth, and the lowering of the spectral intensity by the external magnetic field. The transition frequency was determined to be 155 987.185 +- 0.037 MHz.

  2. IR spectrum of the H(5)O(2)(+) cation in the context of proton disolvates L-H(+)-L.

    PubMed

    Stoyanov, Evgenii S; Reed, Christopher A

    2006-12-01

    The H(5)O(2)(+) ion has been studied in chlorocarbon, benzene, and weakly coordinating anion environments to bridge the gap between the gas-phase and traditional condensed-phase investigations. Symmetrical cations of the type [H(5)O(2)(+) x 4Solv] are formed via H-bonding with the terminal O-H groups. In the infrared spectrum, the nu(s)OH and nu(as)OH vibrations behave in a manner similar to those of common water molecules: the stronger is the H-bonding interaction with the surroundings, the lower is the frequency shift. A consistent pattern of IR bands from the central O-H(+)-O group is identified, regardless of the strength of the interaction of H(5)O(2)(+) with its environment. Three intense bands develop: a (860-995 cm-1), b (1045-1101 cm(-1)), and c (1672-1700 cm(-1)), as well as two weak bands, d ( approximately 1300 cm(-1)) and e ( approximately 1400-1500 cm(-1)). These fingerprint bands are highly characteristic for vibrations of O-H-O group irrespective of formal charge. They are seen in symmetrical proton disolvates of the type L-H(+)-L, where L is an O-atom donor (alcohol, ether, ketone, phosphate, etc.), and in [A-H-A](-) acid salts (A(-) = oxyanion). The commonality is equivalency of the two O-atoms, a short O...O distance (ca. 2.40 Angstrom), and a flat-bottomed potential well for the bridging proton, that is, a short, strong, low-barrier H-bond. Assignments for bands a-e are suggested in an attempt to resolve inconsistencies between experimental and calculated data.

  3. Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40](4-) on Ag(111).

    PubMed

    Aparicio-Anglès, Xavier; Clotet, Anna; Bo, Carles; Poblet, Josep M

    2011-09-01

    The adsorption of a polyoxometalate (POM) on a metal surface has been studied by means of a periodic plane wave DFT based method for the first time. In particular, we have analysed the most favourable adsorption sites of anion [SiW(12)O(40)](4-) on the Ag(111) surface and computed the infrared spectrum. Despite the intrinsic complexity of the system we have been able to fairly reproduce the observed IR spectrum and unambiguously discern the signal corresponding to W-O-Ag symmetric stretching, which appears at around 800 cm(-1).

  4. Mineralogy and Thermal Properties of V-Type Asteroid 956 Elisa: Evidence for Diogenitic Material from the Spitzer IRS (5-35 Micrometers) Spectrum

    NASA Technical Reports Server (NTRS)

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

    2010-01-01

    We present the thermal infrared (5-35 micrometer) spectrum of 956 Elisa as measured by the Spitzer Infrared Spectrograph ("IRS"; Houck,1.R. et .11. [20041. Astrophys, 1. SuppL 154, 18-24) together with new ground-based lightcurve data and near-IR spectra. From the visible lightcurve photometry, we determine a rotation period of 16.494 +/- 0.001 h, identify the rotational phase of the Spitzer observations, and estimate the visible absolute magnitude (Hv) at that rotational phase to be 12.58 +/- 0.04. From radiometric analysis of the thermal flux spectrum, we find that at the time of observation 956 Elisa had a projected radius of 5.3 +/- 0.4 km with a visible albedo pv = 0.142+/- 0.022, significantly lower than that of the prototype V-type asteroid, 4 Vesta. (This corresponds to a radius of 5.2 +/- 0.4 km at lightcurve mean.) Analysis with the standard thermal model (STM) results in a sub-solar temperature of 292.3 +/- 2.8 K and beaming parameter eta = 1.16 +/- 0.05. Thermophysical modeling places a lower limit of 20 J m(exp -2)K(exp -1)s(exp -1/2) on the thermal inertia of the asteroid's surface layer (if the surface is very smooth) but more likely values fall between 30 and 150 J m(exp -2)K(exp -1)s(exp -1/2) depending on the sense of rotation. The emissivity spectrum, calculated by dividing the measured thermal flux spectrum by the modeled thermal continuum, exhibits mineralogically interpretable spectral features within the 9-12 micrometer reststrahlen band, the 15-16.5 micrometer Si-O-Si stretching region, and the 16-25 micrometer reststrahlen region that are consistent with pyroxene of diogenitic composition: extant diogenitic pyroxenes fall within the narrow compositional range W0(sub 2+/-1)En(sub 74+/-2)Fs(sub 24+/-1). Spectral deconvolution of the 9-12 micrometer reststrahlen features indicates that up to approximately 20% olivine may also be present, suggesting an olivine-diogenite-like mineralogy. The mid-IR spectrum is inconsistent with non

  5. Mineralogy and thermal properties of V-type Asteroid 956 Elisa: Evidence for diogenitic material from the Spitzer IRS (5-35 μm) spectrum

    NASA Astrophysics Data System (ADS)

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

    2011-06-01

    We present the thermal infrared (5-35 μm) spectrum of 956 Elisa as measured by the Spitzer Infrared Spectrograph ("IRS"; Houck, J.R. et al. [2004]. Astrophys. J. Suppl. 154, 18-24) together with new groundbased lightcurve data and near-IR spectra. From the visible lightcurve photometry, we determine a rotation period of 16.494 ± 0.001 h, identify the rotational phase of the Spitzer observations, and estimate the visible absolute magnitude ( HV) at that rotational phase to be 12.58 ± 0.04. From radiometric analysis of the thermal flux spectrum, we find that at the time of observation 956 Elisa had a projected radius of 5.3 ± 0.4 km with a visible albedo p V = 0.142 ± 0.022, significantly lower than that of the prototype V-type asteroid, 4 Vesta. (This corresponds to a radius of 5.2 ± 0.4 km at lightcurve mean.) Analysis with the standard thermal model (STM) results in a sub-solar temperature of 292.3 ± 2.8 K and beaming parameter η = 1.16 ± 0.05. Thermophysical modeling places a lower limit of 20Jm-2K-1s on the thermal inertia of the asteroid's surface layer (if the surface is very smooth) but more likely values fall between 30 and 150Jm-2K-1s depending on the sense of rotation. The emissivity spectrum, calculated by dividing the measured thermal flux spectrum by the modeled thermal continuum, exhibits mineralogically interpretable spectral features within the 9-12 μm reststrahlen band, the 15-16.5 μm Si-O-Si stretching region, and the 16-25 μm reststrahlen region that are consistent with pyroxene of diogenitic composition: extant diogenitic pyroxenes fall within the narrow compositional range Wo 2±1En 74±2Fs 24±1. Spectral deconvolution of the 9-12 μm reststrahlen features indicates that up to ≈20% olivine may also be present, suggesting an olivine-diogenite-like mineralogy. The mid-IR spectrum is inconsistent with non-cumulate eucrite as the major component on the surface of 956 Elisa, although cumulate eucrite material may be present at

  6. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    NASA Astrophysics Data System (ADS)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

    2015-05-01

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H2O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0-4000 cm-1 is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

  7. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    SciTech Connect

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

    2015-05-21

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

  8. Multi-spectrum retrieval of Venus IR surface emissivity maps from VIRTIS/VEX nightside measurements at Themis Regio

    NASA Astrophysics Data System (ADS)

    Kappel, David; Arnold, Gabriele; Haus, Rainer

    2016-02-01

    Surface emissivity maps in the infrared can contribute to explore Venus' geology. Nightside radiance spectra at Themis Regio acquired by the IR mapping channel of the Visible and InfraRed Thermal Imaging Spectrometer (VIRTIS-M-IR) aboard Venus EXpress (VEX) are used to derive emissivity data from the three accessible spectral surface windows at 1.02, 1.10, and 1.18 μm. The measured spectra are simulated by applying a full radiative transfer model. Neglecting geologic activity, a multi-spectrum retrieval algorithm is utilized to determine the emissivity maps of the surface target as parameter vectors that are common to many spectrally resolved images that cover this target. Absolute emissivity values are difficult to obtain due to strong interferences from other parameters. The true emissivity mean of the target cannot be retrieved, nor can the emissivity mean of a retrieved map be strictly preset. The retrieved map can exhibit trends with latitude and topography that are probably artificial. Once the trends have been removed in a post-processing step, it can be observed that the magnitude of the resulting spatial emissivity fluctuations around their mean value increases with increasing mean value. A linear transformation is applied that converts the de-trended map to exhibit a defined emissivity mean value called reference emissivity, here 0.5, yielding the 'renormalized emissivity map' with accordingly transformed fluctuations. It is verified that renormalized emissivity maps are largely independent of the emissivity mean before renormalization, of modifications to interfering atmospheric, surface, and instrumental parameters, and of selected details of the retrieval pipeline and data calibration and preprocessing. Extremely large emissivity retrieval errors due to imperfect or unconsidered forward model parameters are effectively avoided. If the absolute emissivity at a given bin of the target were known, the absolute emissivity map of the entire target could be

  9. Fourier transform two-dimensional electronic-vibrational spectroscopy using an octave-spanning mid-IR probe.

    PubMed

    Gaynor, James D; Courtney, Trevor L; Balasubramanian, Madhumitha; Khalil, Munira

    2016-06-15

    The development of coherent Fourier transform two-dimensional electronic-vibrational (2D EV) spectroscopy with acousto-optic pulse-shaper-generated near-UV pump pulses and an octave-spanning broadband mid-IR probe pulse is detailed. A 2D EV spectrum of a silicon wafer demonstrates the full experimental capability of this experiment, and a 2D EV spectrum of dissolved hexacyanoferrate establishes the viability of our 2D EV experiment for studying condensed phase molecular ensembles. PMID:27304316

  10. Increasing the quantitative credibility of open-path Fourier transform infrared (FT-IR) spectroscopic data, with focus on several properties of the background spectrum.

    PubMed

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

    2013-03-01

    The choice of the type of background spectrum affects the credibility of open-path Fourier transform infrared spectroscopy (OP/FT-IR) data, and consequently, the quality of data analysis. We systematically investigated several properties of the background spectrum. The results show that a short-path background measured with the lowest amplifier gain could significantly reduce noise in the calculated absorbance spectrum, by at least 30% in our case. We demonstrated that by using a short-path background, data analysis is more resistant to interferences such as wavenumber shift or resolution alteration that occurs as a consequence of aging hardware or misalignment. We discussed a systematic error introduced into quantitative analyses by the short-path background and developed a procedure to correct that error. With this correction approach, a short-path background established five years ago was still found to be valid. By incorporating these findings into the protocol for quantitative analysis, we processed the measurements with two OP/FT-IR instruments set up side by side in the vicinity of a large dairy farm, to monitor NH3, CH4, and N2O. The two sets of calculated concentrations showed high agreement with each other. The findings of our investigations are helpful to atmospheric monitoring practitioners of OP/FT-IR spectroscopy and could also be a reference for future amendments to the protocols outlined in the guidelines of the U.S. Environmental Protection Agency, the American Society for Testing and Materials, and the European Committee for Standardization.

  11. The near-IR spectrum of NO(X˜ 2Π )-He detected through excitation into the A ˜ -state continuum: A joint experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    Beutner, V.; Zhang, S. G.; Meyer, H.; Kłos, J.

    2016-09-01

    We present the first measurement of a bound-state spectrum of the NO-He complex. The recorded spectrum is associated with the first overtone transition of the NO moiety. The IR absorption is detected by exciting the vibrationally excited complex to the A ˜ -state dissociation continuum. The resulting NO(A) fragment is subsequently ionized in the same laser pulse. We recorded two bands centered around the NO monomer rotational lines, Q11(0.5) and R11(0.5), consistent with an almost free rotation of the NO fragment within the complex. The origin of the spectrum is found at 3724.06 cm-1 blue shifted by 0.21 cm-1 from the corresponding NO monomer origin. The rotational structures of the spectrum are found to be in very good agreement with calculated spectra based on bound states derived from a set of high level ab initio potential energy surfaces [Kłos et al. J. Chem. Phys. 112, 2195 (2000)].

  12. Combinatorial Vibration-Mode Assignment for the FTIR Spectrum of Crystalline Melamine: A Strategic Approach toward Theoretical IR Vibrational Calculations of Triazine-Based Compounds.

    PubMed

    Yuan, Xiaohong; Luo, Kun; Zhang, Keqin; He, Julong; Zhao, Yuanchun; Yu, Dongli

    2016-09-29

    Although polymeric graphitic carbon nitride (g-C3N4) has been widely studied as metal-free photocatalyst, the description of its structure still remains a great challenge. Fourier transform infrared (FTIR) spectroscopy can provide complementary structural information. In this paper, we reconsider the representative crystalline melamine and develop a strategic approach to theoretically calculate the IR vibrations of this triazine-based nitrogen-rich system. IR calculations were based on three different models: a single molecule, a 4-molecule unit cell, and a 32-molecule cluster, respectively. By this comparative study the contribution of the intermolecular weak interactions were elucidated in detail. An accurate and visualized description on the experimental FTIR spectrum has been further presented by a combinatorial vibration-mode assignment based on the calculated potential energy distribution of the 32-molecule cluster. The theoretical approach reported in this study opens the way to the facile and accurate assignment for IR vibrational modes of other complex triazine-based compounds, such as g-C3N4. PMID:27598419

  13. The near-IR spectrum of NO(X˜ 2Π )-Ne detected through excitation into the Östate continuum: A joint experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    Kłos, J.; Zhang, S. G.; Meyer, H.

    2016-03-01

    We present new measurements of the near IR spectrum of NO-Ne in the region of the first NO overtone transition. The IR absorption is detected by exciting the vibrationally excited complex to the A ˜ -state dissociation continuum. The resulting NO(A) fragment is subsequently ionized in the same laser pulse. Spectra of the two lowest bands, A and B, are recorded. The spectra are compared with calculated spectra based on bound states derived from a new set of high level ab initio potential energy surfaces (PESs). For the calculation, the PESs are used with either fixed NO intermolecular distance or averaged for the vibrational states of NO (X ˜ , v = 0 or 2). Spectra based on the new PESs reproduce the experimental spectra better than theoretical spectra based on the older PESs of M. H. Alexander et al. [J. Chem. Phys. 114, 5588 (2001)]. Especially, spectra based on the two different vibrationally averaged PESs show a marked improvement in comparison to the one based on the fixed internuclear NO-distance. A fitted set of spectroscopic constants allows to reproduce most of the finer details of the measured spectra. Monitoring simultaneously the NO fragment ion and the parent ion channels while scanning the UV wavelength through the NO A-X hot-band region enabled us to confirm the NO-Ne A ˜ -state dissociation limit of 44233 ± 5 cm-1. These measurements also confirm the absence of a structured NO-Ne spectrum involving the A ˜ -state.

  14. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO{sup +}(H{sub 2}O) cluster using accurate potential energy and dipole moment surfaces

    SciTech Connect

    Homayoon, Zahra

    2014-09-28

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO{sup +}(H{sub 2}O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO{sup +}(H{sub 2}O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

  15. Aniso2D

    2005-07-01

    Aniso2d is a two-dimensional seismic forward modeling code. The earth is parameterized by an X-Z plane in which the seismic properties Can have monoclinic with x-z plane symmetry. The program uses a user define time-domain wavelet to produce synthetic seismograms anrwhere within the two-dimensional media.

  16. Towards 2D nanocomposites

    NASA Astrophysics Data System (ADS)

    Jang, Hyun-Sook; Yu, Changqian; Hayes, Robert; Granick, Steve

    2015-03-01

    Polymer vesicles (``polymersomes'') are an intriguing class of soft materials, commonly used to encapsulate small molecules or particles. Here we reveal they can also effectively incorporate nanoparticles inside their polymer membrane, leading to novel ``2D nanocomposites.'' The embedded nanoparticles alter the capacity of the polymersomes to bend and to stretch upon external stimuli.

  17. Mesh2d

    2011-12-31

    Mesh2d is a Fortran90 program designed to generate two-dimensional structured grids of the form [x(i),y(i,j)] where [x,y] are grid coordinates identified by indices (i,j). The x(i) coordinates alone can be used to specify a one-dimensional grid. Because the x-coordinates vary only with the i index, a two-dimensional grid is composed in part of straight vertical lines. However, the nominally horizontal y(i,j0) coordinates along index i are permitted to undulate or otherwise vary. Mesh2d also assignsmore » an integer material type to each grid cell, mtyp(i,j), in a user-specified manner. The complete grid is specified through three separate input files defining the x(i), y(i,j), and mtyp(i,j) variations.« less

  18. A novel 2D porous indium coordination polymer with tunable luminescent property

    NASA Astrophysics Data System (ADS)

    Li, Xuejiao; Wang, Fangfang; Yang, He; Xu, Bo; Li, Cuncheng

    2016-08-01

    A new Indium coordination polymer [In(pda)1.5(phen)]n1 based on 1,4-phenylenediacetic acid (H2pda) and phen = 1,10-phenanthroline was obtained under hydrothermal condition and further characterized by single crystal X-ray analysis and other physicochemical studies such as infrared spectrum (IR), elemental analysis, thermogravimetric analysis (TGA) and powder X-ray diffraction (PXRD). Structure analysis reveals that complex 1 exhibits 2D porous (6,3) connected layer structure. Luminescent property of 1 was investigated both in the solid state and in different solvents and the results indicated that complex 1 demonstrates distinct solvent dependent luminescent property.

  19. Two 2D silver(I) coordination polymers derived from mixed ligands: Syntheses, structures, photoluminescent and thermal properties

    NASA Astrophysics Data System (ADS)

    Liu, Fu-Jing; Sun, Di; Li, Yun-Hua; Hao, Hong-Jun; Huang, Rong-Bin; Zheng, Lan-Sun

    2011-07-01

    Two isomers of the aminobenzonitrile were reacted with Ag 2O and phthalic acid under ultrasonic condition, yielding two coordination polymers (CPs) of the formula [Ag 2( o-abn)(pa)] n ( 1) and [Ag 4( m-abn)(pa) 2] n ( 2). They have been characterized by elemental analysis, IR spectrum and single crystal X-ray diffraction. Both complexes 1 and 2 are 2D sheet structures which contain two different Ag(I) aggregates, 1D silver helical chain and 2D silver sheet for 1 and 2, respectively. The o-abn in 1 adopts a rare tridentate μ 3- N, N' N' mode to bridge the neighboring 1D silver chains to form a 2D coordination network, while the m-abn ligand just acts as a monodentate N-donor in 2 and does not contribute to the extension of the 2D silver sheet to the higher dimensionality. As the change of the relative position of amino and cyano groups of the aminobenzonitrile ligand, the dimensionality of the Ag(I) aggregates in 1 and 2 increases from 1D to 2D, which indicates that the relative positions of amino and cyano groups of aminobenzonitrile play an important role in the formation of the diverse Ag(I) aggregates, as a consequence, different 2D coordination networks are produced. Additionally, results about emissive behaviors and thermal stabilities of them are discussed.

  20. High divergent 2D grating

    NASA Astrophysics Data System (ADS)

    Wang, Jin; Ma, Jianyong; Zhou, Changhe

    2014-11-01

    A 3×3 high divergent 2D-grating with period of 3.842μm at wavelength of 850nm under normal incidence is designed and fabricated in this paper. This high divergent 2D-grating is designed by the vector theory. The Rigorous Coupled Wave Analysis (RCWA) in association with the simulated annealing (SA) is adopted to calculate and optimize this 2D-grating.The properties of this grating are also investigated by the RCWA. The diffraction angles are more than 10 degrees in the whole wavelength band, which are bigger than the traditional 2D-grating. In addition, the small period of grating increases the difficulties of fabrication. So we fabricate the 2D-gratings by direct laser writing (DLW) instead of traditional manufacturing method. Then the method of ICP etching is used to obtain the high divergent 2D-grating.

  1. 2-D or not 2-D, that is the question: A Northern California test

    SciTech Connect

    Mayeda, K; Malagnini, L; Phillips, W S; Walter, W R; Dreger, D

    2005-06-06

    Reliable estimates of the seismic source spectrum are necessary for accurate magnitude, yield, and energy estimation. In particular, how seismic radiated energy scales with increasing earthquake size has been the focus of recent debate within the community and has direct implications on earthquake source physics studies as well as hazard mitigation. The 1-D coda methodology of Mayeda et al. has provided the lowest variance estimate of the source spectrum when compared against traditional approaches that use direct S-waves, thus making it ideal for networks that have sparse station distribution. The 1-D coda methodology has been mostly confined to regions of approximately uniform complexity. For larger, more geophysically complicated regions, 2-D path corrections may be required. The complicated tectonics of the northern California region coupled with high quality broadband seismic data provides for an ideal ''apples-to-apples'' test of 1-D and 2-D path assumptions on direct waves and their coda. Using the same station and event distribution, we compared 1-D and 2-D path corrections and observed the following results: (1) 1-D coda results reduced the amplitude variance relative to direct S-waves by roughly a factor of 8 (800%); (2) Applying a 2-D correction to the coda resulted in up to 40% variance reduction from the 1-D coda results; (3) 2-D direct S-wave results, though better than 1-D direct waves, were significantly worse than the 1-D coda. We found that coda-based moment-rate source spectra derived from the 2-D approach were essentially identical to those from the 1-D approach for frequencies less than {approx}0.7-Hz, however for the high frequencies (0.7{le} f {le} 8.0-Hz), the 2-D approach resulted in inter-station scatter that was generally 10-30% smaller. For complex regions where data are plentiful, a 2-D approach can significantly improve upon the simple 1-D assumption. In regions where only 1-D coda correction is available it is still preferable over 2

  2. AnisWave 2D

    2004-08-01

    AnisWave2D is a 2D finite-difference code for a simulating seismic wave propagation in fully anisotropic materials. The code is implemented to run in parallel over multiple processors and is fully portable. A mesh refinement algorithm has been utilized to allow the grid-spacing to be tailored to the velocity model, avoiding the over-sampling of high-velocity materials that usually occurs in fixed-grid schemes.

  3. Large spectrum of HLA-C recognition by killer Ig-like receptor (KIR)2DL2 and KIR2DL3 and restricted C1 SPECIFICITY of KIR2DS2: dominant impact of KIR2DL2/KIR2DS2 on KIR2D NK cell repertoire formation.

    PubMed

    David, Gaëlle; Djaoud, Zakia; Willem, Catherine; Legrand, Nolwenn; Rettman, Pauline; Gagne, Katia; Cesbron, Anne; Retière, Christelle

    2013-11-01

    The interactions of killer Ig-like receptor 2D (KIR2D) with HLA-C ligands contribute to functional NK cell education and regulate NK cell functions. Although simple alloreactive rules have been established for inhibitory KIR2DL, those governing activating KIR2DS function are still undefined, and those governing the formation of the KIR2D repertoire are still debated. In this study, we investigated the specificity of KIR2DL1/2/3 and KIR2DS1/2, dissected each KIR2D function, and assessed the impact of revisited specificities on the KIR2D NK cell repertoire formation from a large cohort of 159 KIR and HLA genotyped individuals. We report that KIR2DL2(+) and KIR2DL3(+) NK cells reacted similarly against HLA-C(+) target cells, irrespective of C1 or C2 allele expression. In contrast, KIR2DL1(+) NK cells specifically reacted against C2 alleles, suggesting a larger spectrum of HLA-C recognition by KIR2DL2 and KIR2DL3 than KIR2DL1. KIR2DS2(+) KIR2DL2(-) NK cell clones were C1-reactive irrespective of their HLA-C environment. However, when KIR2DS2 and KIR2DL2 were coexpressed, NK cell inhibition via KIR2DL2 overrode NK cell activation via KIR2DS2. In contrast, KIR2DL1 and KIR2DS2 had an additive enhancing effect on NK cell responses against C1C1 target cells. KIR2DL2/3/S2 NK cells predominated within the KIR repertoire in KIR2DL2/S2(+) individuals. In contrast, the KIR2DL1/S1 NK cell compartment is dominant in C2C2 KIR2DL2/S2(-) individuals. Moreover, our results suggest that together with KIR2DL2, activating KIR2DS1 and KIR2DS2 expression limits KIR2DL1 acquisition on NK cells. Altogether, our results suggest that the NK cell repertoire is remolded by the activating and inhibitory KIR2D and their cognate ligands.

  4. Double resonance rotational spectroscopy of CH2D+

    NASA Astrophysics Data System (ADS)

    Töpfer, Matthias; Jusko, Pavol; Schlemmer, Stephan; Asvany, Oskar

    2016-09-01

    Context. Deuterated forms of CH are thought to be responsible for deuterium enrichment in lukewarm astronomical environments. There is no unambiguous detection of CH2D+ in space to date. Aims: Four submillimetre rotational lines of CH2D+ are documented in the literature. Our aim is to present a complete dataset of highly resolved rotational lines, including millimetre (mm) lines needed for a potential detection. Methods: We used a low-temperature ion trap and applied a novel IR-mm-wave double resonance method to measure the rotational lines of CH2D+. Results: We measured 21 low-lying (J ≤ 4) rotational transitions of CH2D+ between 23 GHz and 1.1 THz with accuracies close to 2 ppb.

  5. DYNA2D96. Explicit 2-D Hydrodynamic FEM Program

    SciTech Connect

    Whirley, R.G.

    1992-04-01

    DYNA2D is a vectorized, explicit, two-dimensional, axisymmetric and plane strain finite element program for analyzing the large deformation dynamic and hydrodynamic response of inelastic solids. DYNA2D contains 13 material models and 9 equations of state (EOS) to cover a wide range of material behavior. The material models implemented in all machine versions are: elastic, orthotropic elastic, kinematic/isotropic elastic plasticity, thermoelastoplastic, soil and crushable foam, linear viscoelastic, rubber, high explosive burn, isotropic elastic-plastic, temperature-dependent elastic-plastic. The isotropic and temperature-dependent elastic-plastic models determine only the deviatoric stresses. Pressure is determined by one of 9 equations of state including linear polynomial, JWL high explosive, Sack Tuesday high explosive, Gruneisen, ratio of polynomials, linear polynomial with energy deposition, ignition and growth of reaction in HE, tabulated compaction, and tabulated.

  6. Synthesis, experimental and theoretical studies on its crystal structure and FT-IR spectrum of new thiosemicarbazone compound E-2-(4-isopropylbenzylidene)thiosemicarbazone

    NASA Astrophysics Data System (ADS)

    Khalaji, Aliakbar Dehno; Mehrani, Sepideh; Eigner, Vaclav; Dusek, Michal

    2013-09-01

    The title compound E-2-(4-isopropylbenzylidene)thiosemicarbazone (1) derived from the reaction of 4-isopropylbenzaldehyde and thiosemicarbazide in ethanol solution has been synthesized and characterized by elemental analyses, FT-IR and 1H NMR spectroscopy and single-crystal X-ray diffraction. Its optimized geometry together with the theoretical assignment of the vibrational frequencies of the title compound has been computed by using density functional theory (DFT) method. In the gas phase the four conformers of the title compound were found and it was found that the conformer Sn1 is the most stable one. The title compound crystallizes in the monoclinic space group P21/c with unit cell parameters: a = 14.4054(4), b = 5.6832(10), c = 14.4337(3) Å, β = 93.306(2)°, V = 1179.70(5) Å3 and Z = 4.

  7. Use of IRS-P4 Ocean Color Monitor (OCM) images for tracing the red edge of the terrestrial vegetation reflectance spectrum

    NASA Astrophysics Data System (ADS)

    Raychaudhuri, B.

    2016-04-01

    A methodology is put forward to retrieve the red edge for terrestrial vegetated regions of IRS P4 Ocean Color Monitor (OCM) images. The objective is to utilize land-related portions of the archived OCM images that contain a significant amount of digital information on land cover. OCM band data were simulated from spectroradiometric reflectance of fresh green leaves and hyperspectral reflectance of vegetated regions derived from EO-1 Hyperion images. The red edge recovered from these model data using numerical techniques of Lagrange interpolation and inverted Gaussian was compared with the original one and reasonable accuracy was obtained. The technique was then applied to the actual red and near-infrared bands of OCM images, and red edge reflectance curves were computed for evergreen, deciduous and mangrove forest regions of the images for winter and spring seasons. Consistent results were obtained for seasonal changes, and vegetated and non-vegetated areas could be distinguished.

  8. Study on Angelica and its different extracts by Fourier transform infrared spectroscopy and two-dimensional correlation IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Hong-xia; Sun, Su-qin; Lv, Guang-hua; Chan, Kelvin K. C.

    2006-05-01

    In order to develop a rapid and effective analysis method for studying integrally the main constituents in the medicinal materials and their extracts, discriminating the extracts from different extraction process, comparing the categories of chemical constituents in the different extracts and monitoring the qualities of medicinal materials, we applied Fourier transform infrared spectroscopy (FT-IR) associated with second derivative infrared spectroscopy and two-dimensional correlation infrared spectroscopy (2D-IR) to study the main constituents in traditional Chinese medicine Angelica and its different extracts (extracted by petroleum ether, ethanol and water in turn). The findings indicated that FT-IR spectrum can provide many holistic variation rules of chemical constituents. Use of the macroscopical fingerprint characters of FT-IR and 2D-IR spectrum can not only identify the main chemical constituents in medicinal materials and their different extracts, but also compare the components differences among the similar samples. This analytical method is highly rapid, effective, visual and accurate for pharmaceutical research.

  9. RADON and DIRPOWER: Projection software for 2-D Fourier power spectra

    NASA Astrophysics Data System (ADS)

    Prince, Christopher M.

    1993-07-01

    Two-dimensional (2-D) Fourier analysis provides a method for spatial analysis of rock fabrics in thin section. RADON and DIRPOWER are analytical aids designed to create projections of 2-D real-valued functions, including 2-D Fourier power spectra. RADON is used to create parallel projections, projecting the power spectrum towards a line oriented at any angle relative to the spectrum. It provides an "edge-on" view of the power spectrum. DIRPOWER is used to create a Mean Directional Power Spectrum (MDPS), a circular projection used to assess the direction and degree of orientation within rock fabrics.

  10. MOSS2D V1

    2001-01-31

    This software reduces the data from two-dimensional kSA MOS program, k-Space Associates, Ann Arbor, MI. Initial MOS data is recorded without headers in 38 columns, with one row of data per acquisition per lase beam tracked. The final MOSS 2d data file is reduced, graphed, and saved in a tab-delimited column format with headers that can be plotted in any graphing software.

  11. NASA High-Speed 2D Photogrammetric Measurement System

    NASA Technical Reports Server (NTRS)

    Dismond, Harriett R.

    2012-01-01

    The object of this report is to provide users of the NASA high-speed 2D photogrammetric measurement system with procedures required to obtain drop-model trajectory and impact data for full-scale and sub-scale models. This guide focuses on use of the system for vertical drop testing at the NASA Langley Landing and Impact Research (LandIR) Facility.

  12. IR spectrum of CH3CN-BF3 in solid neon: matrix effects on the structure of a Lewis acid-base complex.

    PubMed

    Eigner, Audrey A; Rohde, John A; Knutson, Christopher C; Phillips, James A

    2007-02-15

    We have observed several IR bands of CH3CN-BF3 in neon and nitrogen matrices. For the 11B isotopomer in neon matrices, we observed the BF3 symmetric deformation band (nu7) as a doublet at 600 and 603 cm(-1), the BF3 symmetric stretching band (nu6) as a doublet at 833 and 838 cm(-1), the BF3 asymmetric stretching mode (nu13) at 1281 cm(-1) (partially obscured), and the C-N stretching mode (nu2) as a doublet at 2352 and 2356 cm(-1). The nitrogen matrix data are largely consistent with those reported recently, though we do propose a refinement of one band assignment. Comparisons of the frequencies of a few key, structurally sensitive vibrational modes either observed in various condensed-phase environments or calculated for two minimum-energy gas-phase structures indicate that inert matrix media significantly alter the structural properties of CH3CN-BF3. Specifically, the B-N dative bond compresses relative to the gas phase and other concomitant changes occur as well. Furthermore, the frequency shifts depict structural changes that occur across the various matrix hosts in a manner that largely parallels the degree of stabilization offered by these inert media.

  13. Efficient 2D MRI relaxometry using compressed sensing

    NASA Astrophysics Data System (ADS)

    Bai, Ruiliang; Cloninger, Alexander; Czaja, Wojciech; Basser, Peter J.

    2015-06-01

    Potential applications of 2D relaxation spectrum NMR and MRI to characterize complex water dynamics (e.g., compartmental exchange) in biology and other disciplines have increased in recent years. However, the large amount of data and long MR acquisition times required for conventional 2D MR relaxometry limits its applicability for in vivo preclinical and clinical MRI. We present a new MR pipeline for 2D relaxometry that incorporates compressed sensing (CS) as a means to vastly reduce the amount of 2D relaxation data needed for material and tissue characterization without compromising data quality. Unlike the conventional CS reconstruction in the Fourier space (k-space), the proposed CS algorithm is directly applied onto the Laplace space (the joint 2D relaxation data) without compressing k-space to reduce the amount of data required for 2D relaxation spectra. This framework is validated using synthetic data, with NMR data acquired in a well-characterized urea/water phantom, and on fixed porcine spinal cord tissue. The quality of the CS-reconstructed spectra was comparable to that of the conventional 2D relaxation spectra, as assessed using global correlation, local contrast between peaks, peak amplitude and relaxation parameters, etc. This result brings this important type of contrast closer to being realized in preclinical, clinical, and other applications.

  14. Atmospheric chemistry of sulfuryl fluoride: reaction with OH radicals, Cl atoms and O3, atmospheric lifetime, IR spectrum, and global warming potential.

    PubMed

    Andersen, M P Sulbaek; Blake, D R; Rowland, F S; Hurley, M D; Wallington, T J

    2009-02-15

    Sulfuryl fluoride (SO2F2) is a radiatively active industrial chemical released into the atmosphere in significant (ktonne/ year) quantities. The potential for SO2F2 to contribute to radiative forcing of climate change needs to be assessed. Long path length FTIR/smog chamber techniques were used to investigate the kinetics of the gas-phase reactions of Cl atoms, OH radicals, and O3 with SO2F2, in 700 Torr total pressure of air or N2 at 296 +/- 1 K. Upper limits of k(Cl + SO2F2) < 9 x 10(-19), k(OH + SO2F2) < 1.7 x 10(-14) and k(O3 + SO2F2) < 5.5 x 10(-24) cm3 molecule(-1) s(-1) were determined. Reaction with Cl atoms, OH radicals, or O3 does not provide an efficient removal mechanism for SO2F2. The infrared spectrum of SO2F2 is reported and a radiative efficiency of 0.196 W m(-2) ppbv(-1) was calculated. Historic production data estimates are presented which provide an upper limit for expected atmospheric concentrations. The radiative forcing of climate change associated with emissions of SO2F2 depends critically on the atmospheric lifetime of SO2F2. Further research is urgently needed to define the magnitude of potential nonatmospheric sinks.

  15. Conformers, infrared spectrum, UV-induced photochemistry, and near-IR-induced generation of two rare conformers of matrix-isolated phenylglycine

    SciTech Connect

    Borba, Ana Fausto, Rui; Gómez-Zavaglia, Andrea

    2014-10-21

    The conformational space of α-phenylglycine (PG) have been investigated theoretically at both the DFT/B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of approximation. Seventeen different minima were found on the investigated potential energy surfaces, which are characterized by different dominant intramolecular interactions: type I conformers are stabilized by hydrogen bonds of the type N–H···O=C, type II by a strong O–H···N hydrogen bond, type III by weak N–H···O–H hydrogen bonds, and type IV by a C=O···H–C contact. The calculations indicate also that entropic effects are relevant in determining the equilibrium populations of the conformers of PG in the gas phase, in particular in the case of conformers of type II, where the strong intramolecular O–H···N hydrogen bond considerably diminishes entropy by reducing the conformational mobility of the molecule. In consonance with the relative energies of the conformers and barriers for conformational interconversion, only 3 conformers of PG were observed for the compound isolated in cryogenic Ar, Xe, and N{sub 2} matrices: the conformational ground state (ICa), and forms ICc and IITa. All other significantly populated conformers existing in the gas phase prior to deposition convert either to conformer ICa or to conformer ICc during matrix deposition. The experimental observation of ICc had never been achieved hitherto. Narrowband near-IR irradiation of the first overtone of νOH vibrational mode of ICa and ICc in nitrogen matrices (at 6910 and 6930 cm{sup −1}, respectively) led to selective generation of two additional conformers of high-energy, ITc and ITa, respectively, which were also observed experimentally for the first time. In addition, these experiments also provided the key information for the detailed vibrational characterization of the 3 conformers initially present in the matrices. On the other hand, UV irradiation (λ = 255 nm) of PG isolated in a xenon matrix revealed that

  16. Conformers, infrared spectrum, UV-induced photochemistry, and near-IR-induced generation of two rare conformers of matrix-isolated phenylglycine.

    PubMed

    Borba, Ana; Gómez-Zavaglia, Andrea; Fausto, Rui

    2014-10-21

    The conformational space of α-phenylglycine (PG) have been investigated theoretically at both the DFT/B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of approximation. Seventeen different minima were found on the investigated potential energy surfaces, which are characterized by different dominant intramolecular interactions: type I conformers are stabilized by hydrogen bonds of the type N-H···O=C, type II by a strong O-H···N hydrogen bond, type III by weak N-H···O-H hydrogen bonds, and type IV by a C=O···H-C contact. The calculations indicate also that entropic effects are relevant in determining the equilibrium populations of the conformers of PG in the gas phase, in particular in the case of conformers of type II, where the strong intramolecular O-H···N hydrogen bond considerably diminishes entropy by reducing the conformational mobility of the molecule. In consonance with the relative energies of the conformers and barriers for conformational interconversion, only 3 conformers of PG were observed for the compound isolated in cryogenic Ar, Xe, and N2 matrices: the conformational ground state (ICa), and forms ICc and IITa. All other significantly populated conformers existing in the gas phase prior to deposition convert either to conformer ICa or to conformer ICc during matrix deposition. The experimental observation of ICc had never been achieved hitherto. Narrowband near-IR irradiation of the first overtone of νOH vibrational mode of ICa and ICc in nitrogen matrices (at 6910 and 6930 cm(-1), respectively) led to selective generation of two additional conformers of high-energy, ITc and ITa, respectively, which were also observed experimentally for the first time. In addition, these experiments also provided the key information for the detailed vibrational characterization of the 3 conformers initially present in the matrices. On the other hand, UV irradiation (λ = 255 nm) of PG isolated in a xenon matrix revealed that PG undergoes facile

  17. High-resolution FTIR spectroscopic analysis of the ν11 and ν2 + ν7 bands of 13C2D4

    NASA Astrophysics Data System (ADS)

    Gabona, M. G.; Tan, T. L.

    2016-06-01

    The FTIR spectrum of the ν11 band of 13C2D4 was recorded at a resolution of 0.0063 cm-1 in the 2130-2250 cm-1 region. This band was perturbed by the unobserved ν2 + ν7 band. By fitting 862 infrared transitions for the ν11 band with a rms deviation of 0.0024 cm-1 using a Watson's A-reduced Hamiltonian in the Ir representation including a Coriolis coupling constant, the rovibrational constants for the ν11 = 1 state and three rotational constants for the ν2 = ν7 = 1 state of 13C2D4 were derived for the first time. The band centers of ν11 and ν2 + ν7 were determined to be 2193.75982(25) cm-1 and 2184.613(11) cm-1 respectively.

  18. Unparticle example in 2D.

    PubMed

    Georgi, Howard; Kats, Yevgeny

    2008-09-26

    We discuss what can be learned about unparticle physics by studying simple quantum field theories in one space and one time dimension. We argue that the exactly soluble 2D theory of a massless fermion coupled to a massive vector boson, the Sommerfield model, is an interesting analog of a Banks-Zaks model, approaching a free theory at high energies and a scale-invariant theory with nontrivial anomalous dimensions at low energies. We construct a toy standard model coupling to the fermions in the Sommerfield model and study how the transition from unparticle behavior at low energies to free particle behavior at high energies manifests itself in interactions with the toy standard model particles.

  19. Noninvasive deep Raman detection with 2D correlation analysis

    NASA Astrophysics Data System (ADS)

    Kim, Hyung Min; Park, Hyo Sun; Cho, Youngho; Jin, Seung Min; Lee, Kang Taek; Jung, Young Mee; Suh, Yung Doug

    2014-07-01

    The detection of poisonous chemicals enclosed in daily necessaries is prerequisite essential for homeland security with the increasing threat of terrorism. For the detection of toxic chemicals, we combined a sensitive deep Raman spectroscopic method with 2D correlation analysis. We obtained the Raman spectra from concealed chemicals employing spatially offset Raman spectroscopy in which incident line-shaped light experiences multiple scatterings before being delivered to inner component and yielding deep Raman signal. Furthermore, we restored the pure Raman spectrum of each component using 2D correlation spectroscopic analysis with chemical inspection. Using this method, we could elucidate subsurface component under thick powder and packed contents in a bottle.

  20. IR Asterisms

    NASA Astrophysics Data System (ADS)

    Riess, Adam

    2010-09-01

    Observing asterisms for photometric calibration provides a "happy medium" between observing single stars which areobservable from the ground but lack statistics, and star clusters which have excellent statistics but are too crowded to observe from the ground.Asterisms in the IR for calibration have been less available than in the optical, e.g., Landolt's standard fields.While ad-hoc asterisms for calibration could be formed from 2MASS calibration, the photometric precision of 2MASSis relatively low, 0.02-0.05, for the fainter stars, m=9-13, that can still be observed without saturation in WFC3-IR.However, IR monitoring of variable phenomena {e.g., AGN SNe, stellar variables} from the ground has produced calibration of stars in asterisms with m=9-13 with a relative uncertainty of 0.001 to 0.01 mag due to the high frequency of monitoring. We have selected 4 such asterisms to observe. Because the stars are bright we need to use subarrays of 64x64 or 128x128 to get read out short enough to avoid saturation. The observations are obtained in pairs of 3 close stars, i.e., 2x3=6 stars per orbit in F125W and F160W as well as a F555W full frame to verify astrometry. In all we expect to measure 24 stars with m=9 to 14. The goal is to provide 2 calibrations, an independent zeropoint and its uncertainty as well as a measure of count rate non linearity. For the latter, an expected CRNL over 2 dex {5 mag} is expected tobe 0.02 mag.

  1. From Ultrafast Structure Determination to Steering Reactions: Mixed IR/Non-IR Multidimensional Vibrational Spectroscopies.

    PubMed

    van Wilderen, Luuk J G W; Bredenbeck, Jens

    2015-09-28

    Ultrafast multidimensional infrared spectroscopy is a powerful method for resolving features of molecular structure and dynamics that are difficult or impossible to address with linear spectroscopy. Augmenting the IR pulse sequences by resonant or nonresonant UV, Vis, or NIR pulses considerably extends the range of application and creates techniques with possibilities far beyond a pure multidimensional IR experiment. These include surface-specific 2D-IR spectroscopy with sub-monolayer sensitivity, ultrafast structure determination in non-equilibrium systems, triggered exchange spectroscopy to correlate reactant and product bands, exploring the interplay of electronic and nuclear degrees of freedom, investigation of interactions between Raman- and IR-active modes, imaging with chemical contrast, sub-ensemble-selective photochemistry, and even steering a reaction by selective IR excitation. We give an overview of useful mixed IR/non-IR pulse sequences, discuss their differences, and illustrate their application potential. PMID:26394274

  2. Mean flow and anisotropic cascades in decaying 2D turbulence

    NASA Astrophysics Data System (ADS)

    Liu, Chien-Chia; Cerbus, Rory; Gioia, Gustavo; Chakraborty, Pinaki

    2015-11-01

    Many large-scale atmospheric and oceanic flows are decaying 2D turbulent flows embedded in a non-uniform mean flow. Despite its importance for large-scale weather systems, the affect of non-uniform mean flows on decaying 2D turbulence remains unknown. In the absence of mean flow it is well known that decaying 2D turbulent flows exhibit the enstrophy cascade. More generally, for any 2D turbulent flow, all computational, experimental and field data amassed to date indicate that the spectrum of longitudinal and transverse velocity fluctuations correspond to the same cascade, signifying isotropy of cascades. Here we report experiments on decaying 2D turbulence in soap films with a non-uniform mean flow. We find that the flow transitions from the usual isotropic enstrophy cascade to a series of unusual and, to our knowledge, never before observed or predicted, anisotropic cascades where the longitudinal and transverse spectra are mutually independent. We discuss implications of our results for decaying geophysical turbulence.

  3. IR Windstreaks

    NASA Technical Reports Server (NTRS)

    2005-01-01

    [figure removed for brevity, see original site]

    Windstreaks are features caused by the interaction of wind and topographic landforms. The raised rims and bowls of impact craters causes a complex interaction such that the wind vortex in the lee of the crater can both scour away the surface dust and deposit it back in the center of the lee. If you look closely, you will see evidence of this in a darker 'rim' enclosing a brighter interior.

    This infrared image shows windstreaks in the region between Gordii Dorsum and Amazonis Mensa.

    Image information: IR instrument. Latitude -15.8, Longitude 215 East (145 West). 97 meter/pixel resolution.

    Note: this THEMIS visual image has not been radiometrically nor geometrically calibrated for this preliminary release. An empirical correction has been performed to remove instrumental effects. A linear shift has been applied in the cross-track and down-track direction to approximate spacecraft and planetary motion. Fully calibrated and geometrically projected images will be released through the Planetary Data System in accordance with Project policies at a later time.

    NASA's Jet Propulsion Laboratory manages the 2001 Mars Odyssey mission for NASA's Office of Space Science, Washington, D.C. The Thermal Emission Imaging System (THEMIS) was developed by Arizona State University, Tempe, in collaboration with Raytheon Santa Barbara Remote Sensing. The THEMIS investigation is led by Dr. Philip Christensen at Arizona State University. Lockheed Martin Astronautics, Denver, is the prime contractor for the Odyssey project, and developed and built the orbiter. Mission operations are conducted jointly from Lockheed Martin and from JPL, a division of the California Institute of Technology in Pasadena.

  4. Perspectives for spintronics in 2D materials

    NASA Astrophysics Data System (ADS)

    Han, Wei

    2016-03-01

    The past decade has been especially creative for spintronics since the (re)discovery of various two dimensional (2D) materials. Due to the unusual physical characteristics, 2D materials have provided new platforms to probe the spin interaction with other degrees of freedom for electrons, as well as to be used for novel spintronics applications. This review briefly presents the most important recent and ongoing research for spintronics in 2D materials.

  5. Quantitative 2D liquid-state NMR.

    PubMed

    Giraudeau, Patrick

    2014-06-01

    Two-dimensional (2D) liquid-state NMR has a very high potential to simultaneously determine the absolute concentration of small molecules in complex mixtures, thanks to its capacity to separate overlapping resonances. However, it suffers from two main drawbacks that probably explain its relatively late development. First, the 2D NMR signal is strongly molecule-dependent and site-dependent; second, the long duration of 2D NMR experiments prevents its general use for high-throughput quantitative applications and affects its quantitative performance. Fortunately, the last 10 years has witnessed an increasing number of contributions where quantitative approaches based on 2D NMR were developed and applied to solve real analytical issues. This review aims at presenting these recent efforts to reach a high trueness and precision in quantitative measurements by 2D NMR. After highlighting the interest of 2D NMR for quantitative analysis, the different strategies to determine the absolute concentrations from 2D NMR spectra are described and illustrated by recent applications. The last part of the manuscript concerns the recent development of fast quantitative 2D NMR approaches, aiming at reducing the experiment duration while preserving - or even increasing - the analytical performance. We hope that this comprehensive review will help readers to apprehend the current landscape of quantitative 2D NMR, as well as the perspectives that may arise from it.

  6. Staring 2-D hadamard transform spectral imager

    DOEpatents

    Gentry, Stephen M.; Wehlburg, Christine M.; Wehlburg, Joseph C.; Smith, Mark W.; Smith, Jody L.

    2006-02-07

    A staring imaging system inputs a 2D spatial image containing multi-frequency spectral information. This image is encoded in one dimension of the image with a cyclic Hadamarid S-matrix. The resulting image is detecting with a spatial 2D detector; and a computer applies a Hadamard transform to recover the encoded image.

  7. Buckled silicene formation on Ir(111).

    PubMed

    Meng, Lei; Wang, Yeliang; Zhang, Lizhi; Du, Shixuan; Wu, Rongting; Li, Linfei; Zhang, Yi; Li, Geng; Zhou, Haitao; Hofer, Werner A; Gao, Hong-Jun

    2013-02-13

    Silicene, a two-dimensional (2D) honeycomb structure similar to graphene, has been successfully fabricated on an Ir(111) substrate. It is characterized as a (√7×√7) superstructure with respect to the substrate lattice, as revealed by low energy electron diffraction and scanning tunneling microscopy. Such a superstructure coincides with the (√3×√3) superlattice of silicene. First-principles calculations confirm that this is a (√3×√3)silicene/(√7×√7)Ir(111) configuration and that it has a buckled conformation. Importantly, the calculated electron localization function shows that the silicon adlayer on the Ir(111) substrate has 2D continuity. This work provides a method to fabricate high-quality silicene and an explanation for the formation of the buckled silicene sheet.

  8. IR Variability of Eta Carinae

    NASA Astrophysics Data System (ADS)

    Smith, Nathan

    2007-02-01

    Every 5.5 years, η Carinae experiences a dramatic ``spectroscopic event'' when high-excitation lines in its UV, optical, and IR spectrum disappear, and its hard X-ray and radio continuum flux crash. This periodicity has been attributed to an eccentric binary system with a shell ejection occurring at periastron. In addition, η Car shows long term changes as it is still recovering from its giant 19th century outburst. Both types of variability are directly linked to the current mass-loss rate and dust formation in its wind. Mid-IR images and spectra with T-ReCS provide a direct measure of changes in the current bolometric luminosity and trace dust formation episodes. This will provide a direct measurement of the mass ejected. Near-IR emission lines trace related changes in the post-event wind and ionization changes in the circumstellar environment needed to test specific models for the cause of η Car's variability as it recovers from its recent ``event''. High resolution near-IR spectra with GNIRS will continue the important work of HST/STIS, investigating changes in the direct and reflected spectrum of the stellar wind, and ionization changes in the nebula.

  9. IR Variability of Eta Carinae

    NASA Astrophysics Data System (ADS)

    Smith, Nathan

    2008-02-01

    Every 5.5 years, η Carinae experiences a dramatic ``spectroscopic event'' when high-excitation lines in its UV, optical, and IR spectrum disappear, and its hard X-ray and radio continuum flux crash. This periodicity has been attributed to an eccentric binary system with a shell ejection occurring at periastron, and the next periastron event will occur at the very end of 2008. In addition, η Car shows long term changes as it is still recovering from its giant 19th century outburst. Both types of variability are directly linked to the current mass-loss rate and dust formation in its wind. Mid-IR images and spectra with T-ReCS provide a direct measure of changes in the current bolometric luminosity and a direct measure of the massw in dust formation episodes that may occur at periastron in the colliding wind shock. Near-IR emission lines trace related changes in the post-event wind and ionization changes in the circumstellar environment needed to test specific models for the cause of η Car's variability as it recovers from its recent ``event''. High resolution near-IR spectra with Phoenix will continue the important work of HST/STIS, investigating changes in the direct and reflected spectrum of the stellar wind, and ionization changes in the nebula.

  10. Visualizing Infrared (IR) Spectroscopy with Computer Animation

    NASA Technical Reports Server (NTRS)

    Abrams, Charles B.; Fine, Leonard W.

    1996-01-01

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

  11. 2D Array of Far-infrared Thermal Detectors: Noise Measurements and Processing Issues

    NASA Technical Reports Server (NTRS)

    Lakew, B.; Aslam, S.; Stevenson, T.

    2008-01-01

    A magnesium diboride (MgB2) detector 2D array for use in future space-based spectrometers is being developed at GSFC. Expected pixel sensitivities and comparison to current state-of-the-art infrared (IR) detectors will be discussed.

  12. 2D materials for nanophotonic devices

    NASA Astrophysics Data System (ADS)

    Xu, Renjing; Yang, Jiong; Zhang, Shuang; Pei, Jiajie; Lu, Yuerui

    2015-12-01

    Two-dimensional (2D) materials have become very important building blocks for electronic, photonic, and phononic devices. The 2D material family has four key members, including the metallic graphene, transition metal dichalcogenide (TMD) layered semiconductors, semiconducting black phosphorous, and the insulating h-BN. Owing to the strong quantum confinements and defect-free surfaces, these atomically thin layers have offered us perfect platforms to investigate the interactions among photons, electrons and phonons. The unique interactions in these 2D materials are very important for both scientific research and application engineering. In this talk, I would like to briefly summarize and highlight the key findings, opportunities and challenges in this field. Next, I will introduce/highlight our recent achievements. We demonstrated atomically thin micro-lens and gratings using 2D MoS2, which is the thinnest optical component around the world. These devices are based on our discovery that the elastic light-matter interactions in highindex 2D materials is very strong. Also, I would like to introduce a new two-dimensional material phosphorene. Phosphorene has strongly anisotropic optical response, which creates 1D excitons in a 2D system. The strong confinement in phosphorene also enables the ultra-high trion (charged exciton) binding energies, which have been successfully measured in our experiments. Finally, I will briefly talk about the potential applications of 2D materials in energy harvesting.

  13. Internal Photoemission Spectroscopy of 2-D Materials

    NASA Astrophysics Data System (ADS)

    Nguyen, Nhan; Li, Mingda; Vishwanath, Suresh; Yan, Rusen; Xiao, Shudong; Xing, Huili; Cheng, Guangjun; Hight Walker, Angela; Zhang, Qin

    Recent research has shown the great benefits of using 2-D materials in the tunnel field-effect transistor (TFET), which is considered a promising candidate for the beyond-CMOS technology. The on-state current of TFET can be enhanced by engineering the band alignment of different 2D-2D or 2D-3D heterostructures. Here we present the internal photoemission spectroscopy (IPE) approach to determine the band alignments of various 2-D materials, in particular SnSe2 and WSe2, which have been proposed for new TFET designs. The metal-oxide-2-D semiconductor test structures are fabricated and characterized by IPE, where the band offsets from the 2-D semiconductor to the oxide conduction band minimum are determined by the threshold of the cube root of IPE yields as a function of photon energy. In particular, we find that SnSe2 has a larger electron affinity than most semiconductors and can be combined with other semiconductors to form near broken-gap heterojunctions with low barrier heights which can produce a higher on-state current. The details of data analysis of IPE and the results from Raman spectroscopy and spectroscopic ellipsometry measurements will also be presented and discussed.

  14. 2D materials: to graphene and beyond.

    PubMed

    Mas-Ballesté, Rubén; Gómez-Navarro, Cristina; Gómez-Herrero, Julio; Zamora, Félix

    2011-01-01

    This review is an attempt to illustrate the different alternatives in the field of 2D materials. Graphene seems to be just the tip of the iceberg and we show how the discovery of alternative 2D materials is starting to show the rest of this iceberg. The review comprises the current state-of-the-art of the vast literature in concepts and methods already known for isolation and characterization of graphene, and rationalizes the quite disperse literature in other 2D materials such as metal oxides, hydroxides and chalcogenides, and metal-organic frameworks.

  15. Beam-Plasma Instabilities in a 2D Yukawa Lattice

    SciTech Connect

    Kyrkos, S.; Kalman, G. J.; Rosenberg, M.

    2009-06-05

    We consider a 2D Yukawa lattice of grains, with a beam of other charged grains moving in the lattice plane. In contrast to Vlasov plasmas, where the electrostatic instability excited by the beam is only longitudinal, here both longitudinal and transverse instabilities of the lattice phonons can develop. We determine and compare the transverse and longitudinal growth rates. The growth rate spectrum in wave number space exhibits remarkable gaps where no instability can develop. Depending on the system parameters, the transverse instability can be selectively excited.

  16. 2-d Finite Element Code Postprocessor

    1996-07-15

    ORION is an interactive program that serves as a postprocessor for the analysis programs NIKE2D, DYNA2D, TOPAZ2D, and CHEMICAL TOPAZ2D. ORION reads binary plot files generated by the two-dimensional finite element codes currently used by the Methods Development Group at LLNL. Contour and color fringe plots of a large number of quantities may be displayed on meshes consisting of triangular and quadrilateral elements. ORION can compute strain measures, interface pressures along slide lines, reaction forcesmore » along constrained boundaries, and momentum. ORION has been applied to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.« less

  17. Matrix models of 2d gravity

    SciTech Connect

    Ginsparg, P.

    1991-01-01

    These are introductory lectures for a general audience that give an overview of the subject of matrix models and their application to random surfaces, 2d gravity, and string theory. They are intentionally 1.5 years out of date.

  18. Matrix models of 2d gravity

    SciTech Connect

    Ginsparg, P.

    1991-12-31

    These are introductory lectures for a general audience that give an overview of the subject of matrix models and their application to random surfaces, 2d gravity, and string theory. They are intentionally 1.5 years out of date.

  19. Brittle damage models in DYNA2D

    SciTech Connect

    Faux, D.R.

    1997-09-01

    DYNA2D is an explicit Lagrangian finite element code used to model dynamic events where stress wave interactions influence the overall response of the system. DYNA2D is often used to model penetration problems involving ductile-to-ductile impacts; however, with the advent of the use of ceramics in the armor-anti-armor community and the need to model damage to laser optics components, good brittle damage models are now needed in DYNA2D. This report will detail the implementation of four brittle damage models in DYNA2D, three scalar damage models and one tensor damage model. These new brittle damage models are then used to predict experimental results from three distinctly different glass damage problems.

  20. Chemical Approaches to 2D Materials.

    PubMed

    Samorì, Paolo; Palermo, Vincenzo; Feng, Xinliang

    2016-08-01

    Chemistry plays an ever-increasing role in the production, functionalization, processing and applications of graphene and other 2D materials. This special issue highlights a selection of enlightening chemical approaches to 2D materials, which nicely reflect the breadth of the field and convey the excitement of the individuals involved in it, who are trying to translate graphene and related materials from the laboratory into a real, high-impact technology. PMID:27478083

  1. Chemical Approaches to 2D Materials.

    PubMed

    Samorì, Paolo; Palermo, Vincenzo; Feng, Xinliang

    2016-08-01

    Chemistry plays an ever-increasing role in the production, functionalization, processing and applications of graphene and other 2D materials. This special issue highlights a selection of enlightening chemical approaches to 2D materials, which nicely reflect the breadth of the field and convey the excitement of the individuals involved in it, who are trying to translate graphene and related materials from the laboratory into a real, high-impact technology.

  2. Glitter in a 2D monolayer.

    PubMed

    Yang, Li-Ming; Dornfeld, Matthew; Frauenheim, Thomas; Ganz, Eric

    2015-10-21

    We predict a highly stable and robust atomically thin gold monolayer with a hexagonal close packed lattice stabilized by metallic bonding with contributions from strong relativistic effects and aurophilic interactions. We have shown that the framework of the Au monolayer can survive 10 ps MD annealing simulations up to 1400 K. The framework is also able to survive large motions out of the plane. Due to the smaller number of bonds per atom in the 2D layer compared to the 3D bulk we observe significantly enhanced energy per bond (0.94 vs. 0.52 eV per bond). This is similar to the increase in bond strength going from 3D diamond to 2D graphene. It is a non-magnetic metal, and was found to be the global minima in the 2D space. Phonon dispersion calculations demonstrate high kinetic stability with no negative modes. This 2D gold monolayer corresponds to the top monolayer of the bulk Au(111) face-centered cubic lattice. The close-packed lattice maximizes the aurophilic interactions. We find that the electrons are completely delocalized in the plane and behave as 2D nearly free electron gas. We hope that the present work can inspire the experimental fabrication of novel free standing 2D metal systems.

  3. 2d index and surface operators

    NASA Astrophysics Data System (ADS)

    Gadde, Abhijit; Gukov, Sergei

    2014-03-01

    In this paper we compute the superconformal index of 2d (2, 2) supersymmetric gauge theories. The 2d superconformal index, a.k.a. flavored elliptic genus, is computed by a unitary matrix integral much like the matrix integral that computes the 4d superconformal index. We compute the 2d index explicitly for a number of examples. In the case of abelian gauge theories we see that the index is invariant under flop transition and under CY-LG correspondence. The index also provides a powerful check of the Seiberg-type duality for non-abelian gauge theories discovered by Hori and Tong. In the later half of the paper, we study half-BPS surface operators in = 2 super-conformal gauge theories. They are engineered by coupling the 2d (2, 2) supersymmetric gauge theory living on the support of the surface operator to the 4d = 2 theory, so that different realizations of the same surface operator with a given Levi type are related by a 2d analogue of the Seiberg duality. The index of this coupled system is computed by using the tools developed in the first half of the paper. The superconformal index in the presence of surface defect is expected to be invariant under generalized S-duality. We demonstrate that it is indeed the case. In doing so the Seiberg-type duality of the 2d theory plays an important role.

  4. Synthesis, structural elucidation and spectroscopic analysis of 3a,8b-dihydroxy-4-oxo-1H,2H,3H,3aH,4H,8bH-indeno[1,2-d]imidazolidin-2-iminium chloride

    NASA Astrophysics Data System (ADS)

    Uma Devi, T.; Priya, S.; Selvanayagam, S.; Ravikumar, K.; Anitha, K.

    2012-11-01

    Ninhydrin guanidinium chloride (3a,8b-dihydroxy-4-oxo-1H,2H,3H,3aH,4H,8bH-indeno [1,2-d]imidazolidin-2-iminium chloride) a semiorganic crystal was synthesized. The structure was determined using X-ray single crystal technique. Comparisons between the FT-IR spectrum of ninhydrin guanidinium chloride with ninhydrin were made. Melting point was found using thermal measurements. The molecular geometry, vibrational frequencies and Mulliken charges of the compound in the ground state have been calculated by the density functional theory (DFT) method with 3-21G(d,p) basis set and theoretical frequencies were compared with the experimental FT-IR spectrum. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, natural bond orbitals (NBO) and thermodynamic properties at various temperatures of the compound were investigated by theoretical calculations.

  5. Probing dipole-dipole interaction in a rubidium gas via double-quantum 2D spectroscopy.

    PubMed

    Gao, Feng; Cundiff, Steven T; Li, Hebin

    2016-07-01

    We have implemented double-quantum 2D spectroscopy on a rubidium vapor and shown that this technique provides sensitive and background-free detection of the dipole-dipole interaction. The 2D spectra include signals from both individual atoms and interatomic interactions, allowing quantitative studies of the interaction. A theoretical model based on the optical Bloch equations is used to reproduce the experimental spectrum and confirm the origin of double-quantum signals. PMID:27367074

  6. Orthotropic Piezoelectricity in 2D Nanocellulose

    NASA Astrophysics Data System (ADS)

    García, Y.; Ruiz-Blanco, Yasser B.; Marrero-Ponce, Yovani; Sotomayor-Torres, C. M.

    2016-10-01

    The control of electromechanical responses within bonding regions is essential to face frontier challenges in nanotechnologies, such as molecular electronics and biotechnology. Here, we present Iβ-nanocellulose as a potentially new orthotropic 2D piezoelectric crystal. The predicted in-layer piezoelectricity is originated on a sui-generis hydrogen bonds pattern. Upon this fact and by using a combination of ab-initio and ad-hoc models, we introduce a description of electrical profiles along chemical bonds. Such developments lead to obtain a rationale for modelling the extended piezoelectric effect originated within bond scales. The order of magnitude estimated for the 2D Iβ-nanocellulose piezoelectric response, ~pm V‑1, ranks this material at the level of currently used piezoelectric energy generators and new artificial 2D designs. Such finding would be crucial for developing alternative materials to drive emerging nanotechnologies.

  7. Orthotropic Piezoelectricity in 2D Nanocellulose

    PubMed Central

    García, Y.; Ruiz-Blanco, Yasser B.; Marrero-Ponce, Yovani; Sotomayor-Torres, C. M.

    2016-01-01

    The control of electromechanical responses within bonding regions is essential to face frontier challenges in nanotechnologies, such as molecular electronics and biotechnology. Here, we present Iβ-nanocellulose as a potentially new orthotropic 2D piezoelectric crystal. The predicted in-layer piezoelectricity is originated on a sui-generis hydrogen bonds pattern. Upon this fact and by using a combination of ab-initio and ad-hoc models, we introduce a description of electrical profiles along chemical bonds. Such developments lead to obtain a rationale for modelling the extended piezoelectric effect originated within bond scales. The order of magnitude estimated for the 2D Iβ-nanocellulose piezoelectric response, ~pm V−1, ranks this material at the level of currently used piezoelectric energy generators and new artificial 2D designs. Such finding would be crucial for developing alternative materials to drive emerging nanotechnologies. PMID:27708364

  8. 2D microwave imaging reflectometer electronics

    SciTech Connect

    Spear, A. G.; Domier, C. W. Hu, X.; Muscatello, C. M.; Ren, X.; Luhmann, N. C.; Tobias, B. J.

    2014-11-15

    A 2D microwave imaging reflectometer system has been developed to visualize electron density fluctuations on the DIII-D tokamak. Simultaneously illuminated at four probe frequencies, large aperture optics image reflections from four density-dependent cutoff surfaces in the plasma over an extended region of the DIII-D plasma. Localized density fluctuations in the vicinity of the plasma cutoff surfaces modulate the plasma reflections, yielding a 2D image of electron density fluctuations. Details are presented of the receiver down conversion electronics that generate the in-phase (I) and quadrature (Q) reflectometer signals from which 2D density fluctuation data are obtained. Also presented are details on the control system and backplane used to manage the electronics as well as an introduction to the computer based control program.

  9. Optical modulators with 2D layered materials

    NASA Astrophysics Data System (ADS)

    Sun, Zhipei; Martinez, Amos; Wang, Feng

    2016-04-01

    Light modulation is an essential operation in photonics and optoelectronics. With existing and emerging technologies increasingly demanding compact, efficient, fast and broadband optical modulators, high-performance light modulation solutions are becoming indispensable. The recent realization that 2D layered materials could modulate light with superior performance has prompted intense research and significant advances, paving the way for realistic applications. In this Review, we cover the state of the art of optical modulators based on 2D materials, including graphene, transition metal dichalcogenides and black phosphorus. We discuss recent advances employing hybrid structures, such as 2D heterostructures, plasmonic structures, and silicon and fibre integrated structures. We also take a look at the future perspectives and discuss the potential of yet relatively unexplored mechanisms, such as magneto-optic and acousto-optic modulation.

  10. Inkjet printing of 2D layered materials.

    PubMed

    Li, Jiantong; Lemme, Max C; Östling, Mikael

    2014-11-10

    Inkjet printing of 2D layered materials, such as graphene and MoS2, has attracted great interests for emerging electronics. However, incompatible rheology, low concentration, severe aggregation and toxicity of solvents constitute critical challenges which hamper the manufacturing efficiency and product quality. Here, we introduce a simple and general technology concept (distillation-assisted solvent exchange) to efficiently overcome these challenges. By implementing the concept, we have demonstrated excellent jetting performance, ideal printing patterns and a variety of promising applications for inkjet printing of 2D layered materials. PMID:25169938

  11. Inkjet printing of 2D layered materials.

    PubMed

    Li, Jiantong; Lemme, Max C; Östling, Mikael

    2014-11-10

    Inkjet printing of 2D layered materials, such as graphene and MoS2, has attracted great interests for emerging electronics. However, incompatible rheology, low concentration, severe aggregation and toxicity of solvents constitute critical challenges which hamper the manufacturing efficiency and product quality. Here, we introduce a simple and general technology concept (distillation-assisted solvent exchange) to efficiently overcome these challenges. By implementing the concept, we have demonstrated excellent jetting performance, ideal printing patterns and a variety of promising applications for inkjet printing of 2D layered materials.

  12. Construction of 2D atomic crystals on transition metal surfaces: graphene, silicene, and hafnene.

    PubMed

    Pan, Yi; Zhang, Lizhi; Huang, Li; Li, Linfei; Meng, Lei; Gao, Min; Huan, Qing; Lin, Xiao; Wang, Yeliang; Du, Shixuan; Freund, Hans-Joachim; Gao, Hong-Jun

    2014-06-12

    The synthesis and structures of graphene on Ru(0001) and Pt(111), silicene on Ag(111) and Ir(111) and the honeycomb hafnium lattice on Ir(111) are reviewed. Epitaxy on a transition metal (TM) substrate is a pro-mising method to produce a variety of two dimensional (2D) atomic crystals which potentially can be used in next generation electronic devices. This method is particularly valuable in the case of producing 2D materials that do not exist in 3D forms, for instance, silicene. Based on the intensive investigations of epitaxial graphene on TM in recent years, it is known that the quality of graphene is affected by many factors, including the interaction between the 2D material overlayer and the substrate, the lattice mismatch, the nucleation density at the early stage of growth. It is found that these factors also apply to many other epitaxial 2D crystals on TM. The knowledge from the reviewed systems will shine light on the design and synthesis of new 2D crystals with novel properties.

  13. Parallel stitching of 2D materials

    DOE PAGES

    Ling, Xi; Wu, Lijun; Lin, Yuxuan; Ma, Qiong; Wang, Ziqiang; Song, Yi; Yu, Lili; Huang, Shengxi; Fang, Wenjing; Zhang, Xu; et al

    2016-01-27

    Diverse parallel stitched 2D heterostructures, including metal–semiconductor, semiconductor–semiconductor, and insulator–semiconductor, are synthesized directly through selective “sowing” of aromatic molecules as the seeds in the chemical vapor deposition (CVD) method. Lastly, the methodology enables the large-scale fabrication of lateral heterostructures, which offers tremendous potential for its application in integrated circuits.

  14. Parallel Stitching of 2D Materials.

    PubMed

    Ling, Xi; Lin, Yuxuan; Ma, Qiong; Wang, Ziqiang; Song, Yi; Yu, Lili; Huang, Shengxi; Fang, Wenjing; Zhang, Xu; Hsu, Allen L; Bie, Yaqing; Lee, Yi-Hsien; Zhu, Yimei; Wu, Lijun; Li, Ju; Jarillo-Herrero, Pablo; Dresselhaus, Mildred; Palacios, Tomás; Kong, Jing

    2016-03-23

    Diverse parallel stitched 2D heterostructures, including metal-semiconductor, semiconductor-semiconductor, and insulator-semiconductor, are synthesized directly through selective "sowing" of aromatic molecules as the seeds in the chemical vapor deposition (CVD) method. The methodology enables the large-scale fabrication of lateral heterostructures, which offers tremendous potential for its application in integrated circuits.

  15. Computational Amide I 2D IR Spectroscopy as a Probe of Protein Structure and Dynamics

    NASA Astrophysics Data System (ADS)

    Reppert, Mike; Tokmakoff, Andrei

    2016-05-01

    Two-dimensional infrared spectroscopy of amide I vibrations is increasingly being used to study the structure and dynamics of proteins and peptides. Amide I, a primarily carbonyl stretching vibration of the protein backbone, provides information on secondary structures as a result of vibrational couplings and on hydrogen-bonding contacts when isotope labeling is used to isolate specific sites. In parallel with experiments, computational models of amide I spectra that use atomistic structures from molecular dynamics simulations have evolved to calculate experimental spectra. Mixed quantum-classical models use spectroscopic maps to translate the structural information into a quantum-mechanical Hamiltonian for the spectroscopically observed vibrations. This allows one to model the spectroscopy of large proteins, disordered states, and protein conformational dynamics. With improvements in amide I models, quantitative modeling of time-dependent structural ensembles and of direct feedback between experiments and simulations is possible. We review the advances in developing these models, their theoretical basis, and current and future applications.

  16. Application of 2D Non-Graphene Materials and 2D Oxide Nanostructures for Biosensing Technology

    PubMed Central

    Shavanova, Kateryna; Bakakina, Yulia; Burkova, Inna; Shtepliuk, Ivan; Viter, Roman; Ubelis, Arnolds; Beni, Valerio; Starodub, Nickolaj; Yakimova, Rositsa; Khranovskyy, Volodymyr

    2016-01-01

    The discovery of graphene and its unique properties has inspired researchers to try to invent other two-dimensional (2D) materials. After considerable research effort, a distinct “beyond graphene” domain has been established, comprising the library of non-graphene 2D materials. It is significant that some 2D non-graphene materials possess solid advantages over their predecessor, such as having a direct band gap, and therefore are highly promising for a number of applications. These applications are not limited to nano- and opto-electronics, but have a strong potential in biosensing technologies, as one example. However, since most of the 2D non-graphene materials have been newly discovered, most of the research efforts are concentrated on material synthesis and the investigation of the properties of the material. Applications of 2D non-graphene materials are still at the embryonic stage, and the integration of 2D non-graphene materials into devices is scarcely reported. However, in recent years, numerous reports have blossomed about 2D material-based biosensors, evidencing the growing potential of 2D non-graphene materials for biosensing applications. This review highlights the recent progress in research on the potential of using 2D non-graphene materials and similar oxide nanostructures for different types of biosensors (optical and electrochemical). A wide range of biological targets, such as glucose, dopamine, cortisol, DNA, IgG, bisphenol, ascorbic acid, cytochrome and estradiol, has been reported to be successfully detected by biosensors with transducers made of 2D non-graphene materials. PMID:26861346

  17. Application of 2D Non-Graphene Materials and 2D Oxide Nanostructures for Biosensing Technology.

    PubMed

    Shavanova, Kateryna; Bakakina, Yulia; Burkova, Inna; Shtepliuk, Ivan; Viter, Roman; Ubelis, Arnolds; Beni, Valerio; Starodub, Nickolaj; Yakimova, Rositsa; Khranovskyy, Volodymyr

    2016-01-01

    The discovery of graphene and its unique properties has inspired researchers to try to invent other two-dimensional (2D) materials. After considerable research effort, a distinct "beyond graphene" domain has been established, comprising the library of non-graphene 2D materials. It is significant that some 2D non-graphene materials possess solid advantages over their predecessor, such as having a direct band gap, and therefore are highly promising for a number of applications. These applications are not limited to nano- and opto-electronics, but have a strong potential in biosensing technologies, as one example. However, since most of the 2D non-graphene materials have been newly discovered, most of the research efforts are concentrated on material synthesis and the investigation of the properties of the material. Applications of 2D non-graphene materials are still at the embryonic stage, and the integration of 2D non-graphene materials into devices is scarcely reported. However, in recent years, numerous reports have blossomed about 2D material-based biosensors, evidencing the growing potential of 2D non-graphene materials for biosensing applications. This review highlights the recent progress in research on the potential of using 2D non-graphene materials and similar oxide nanostructures for different types of biosensors (optical and electrochemical). A wide range of biological targets, such as glucose, dopamine, cortisol, DNA, IgG, bisphenol, ascorbic acid, cytochrome and estradiol, has been reported to be successfully detected by biosensors with transducers made of 2D non-graphene materials.

  18. Mercury (I) nitroprusside: A 2D structure supported on homometallic interactions

    SciTech Connect

    Osiry, H.; Cano, A.; Reguera, L.; Lemus-Santana, A.A.; Reguera, E.

    2015-01-15

    The pentacyanonitrosylferrate complex anion, [Fe(CN){sub 5}NO]{sup 2−}, forms an insoluble solid with Hg(I) ion, of formula unit Hg{sub 2}[Fe(CN){sub 5}NO]·2H{sub 2}O, whose crystal structure and related properties are unknown. This contribution reports the preparation of that compound by the precipitation method and its structural study from X-ray powder patterns complemented with spectroscopic information from IR, Raman, and UV–vis techniques. The crystal structure was solved ab initio and then refined using the Rietveld method. The solid crystallizes with a triclinic unit cell, in the P−1 space group, with cell parameters a=10.1202(12), b=10.1000(13), c=7.4704(11) Å; α=110.664(10), β=110.114(10), γ=104.724(8) °. Within the unit cell, two formula units are accommodated (Z=2). It adopts a layered structure related with the coordination of the equatorial CN groups at their N end to the Hg atoms while the axial CN ligand remains unlinked. Within the layers neighboring Hg{sub 2}[Fe(CN){sub 5}NO] building units remain linked through four relatively strong Hg–Hg interactions, with an interatomic distance of 2.549(3) Å. The charge donation from the equatorial CN groups through their 5σ orbitals results into an increase for the electron density on the Hg atoms, which strengths the Hg–Hg bond. In the Raman spectrum, that metal–metal bond is detected as a stretching vibration band at 167 cm{sup −1}. The available free volume between neighboring layers accommodates two water molecules, which are stabilized within the framework through hydrogen bonds with the N end of the unlinked axial CN group. The removal of these weakly bonded water molecules results in structural disorder for the material 3D framework. - Graphical abstract: Assembling of Hg{sub 2}[Fe(CN){sub 5}NO] units through Hg–Hg interactions. - Highlights: • Homometallic Hg–Hg interactions in metal nitroprusside. • 2D structure supported on metal–metal interactions. • Crystal

  19. Stochastic Inversion of 2D Magnetotelluric Data

    SciTech Connect

    Chen, Jinsong

    2010-07-01

    The algorithm is developed to invert 2D magnetotelluric (MT) data based on sharp boundary parametrization using a Bayesian framework. Within the algorithm, we consider the locations and the resistivity of regions formed by the interfaces are as unknowns. We use a parallel, adaptive finite-element algorithm to forward simulate frequency-domain MT responses of 2D conductivity structure. Those unknown parameters are spatially correlated and are described by a geostatistical model. The joint posterior probability distribution function is explored by Markov Chain Monte Carlo (MCMC) sampling methods. The developed stochastic model is effective for estimating the interface locations and resistivity. Most importantly, it provides details uncertainty information on each unknown parameter. Hardware requirements: PC, Supercomputer, Multi-platform, Workstation; Software requirements C and Fortan; Operation Systems/version is Linux/Unix or Windows

  20. Explicit 2-D Hydrodynamic FEM Program

    1996-08-07

    DYNA2D* is a vectorized, explicit, two-dimensional, axisymmetric and plane strain finite element program for analyzing the large deformation dynamic and hydrodynamic response of inelastic solids. DYNA2D* contains 13 material models and 9 equations of state (EOS) to cover a wide range of material behavior. The material models implemented in all machine versions are: elastic, orthotropic elastic, kinematic/isotropic elastic plasticity, thermoelastoplastic, soil and crushable foam, linear viscoelastic, rubber, high explosive burn, isotropic elastic-plastic, temperature-dependent elastic-plastic. Themore » isotropic and temperature-dependent elastic-plastic models determine only the deviatoric stresses. Pressure is determined by one of 9 equations of state including linear polynomial, JWL high explosive, Sack Tuesday high explosive, Gruneisen, ratio of polynomials, linear polynomial with energy deposition, ignition and growth of reaction in HE, tabulated compaction, and tabulated.« less

  1. Stochastic Inversion of 2D Magnetotelluric Data

    2010-07-01

    The algorithm is developed to invert 2D magnetotelluric (MT) data based on sharp boundary parametrization using a Bayesian framework. Within the algorithm, we consider the locations and the resistivity of regions formed by the interfaces are as unknowns. We use a parallel, adaptive finite-element algorithm to forward simulate frequency-domain MT responses of 2D conductivity structure. Those unknown parameters are spatially correlated and are described by a geostatistical model. The joint posterior probability distribution function ismore » explored by Markov Chain Monte Carlo (MCMC) sampling methods. The developed stochastic model is effective for estimating the interface locations and resistivity. Most importantly, it provides details uncertainty information on each unknown parameter. Hardware requirements: PC, Supercomputer, Multi-platform, Workstation; Software requirements C and Fortan; Operation Systems/version is Linux/Unix or Windows« less

  2. Static & Dynamic Response of 2D Solids

    1996-07-15

    NIKE2D is an implicit finite-element code for analyzing the finite deformation, static and dynamic response of two-dimensional, axisymmetric, plane strain, and plane stress solids. The code is fully vectorized and available on several computing platforms. A number of material models are incorporated to simulate a wide range of material behavior including elasto-placicity, anisotropy, creep, thermal effects, and rate dependence. Slideline algorithms model gaps and sliding along material interfaces, including interface friction, penetration and single surfacemore » contact. Interactive-graphics and rezoning is included for analyses with large mesh distortions. In addition to quasi-Newton and arc-length procedures, adaptive algorithms can be defined to solve the implicit equations using the solution language ISLAND. Each of these capabilities and more make NIKE2D a robust analysis tool.« less

  3. Static & Dynamic Response of 2D Solids

    SciTech Connect

    Lin, Jerry

    1996-07-15

    NIKE2D is an implicit finite-element code for analyzing the finite deformation, static and dynamic response of two-dimensional, axisymmetric, plane strain, and plane stress solids. The code is fully vectorized and available on several computing platforms. A number of material models are incorporated to simulate a wide range of material behavior including elasto-placicity, anisotropy, creep, thermal effects, and rate dependence. Slideline algorithms model gaps and sliding along material interfaces, including interface friction, penetration and single surface contact. Interactive-graphics and rezoning is included for analyses with large mesh distortions. In addition to quasi-Newton and arc-length procedures, adaptive algorithms can be defined to solve the implicit equations using the solution language ISLAND. Each of these capabilities and more make NIKE2D a robust analysis tool.

  4. Explicit 2-D Hydrodynamic FEM Program

    SciTech Connect

    Lin, Jerry

    1996-08-07

    DYNA2D* is a vectorized, explicit, two-dimensional, axisymmetric and plane strain finite element program for analyzing the large deformation dynamic and hydrodynamic response of inelastic solids. DYNA2D* contains 13 material models and 9 equations of state (EOS) to cover a wide range of material behavior. The material models implemented in all machine versions are: elastic, orthotropic elastic, kinematic/isotropic elastic plasticity, thermoelastoplastic, soil and crushable foam, linear viscoelastic, rubber, high explosive burn, isotropic elastic-plastic, temperature-dependent elastic-plastic. The isotropic and temperature-dependent elastic-plastic models determine only the deviatoric stresses. Pressure is determined by one of 9 equations of state including linear polynomial, JWL high explosive, Sack Tuesday high explosive, Gruneisen, ratio of polynomials, linear polynomial with energy deposition, ignition and growth of reaction in HE, tabulated compaction, and tabulated.

  5. 2D photonic-crystal optomechanical nanoresonator.

    PubMed

    Makles, K; Antoni, T; Kuhn, A G; Deléglise, S; Briant, T; Cohadon, P-F; Braive, R; Beaudoin, G; Pinard, L; Michel, C; Dolique, V; Flaminio, R; Cagnoli, G; Robert-Philip, I; Heidmann, A

    2015-01-15

    We present the optical optimization of an optomechanical device based on a suspended InP membrane patterned with a 2D near-wavelength grating (NWG) based on a 2D photonic-crystal geometry. We first identify by numerical simulation a set of geometrical parameters providing a reflectivity higher than 99.8% over a 50-nm span. We then study the limitations induced by the finite value of the optical waist and lateral size of the NWG pattern using different numerical approaches. The NWG grating, pierced in a suspended InP 265-nm thick membrane, is used to form a compact microcavity involving the suspended nanomembrane as an end mirror. The resulting cavity has a waist size smaller than 10 μm and a finesse in the 200 range. It is used to probe the Brownian motion of the mechanical modes of the nanomembrane. PMID:25679837

  6. Compact 2-D graphical representation of DNA

    NASA Astrophysics Data System (ADS)

    Randić, Milan; Vračko, Marjan; Zupan, Jure; Novič, Marjana

    2003-05-01

    We present a novel 2-D graphical representation for DNA sequences which has an important advantage over the existing graphical representations of DNA in being very compact. It is based on: (1) use of binary labels for the four nucleic acid bases, and (2) use of the 'worm' curve as template on which binary codes are placed. The approach is illustrated on DNA sequences of the first exon of human β-globin and gorilla β-globin.

  7. 2D materials: Graphene and others

    NASA Astrophysics Data System (ADS)

    Bansal, Suneev Anil; Singh, Amrinder Pal; Kumar, Suresh

    2016-05-01

    Present report reviews the recent advancements in new atomically thick 2D materials. Materials covered in this review are Graphene, Silicene, Germanene, Boron Nitride (BN) and Transition metal chalcogenides (TMC). These materials show extraordinary mechanical, electronic and optical properties which make them suitable candidates for future applications. Apart from unique properties, tune-ability of highly desirable properties of these materials is also an important area to be emphasized on.

  8. Layer Engineering of 2D Semiconductor Junctions.

    PubMed

    He, Yongmin; Sobhani, Ali; Lei, Sidong; Zhang, Zhuhua; Gong, Yongji; Jin, Zehua; Zhou, Wu; Yang, Yingchao; Zhang, Yuan; Wang, Xifan; Yakobson, Boris; Vajtai, Robert; Halas, Naomi J; Li, Bo; Xie, Erqing; Ajayan, Pulickel

    2016-07-01

    A new concept for junction fabrication by connecting multiple regions with varying layer thicknesses, based on the thickness dependence, is demonstrated. This type of junction is only possible in super-thin-layered 2D materials, and exhibits similar characteristics as p-n junctions. Rectification and photovoltaic effects are observed in chemically homogeneous MoSe2 junctions between domains of different thicknesses. PMID:27136275

  9. Realistic and efficient 2D crack simulation

    NASA Astrophysics Data System (ADS)

    Yadegar, Jacob; Liu, Xiaoqing; Singh, Abhishek

    2010-04-01

    Although numerical algorithms for 2D crack simulation have been studied in Modeling and Simulation (M&S) and computer graphics for decades, realism and computational efficiency are still major challenges. In this paper, we introduce a high-fidelity, scalable, adaptive and efficient/runtime 2D crack/fracture simulation system by applying the mathematically elegant Peano-Cesaro triangular meshing/remeshing technique to model the generation of shards/fragments. The recursive fractal sweep associated with the Peano-Cesaro triangulation provides efficient local multi-resolution refinement to any level-of-detail. The generated binary decomposition tree also provides efficient neighbor retrieval mechanism used for mesh element splitting and merging with minimal memory requirements essential for realistic 2D fragment formation. Upon load impact/contact/penetration, a number of factors including impact angle, impact energy, and material properties are all taken into account to produce the criteria of crack initialization, propagation, and termination leading to realistic fractal-like rubble/fragments formation. The aforementioned parameters are used as variables of probabilistic models of cracks/shards formation, making the proposed solution highly adaptive by allowing machine learning mechanisms learn the optimal values for the variables/parameters based on prior benchmark data generated by off-line physics based simulation solutions that produce accurate fractures/shards though at highly non-real time paste. Crack/fracture simulation has been conducted on various load impacts with different initial locations at various impulse scales. The simulation results demonstrate that the proposed system has the capability to realistically and efficiently simulate 2D crack phenomena (such as window shattering and shards generation) with diverse potentials in military and civil M&S applications such as training and mission planning.

  10. 2D Spinodal Decomposition in Forced Turbulence

    NASA Astrophysics Data System (ADS)

    Fan, Xiang; Diamond, Patrick; Chacon, Luis; Li, Hui

    2015-11-01

    Spinodal decomposition is a second order phase transition for binary fluid mixture, from one thermodynamic phase to form two coexisting phases. The governing equation for this coarsening process below critical temperature, Cahn-Hilliard Equation, is very similar to 2D MHD Equation, especially the conserved quantities have a close correspondence between each other, so theories for MHD turbulence are used to study spinodal decomposition in forced turbulence. Domain size is increased with time along with the inverse cascade, and the length scale can be arrested by a forced turbulence with direct cascade. The two competing mechanisms lead to a stabilized domain size length scale, which can be characterized by Hinze Scale. The 2D spinodal decomposition in forced turbulence is studied by both theory and simulation with ``pixie2d.'' This work focuses on the relation between Hinze scale and spectra and cascades. Similarities and differences between spinodal decomposition and MHD are investigated. Also some transport properties are studied following MHD theories. This work is supported by the Department of Energy under Award Number DE-FG02-04ER54738.

  11. MAGNUM-2D computer code: user's guide

    SciTech Connect

    England, R.L.; Kline, N.W.; Ekblad, K.J.; Baca, R.G.

    1985-01-01

    Information relevant to the general use of the MAGNUM-2D computer code is presented. This computer code was developed for the purpose of modeling (i.e., simulating) the thermal and hydraulic conditions in the vicinity of a waste package emplaced in a deep geologic repository. The MAGNUM-2D computer computes (1) the temperature field surrounding the waste package as a function of the heat generation rate of the nuclear waste and thermal properties of the basalt and (2) the hydraulic head distribution and associated groundwater flow fields as a function of the temperature gradients and hydraulic properties of the basalt. MAGNUM-2D is a two-dimensional numerical model for transient or steady-state analysis of coupled heat transfer and groundwater flow in a fractured porous medium. The governing equations consist of a set of coupled, quasi-linear partial differential equations that are solved using a Galerkin finite-element technique. A Newton-Raphson algorithm is embedded in the Galerkin functional to formulate the problem in terms of the incremental changes in the dependent variables. Both triangular and quadrilateral finite elements are used to represent the continuum portions of the spatial domain. Line elements may be used to represent discrete conduits. 18 refs., 4 figs., 1 tab.

  12. Engineering light outcoupling in 2D materials.

    PubMed

    Lien, Der-Hsien; Kang, Jeong Seuk; Amani, Matin; Chen, Kevin; Tosun, Mahmut; Wang, Hsin-Ping; Roy, Tania; Eggleston, Michael S; Wu, Ming C; Dubey, Madan; Lee, Si-Chen; He, Jr-Hau; Javey, Ali

    2015-02-11

    When light is incident on 2D transition metal dichalcogenides (TMDCs), it engages in multiple reflections within underlying substrates, producing interferences that lead to enhancement or attenuation of the incoming and outgoing strength of light. Here, we report a simple method to engineer the light outcoupling in semiconducting TMDCs by modulating their dielectric surroundings. We show that by modulating the thicknesses of underlying substrates and capping layers, the interference caused by substrate can significantly enhance the light absorption and emission of WSe2, resulting in a ∼11 times increase in Raman signal and a ∼30 times increase in the photoluminescence (PL) intensity of WSe2. On the basis of the interference model, we also propose a strategy to control the photonic and optoelectronic properties of thin-layer WSe2. This work demonstrates the utilization of outcoupling engineering in 2D materials and offers a new route toward the realization of novel optoelectronic devices, such as 2D LEDs and solar cells.

  13. Edge absorption and circular photogalvanic effect in 2D topological insulator edges

    NASA Astrophysics Data System (ADS)

    Entin, M. V.; Magarill, L. I.

    2016-06-01

    The electron absorption on the edge states and the edge photocurrent of a 2D topological insulator (TI) are studied. We consider the optical transitions within linear edge branches of the energy spectrum. The interaction with impurities is taken into account. The circular polarization is found to produce the edge photocurrent, the direction of which is determined by light polarization and edge orientation.

  14. A Simulation Program for Dynamic Infrared (IR) Spectra

    ERIC Educational Resources Information Center

    Zoerb, Matthew C.; Harris, Charles B.

    2013-01-01

    A free program for the simulation of dynamic infrared (IR) spectra is presented. The program simulates the spectrum of two exchanging IR peaks based on simple input parameters. Larger systems can be simulated with minor modifications. The program is available as an executable program for PCs or can be run in MATLAB on any operating system. Source…

  15. SAR imaging via modern 2-D spectral estimation methods.

    PubMed

    DeGraaf, S R

    1998-01-01

    This paper discusses the use of modern 2D spectral estimation algorithms for synthetic aperture radar (SAR) imaging. The motivation for applying power spectrum estimation methods to SAR imaging is to improve resolution, remove sidelobe artifacts, and reduce speckle compared to what is possible with conventional Fourier transform SAR imaging techniques. This paper makes two principal contributions to the field of adaptive SAR imaging. First, it is a comprehensive comparison of 2D spectral estimation methods for SAR imaging. It provides a synopsis of the algorithms available, discusses their relative merits for SAR imaging, and illustrates their performance on simulated and collected SAR imagery. Some of the algorithms presented or their derivations are new, as are some of the insights into or analyses of the algorithms. Second, this work develops multichannel variants of four related algorithms, minimum variance method (MVM), reduced-rank MVM (RRMVM), adaptive sidelobe reduction (ASR) and space variant apodization (SVA) to estimate both reflectivity intensity and interferometric height from polarimetric displaced-aperture interferometric data. All of these interferometric variants are new. In the interferometric contest, adaptive spectral estimation can improve the height estimates through a combination of adaptive nulling and averaging. Examples illustrate that MVM, ASR, and SVA offer significant advantages over Fourier methods for estimating both scattering intensity and interferometric height, and allow empirical comparison of the accuracies of Fourier, MVM, ASR, and SVA interferometric height estimates.

  16. Local currents in a 2D topological insulator.

    PubMed

    Dang, Xiaoqian; Burton, J D; Tsymbal, Evgeny Y

    2015-12-23

    Symmetry protected edge states in 2D topological insulators are interesting both from the fundamental point of view as well as from the point of view of potential applications in nanoelectronics as perfectly conducting 1D channels and functional elements of circuits. Here using a simple tight-binding model and the Landauer-Büttiker formalism we explore local current distributions in a 2D topological insulator focusing on effects of non-magnetic impurities and vacancies as well as finite size effects. For an isolated edge state, we show that the local conductance decays into the bulk in an oscillatory fashion as explained by the complex band structure of the bulk topological insulator. We demonstrate that although the net conductance of the edge state is topologically protected, impurity scattering leads to intricate local current patterns. In the case of vacancies we observe vortex currents of certain chirality, originating from the scattering of current-carrying electrons into states localized at the edges of hollow regions. For finite size strips of a topological insulator we predict the formation of an oscillatory band gap in the spectrum of the edge states, the emergence of Friedel oscillations caused by an open channel for backscattering from an impurity and antiresonances in conductance when the Fermi energy matches the energy of the localized state created by an impurity. PMID:26610145

  17. Local currents in a 2D topological insulator.

    PubMed

    Dang, Xiaoqian; Burton, J D; Tsymbal, Evgeny Y

    2015-12-23

    Symmetry protected edge states in 2D topological insulators are interesting both from the fundamental point of view as well as from the point of view of potential applications in nanoelectronics as perfectly conducting 1D channels and functional elements of circuits. Here using a simple tight-binding model and the Landauer-Büttiker formalism we explore local current distributions in a 2D topological insulator focusing on effects of non-magnetic impurities and vacancies as well as finite size effects. For an isolated edge state, we show that the local conductance decays into the bulk in an oscillatory fashion as explained by the complex band structure of the bulk topological insulator. We demonstrate that although the net conductance of the edge state is topologically protected, impurity scattering leads to intricate local current patterns. In the case of vacancies we observe vortex currents of certain chirality, originating from the scattering of current-carrying electrons into states localized at the edges of hollow regions. For finite size strips of a topological insulator we predict the formation of an oscillatory band gap in the spectrum of the edge states, the emergence of Friedel oscillations caused by an open channel for backscattering from an impurity and antiresonances in conductance when the Fermi energy matches the energy of the localized state created by an impurity.

  18. Theoretical IR spectra of ionized naphthalene

    NASA Technical Reports Server (NTRS)

    Pauzat, F.; Talbi, D.; Miller, M. D.; DeFrees, D. J.; Ellinger, Y.

    1992-01-01

    We report the results of a theoretical study of the effect of ionization on the IR spectrum of naphthalene, using ab initio molecular orbital theory. For that purpose we determined the structures, band frequencies, and intensities of neutral and positively ionized naphthalene. The calculated frequencies and intensities allowed an assignment of the most important bands appearing in the newly reported experimental spectrum of the positive ion. Agreement with the experimental spectrum is satisfactory enough to take into consideration the unexpected and important result that ionization significantly affects the intensities of most vibrations. A possible consequence on the interpretation of the IR interstellar emission, generally supposed to originate from polycyclic aromatic hydrocarbons (PAHs), is briefly presented.

  19. GBL-2D Version 1.0: a 2D geometry boolean library.

    SciTech Connect

    McBride, Cory L. (Elemental Technologies, American Fort, UT); Schmidt, Rodney Cannon; Yarberry, Victor R.; Meyers, Ray J.

    2006-11-01

    This report describes version 1.0 of GBL-2D, a geometric Boolean library for 2D objects. The library is written in C++ and consists of a set of classes and routines. The classes primarily represent geometric data and relationships. Classes are provided for 2D points, lines, arcs, edge uses, loops, surfaces and mask sets. The routines contain algorithms for geometric Boolean operations and utility functions. Routines are provided that incorporate the Boolean operations: Union(OR), XOR, Intersection and Difference. A variety of additional analytical geometry routines and routines for importing and exporting the data in various file formats are also provided. The GBL-2D library was originally developed as a geometric modeling engine for use with a separate software tool, called SummitView [1], that manipulates the 2D mask sets created by designers of Micro-Electro-Mechanical Systems (MEMS). However, many other practical applications for this type of software can be envisioned because the need to perform 2D Boolean operations can arise in many contexts.

  20. Synthesis, structure and properties of one novel 2D Mn-heterocyclic carboxylic acid complex [Mn(TPA)Cl(H 2O)] n

    NASA Astrophysics Data System (ADS)

    Zhu, Peng; Li, Hui-Min

    2011-04-01

    A novel 2D layer complex [Mn(TPA)Cl(H 2O)] n ( 1) has been synthesized by two methods through the reaction of MnCl 2 and TPC or TPA under hydrothermal conditions and characterized by single crystal X-ray diffraction, elemental analysis, infrared spectrometry (IR), powder X-ray diffraction (XRD) and thermogravimetric analysis (TGA), where heterocyclic carboxylic acid ligand TPA = 2-(5-(pyridin-2-yl)-2H-tetrazol-2-yl)acetic acid, TPC = 2-(5-(pyridin-2-yl)-2H-tetrazol-2-yl)acetonitrile. The distorted octahedral Mn(II) centers are bridged by carboxylic O atoms resulting in the formation of a 1D chain. Then the 1D chains are connected with each other through TPA ligands into a 2D (3,3)-connected topology framework. The H-bonding interactions extend the complex into a three-dimensional network, and such weak interactions further stabilized the complex. Furthermore, solid-state fluorescence spectrum of complex 1 exhibits intense broad emissions at 396 nm at room temperature, which is red-shifted by 21 nm relative to that of free ligand TPA.

  1. Periodically sheared 2D Yukawa systems

    SciTech Connect

    Kovács, Anikó Zsuzsa; Hartmann, Peter; Donkó, Zoltán

    2015-10-15

    We present non-equilibrium molecular dynamics simulation studies on the dynamic (complex) shear viscosity of a 2D Yukawa system. We have identified a non-monotonic frequency dependence of the viscosity at high frequencies and shear rates, an energy absorption maximum (local resonance) at the Einstein frequency of the system at medium shear rates, an enhanced collective wave activity, when the excitation is near the plateau frequency of the longitudinal wave dispersion, and the emergence of significant configurational anisotropy at small frequencies and high shear rates.

  2. ENERGY LANDSCAPE OF 2D FLUID FORMS

    SciTech Connect

    Y. JIANG; ET AL

    2000-04-01

    The equilibrium states of 2D non-coarsening fluid foams, which consist of bubbles with fixed areas, correspond to local minima of the total perimeter. (1) The authors find an approximate value of the global minimum, and determine directly from an image how far a foam is from its ground state. (2) For (small) area disorder, small bubbles tend to sort inwards and large bubbles outwards. (3) Topological charges of the same sign repel while charges of opposite sign attract. (4) They discuss boundary conditions and the uniqueness of the pattern for fixed topology.

  3. WFR-2D: an analytical model for PWAS-generated 2D ultrasonic guided wave propagation

    NASA Astrophysics Data System (ADS)

    Shen, Yanfeng; Giurgiutiu, Victor

    2014-03-01

    This paper presents WaveFormRevealer 2-D (WFR-2D), an analytical predictive tool for the simulation of 2-D ultrasonic guided wave propagation and interaction with damage. The design of structural health monitoring (SHM) systems and self-aware smart structures requires the exploration of a wide range of parameters to achieve best detection and quantification of certain types of damage. Such need for parameter exploration on sensor dimension, location, guided wave characteristics (mode type, frequency, wavelength, etc.) can be best satisfied with analytical models which are fast and efficient. The analytical model was constructed based on the exact 2-D Lamb wave solution using Bessel and Hankel functions. Damage effects were inserted in the model by considering the damage as a secondary wave source with complex-valued directivity scattering coefficients containing both amplitude and phase information from wave-damage interaction. The analytical procedure was coded with MATLAB, and a predictive simulation tool called WaveFormRevealer 2-D was developed. The wave-damage interaction coefficients (WDICs) were extracted from harmonic analysis of local finite element model (FEM) with artificial non-reflective boundaries (NRB). The WFR-2D analytical simulation results were compared and verified with full scale multiphysics finite element models and experiments with scanning laser vibrometer. First, Lamb wave propagation in a pristine aluminum plate was simulated with WFR-2D, compared with finite element results, and verified by experiments. Then, an inhomogeneity was machined into the plate to represent damage. Analytical modeling was carried out, and verified by finite element simulation and experiments. This paper finishes with conclusions and suggestions for future work.

  4. Microwave Assisted 2D Materials Exfoliation

    NASA Astrophysics Data System (ADS)

    Wang, Yanbin

    Two-dimensional materials have emerged as extremely important materials with applications ranging from energy and environmental science to electronics and biology. Here we report our discovery of a universal, ultrafast, green, solvo-thermal technology for producing excellent-quality, few-layered nanosheets in liquid phase from well-known 2D materials such as such hexagonal boron nitride (h-BN), graphite, and MoS2. We start by mixing the uniform bulk-layered material with a common organic solvent that matches its surface energy to reduce the van der Waals attractive interactions between the layers; next, the solutions are heated in a commercial microwave oven to overcome the energy barrier between bulk and few-layers states. We discovered the minutes-long rapid exfoliation process is highly temperature dependent, which requires precise thermal management to obtain high-quality inks. We hypothesize a possible mechanism of this proposed solvo-thermal process; our theory confirms the basis of this novel technique for exfoliation of high-quality, layered 2D materials by using an as yet unknown role of the solvent.

  5. Multienzyme Inkjet Printed 2D Arrays.

    PubMed

    Gdor, Efrat; Shemesh, Shay; Magdassi, Shlomo; Mandler, Daniel

    2015-08-19

    The use of printing to produce 2D arrays is well established, and should be relatively facile to adapt for the purpose of printing biomaterials; however, very few studies have been published using enzyme solutions as inks. Among the printing technologies, inkjet printing is highly suitable for printing biomaterials and specifically enzymes, as it offers many advantages. Formulation of the inkjet inks is relatively simple and can be adjusted to a variety of biomaterials, while providing nonharmful environment to the enzymes. Here we demonstrate the applicability of inkjet printing for patterning multiple enzymes in a predefined array in a very straightforward, noncontact method. Specifically, various arrays of the enzymes glucose oxidase (GOx), invertase (INV) and horseradish peroxidase (HP) were printed on aminated glass surfaces, followed by immobilization using glutardialdehyde after printing. Scanning electrochemical microscopy (SECM) was used for imaging the printed patterns and to ascertain the enzyme activity. The successful formation of 2D arrays consisting of enzymes was explored as a means of developing the first surface confined enzyme based logic gates. Principally, XOR and AND gates, each consisting of two enzymes as the Boolean operators, were assembled, and their operation was studied by SECM. PMID:26214072

  6. IOT Overview: IR Instruments

    NASA Astrophysics Data System (ADS)

    Mason, E.

    In this instrument review chapter the calibration plans of ESO IR instruments are presented and briefly reviewed focusing, in particular, on the case of ISAAC, which has been the first IR instrument at VLT and whose calibration plan served as prototype for the coming instruments.

  7. IR laser chemistry

    NASA Astrophysics Data System (ADS)

    Quack, Martin

    1995-01-01

    Recent progress in IR laser chemistry is reviewed with stress on the conceptual background and experimental advances from our research group. In particular we discuss various experimental schemes in laser chemistry as related to thermal reactions and ordinary photochemistry, and new results in time and frequency resolved kinetic IR spectroscopy at the limit defined by the uncertainty relation. The recent detection of hyperfine effects in IR laser chemistry is reviewed as well as nonlinear intensity dependence over many orders of magnitude including observations of nonlinear intensity fall-off and IR laser ionization of molecules. An outlook is presented on different time scales for intramolecular processes and the resulting future possibilities of IR laser chemical reaction control.

  8. IR Hot Wave

    SciTech Connect

    Graham, T. B.

    2010-04-01

    The IR Hot Wave{trademark} furnace is a breakthrough heat treatment system for manufacturing metal components. Near-infrared (IR) radiant energy combines with IR convective heating for heat treating. Heat treatment is an essential process in the manufacture of most components. The controlled heating and cooling of a metal or metal alloy alters its physical, mechanical, and sometimes chemical properties without changing the object's shape. The IR Hot Wave{trademark} furnace offers the simplest, quickest, most efficient, and cost-effective heat treatment option for metals and metal alloys. Compared with other heat treatment alternatives, the IR Hot Wave{trademark} system: (1) is 3 to 15 times faster; (2) is 2 to 3 times more energy efficient; (3) is 20% to 50% more cost-effective; (4) has a {+-}1 C thermal profile compared to a {+-}10 C thermal profile for conventional gas furnaces; and (5) has a 25% to 50% smaller footprint.

  9. 2-D Inhomogeneous Modeling of the Solar CO Bands

    NASA Astrophysics Data System (ADS)

    Ayres, T. R.

    1996-05-01

    The recent discovery of off-limb emissions in the mid-IR ( ~ 5 mu m) vibration-rotation bands of solar carbon monoxide (CO) has sparked new interest in the formation of the molecular lines, and their ability to diagnose thermal conditions at high altitudes. The off-limb extensions of the strong CO lines indicate the penetration of cool material (T ~ 3500 K) several hundred kilometers into the otherwise hot (T ~ 6000 K) chromosphere. The origin of the cool gas, and its role in the thermal energy balance, remain controversial. The interpretation of the CO observations must rely heavily upon numerical modeling, in particular highly-inhomogeneous thermal structures arrayed in a 2-D scheme that can properly treat the geometry of the grazing rays at the solar limb. The radiation transport, itself, is especially simple for the CO off-limb emissions, because the fundamental bands form quite close to LTE (high collision rates; low spontaneous decay rates) and the background continuum is purely thermal as well (f--f transitions in H(-) and H). Thus, the geometrical aspects of the problem can be treated in considerably more detail than would be practical for typical NLTE scattering lines. I describe the recent modeling efforts, and the diagnostic potential of the CO bands for future observational studies of inhomogeneous surface structure on the Sun, and on other stars of late spectral type. This work was supported by NSF grant AST-9218063 to the University of Colorado.

  10. 2D to 3D transition of polymeric carbon nitride nanosheets

    SciTech Connect

    Chamorro-Posada, Pedro; Vázquez-Cabo, José; Martín-Ramos, Pablo; Martín-Gil, Jesús; Navas-Gracia, Luis M.; Dante, Roberto C.

    2014-11-15

    The transition from a prevalent turbostratic arrangement with low planar interactions (2D) to an array of polymeric carbon nitride nanosheets with stronger interplanar interactions (3D), occurring for samples treated above 650 °C, was detected by terahertz-time domain spectroscopy (THz-TDS). The simulated 3D material made of stacks of shifted quasi planar sheets composed of zigzagged polymer ribbons, delivered a XRD simulated pattern in relatively good agreement with the experimental one. The 2D to 3D transition was also supported by the simulation of THz-TDS spectra obtained from quantum chemistry calculations, in which the same broad bands around 2 THz and 1.5 THz were found for 2D and 3D arrays, respectively. This transition was also in accordance with the tightening of the interplanar distance probably due to an interplanar π bond contribution, as evidenced also by a broad absorption around 2.6 eV in the UV–vis spectrum, which appeared in the sample treated at 650 °C, and increased in the sample treated at 700 °C. The band gap was calculated for 1D and 2D cases. The value of 3.374 eV for the 2D case is, within the model accuracy and precision, in a relative good agreement with the value of 3.055 eV obtained from the experimental results. - Graphical abstract: 2D lattice mode vibrations and structural changes correlated with the so called “2D to 3D transition”. - Highlights: • A 2D to 3D transition has been detected for polymeric carbon nitride. • THz-TDS allowed us to discover and detect the 2D to 3D transition of polymeric carbon nitride. • We propose a structure for polymeric carbon nitride confirming it with THz-TDS.

  11. Isolated gramicidin peptides probed by IR spectroscopy.

    PubMed

    Rijs, Anouk M; Kabeláč, Martin; Abo-Riziq, Ali; Hobza, Pavel; de Vries, Mattanjah S

    2011-07-11

    We report double-resonant IR/UV ion-dip spectroscopy of neutral gramicidin peptides in the gas phase. The IR spectra of gramicidin A and C, recorded in both the 1000 cm(-1) to 1800 cm(-1) and the 2700 to 3750 cm(-1) region, allow structural analysis. By studying this broad IR range, various local intramolecular interactions are probed, and complementary IR modes can be accessed. Ab initio quantum chemical calculations are used to support the interpretation of the experimental IR spectra. The comparison of the calculated frequencies with the experimental IR spectrum probed via the strong infrared absorptions of all the amide groups (NH stretch, C=O stretch and NH bend), shows evidence for a helical structure in the gas phase, which is similar to that in the condensed phase. Additionally, we show that to improve the spectral resolution when studying large neutral molecular structures of the size of gramicidin, the use of heavier carrier gas could be advantageous.

  12. Canard configured aircraft with 2-D nozzle

    NASA Technical Reports Server (NTRS)

    Child, R. D.; Henderson, W. P.

    1978-01-01

    A closely-coupled canard fighter with vectorable two-dimensional nozzle was designed for enhanced transonic maneuvering. The HiMAT maneuver goal of a sustained 8g turn at a free-stream Mach number of 0.9 and 30,000 feet was the primary design consideration. The aerodynamic design process was initiated with a linear theory optimization minimizing the zero percent suction drag including jet effects and refined with three-dimensional nonlinear potential flow techniques. Allowances were made for mutual interference and viscous effects. The design process to arrive at the resultant configuration is described, and the design of a powered 2-D nozzle model to be tested in the LRC 16-foot Propulsion Wind Tunnel is shown.

  13. 2D Electrostatic Actuation of Microshutter Arrays

    NASA Technical Reports Server (NTRS)

    Burns, Devin E.; Oh, Lance H.; Li, Mary J.; Kelly, Daniel P.; Kutyrev, Alexander S.; Moseley, Samuel H.

    2015-01-01

    Electrostatically actuated microshutter arrays consisting of rotational microshutters (shutters that rotate about a torsion bar) were designed and fabricated through the use of models and experiments. Design iterations focused on minimizing the torsional stiffness of the microshutters, while maintaining their structural integrity. Mechanical and electromechanical test systems were constructed to measure the static and dynamic behavior of the microshutters. The torsional stiffness was reduced by a factor of four over initial designs without sacrificing durability. Analysis of the resonant behavior of the microshutters demonstrates that the first resonant mode is a torsional mode occurring around 3000 Hz. At low vacuum pressures, this resonant mode can be used to significantly reduce the drive voltage necessary for actuation requiring as little as 25V. 2D electrostatic latching and addressing was demonstrated using both a resonant and pulsed addressing scheme.

  14. 2D Electrostatic Actuation of Microshutter Arrays

    NASA Technical Reports Server (NTRS)

    Burns, Devin E.; Oh, Lance H.; Li, Mary J.; Jones, Justin S.; Kelly, Daniel P.; Zheng, Yun; Kutyrev, Alexander S.; Moseley, Samuel H.

    2015-01-01

    An electrostatically actuated microshutter array consisting of rotational microshutters (shutters that rotate about a torsion bar) were designed and fabricated through the use of models and experiments. Design iterations focused on minimizing the torsional stiffness of the microshutters, while maintaining their structural integrity. Mechanical and electromechanical test systems were constructed to measure the static and dynamic behavior of the microshutters. The torsional stiffness was reduced by a factor of four over initial designs without sacrificing durability. Analysis of the resonant behavior of the microshutter arrays demonstrates that the first resonant mode is a torsional mode occurring around 3000 Hz. At low vacuum pressures, this resonant mode can be used to significantly reduce the drive voltage necessary for actuation requiring as little as 25V. 2D electrostatic latching and addressing was demonstrated using both a resonant and pulsed addressing scheme.

  15. 2D quantum gravity from quantum entanglement.

    PubMed

    Gliozzi, F

    2011-01-21

    In quantum systems with many degrees of freedom the replica method is a useful tool to study the entanglement of arbitrary spatial regions. We apply it in a way that allows them to backreact. As a consequence, they become dynamical subsystems whose position, form, and extension are determined by their interaction with the whole system. We analyze, in particular, quantum spin chains described at criticality by a conformal field theory. Its coupling to the Gibbs' ensemble of all possible subsystems is relevant and drives the system into a new fixed point which is argued to be that of the 2D quantum gravity coupled to this system. Numerical experiments on the critical Ising model show that the new critical exponents agree with those predicted by the formula of Knizhnik, Polyakov, and Zamolodchikov.

  16. Graphene suspensions for 2D printing

    NASA Astrophysics Data System (ADS)

    Soots, R. A.; Yakimchuk, E. A.; Nebogatikova, N. A.; Kotin, I. A.; Antonova, I. V.

    2016-04-01

    It is shown that, by processing a graphite suspension in ethanol or water by ultrasound and centrifuging, it is possible to obtain particles with thicknesses within 1-6 nm and, in the most interesting cases, 1-1.5 nm. Analogous treatment of a graphite suspension in organic solvent yields eventually thicker particles (up to 6-10 nm thick) even upon long-term treatment. Using the proposed ink based on graphene and aqueous ethanol with ethylcellulose and terpineol additives for 2D printing, thin (~5 nm thick) films with sheet resistance upon annealing ~30 MΩ/□ were obtained. With the ink based on aqueous graphene suspension, the sheet resistance was ~5-12 kΩ/□ for 6- to 15-nm-thick layers with a carrier mobility of ~30-50 cm2/(V s).

  17. VizieR Online Data Catalog: c2d Spitzer final data release (DR4) (Evans+, 2003)

    NASA Astrophysics Data System (ADS)

    Evans, N. J., II; Allen, L. E.; Blake, G. A.; Boogert, A. C. A.; Bourke, T.; Harvey, P. M.; Kessler, J. E.; Koerner, D. W.; Lee, C. W.; Mundy, L. G.; Myers, P. C.; Padgett, D. L.; Pontoppidan, K.; Sargent, A. I.; Stapelfeldt, K. R.; van Dishoeck, E. F.; Young, C. H.; Young, K. E.

    2014-05-01

    This is the final delivery (DR4, Fall 2006 and Fall 2007) of the Spitzer Space Telescope "From Molecular Cores to Planet-Forming Disks" (c2d) Legacy Project. The data are also available as Enhanced Products from the Spitzer Science Center (SSC). c2d has delivered 867 catalogs. IRSA has merged these delivered catalogs into four groups - Clouds, Off-Cloud, Cores, Stars - and serves them through the general catalog search engine Gator. Many of the delivered catalogs, images and spectra are accessible through IRSA's general search service, Atlas. As a service to its users, the CDS has downloaded a dataset containing most of the c2d data (but not all columns) from the IRSA archive. The individual catalogs are listed below: C2D Fall '07 Full CLOUDS Catalog (CHA_II, LUP, OPH, PER, SER) C2D Fall '07 High Reliability (HREL) CLOUDS Catalog (CHA_II, LUP, OPH, PER, SER) C2D Fall '07 candidate Young Stellar Objects (YSO) CLOUDS Catalog (CHA_II, LUP, OPH, PER, SER) C2D Fall '07 Full OFF-CLOUD Catalog (CHA_II, LUP, OPH, PER, SER) C2D Fall '07 candidate Young Stellar Objects (YSO) OFF-CLOUD Catalog (CHA_II, LUP, OPH, PER, SER) C2D Fall '07 Full CORES Catalog C2D Fall '07 candidate Young Stellar Objects (YSO) CORES Catalog C2D Fall '07 Full STARS Catalog C2D Fall '07 candidate Young Stellar Objects (YSO) STARS Catalog These tables have been merged into a single table at CDS. All three SIRTF instruments (Infrared Array Camera [IRAC], Multiband Imaging Photometer for SIRTF [MIPS], and Infrared Spectrograph [IRS]) were used to observe sources that span the evolutionary sequence from molecular cores to protoplanetary disks, encompassing a wide range of cloud masses, stellar masses, and star-forming environments. (1 data file).

  18. Metrology for graphene and 2D materials

    NASA Astrophysics Data System (ADS)

    Pollard, Andrew J.

    2016-09-01

    The application of graphene, a one atom-thick honeycomb lattice of carbon atoms with superlative properties, such as electrical conductivity, thermal conductivity and strength, has already shown that it can be used to benefit metrology itself as a new quantum standard for resistance. However, there are many application areas where graphene and other 2D materials, such as molybdenum disulphide (MoS2) and hexagonal boron nitride (h-BN), may be disruptive, areas such as flexible electronics, nanocomposites, sensing and energy storage. Applying metrology to the area of graphene is now critical to enable the new, emerging global graphene commercial world and bridge the gap between academia and industry. Measurement capabilities and expertise in a wide range of scientific areas are required to address this challenge. The combined and complementary approach of varied characterisation methods for structural, chemical, electrical and other properties, will allow the real-world issues of commercialising graphene and other 2D materials to be addressed. Here, examples of metrology challenges that have been overcome through a multi-technique or new approach are discussed. Firstly, the structural characterisation of defects in both graphene and MoS2 via Raman spectroscopy is described, and how nanoscale mapping of vacancy defects in graphene is also possible using tip-enhanced Raman spectroscopy (TERS). Furthermore, the chemical characterisation and removal of polymer residue on chemical vapour deposition (CVD) grown graphene via secondary ion mass spectrometry (SIMS) is detailed, as well as the chemical characterisation of iron films used to grow large domain single-layer h-BN through CVD growth, revealing how contamination of the substrate itself plays a role in the resulting h-BN layer. In addition, the role of international standardisation in this area is described, outlining the current work ongoing in both the International Organization of Standardization (ISO) and the

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

    NASA Astrophysics Data System (ADS)

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

    2006-11-01

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

  20. FT-IR vibrational spectrum and DFT:B3LYP/6-31G and B3LYP/6-311G structure and vibrational analysis of glycinate-guanidoacetate nickel (II) complex: [Ni(Gly)(Gaa)].

    PubMed

    Ramos, Joanna Maria; Versiane, Otavio; Felcman, Judith; Téllez S, Claudio A

    2009-02-01

    The glycinate-guanidoacetate nickel (II) complex was synthesized and obtained as a crystalline powder. The characterization of this complex was performed by means of the experimental methods: CHN-O elemental analysis, atomic absorption spectrometry, thermo-gravimetric analysis and infrared spectrum. Density functional theory calculations, DFT:B3LYP/6-31G and B3LYP/6-311G, were performed for the determination of geometrical structure and vibrational assignment for the glycinate-guanidoacetate nickel (II) complex. A full discussion of the framework vibrational modes was done using as criteria the study of the distorted geometric structures generated for each one of the vibrational modes in the low energy region. As results of this research we have obtained and characterized a novel complex, glycinate-guanidoacetate nickel (II), [Ni(Gly)(Gaa)], and we deduced the most probable structure using the experimental data of the infrared spectrum in conjunction with the theoretical DFT procedures. The calculated DFT spectra in the high and low energy regions agree well with the observed ones.

  1. CYP2D6*36 gene arrangements within the cyp2d6 locus: association of CYP2D6*36 with poor metabolizer status.

    PubMed

    Gaedigk, Andrea; Bradford, L Dianne; Alander, Sarah W; Leeder, J Steven

    2006-04-01

    Unexplained cases of CYP2D6 genotype/phenotype discordance continue to be discovered. In previous studies, several African Americans with a poor metabolizer phenotype carried the reduced function CYP2D6*10 allele in combination with a nonfunctional allele. We pursued the possibility that these alleles harbor either a known sequence variation (i.e., CYP2D6*36 carrying a gene conversion in exon 9 along the CYP2D6*10-defining 100C>T single-nucleotide polymorphism) or novel sequences variation(s). Discordant cases were evaluated by long-range polymerase chain reaction (PCR) to test for gene rearrangement events, and a 6.6-kilobase pair PCR product encompassing the CYP2D6 gene was cloned and entirely sequenced. Thereafter, allele frequencies were determined in different study populations comprising whites, African Americans, and Asians. Analyses covering the CYP2D7 to 2D6 gene region established that CYP2D6*36 did not only exist as a gene duplication (CYP2D6*36x2) or in tandem with *10 (CYP2D6*36+*10), as previously reported, but also by itself. This "single" CYP2D6*36 allele was found in nine African Americans and one Asian, but was absent in the whites tested. Ultimately, the presence of CYP2D6*36 resolved genotype/phenotype discordance in three cases. We also discovered an exon 9 conversion-positive CYP2D6*4 gene in a duplication arrangement (CYP2D6*4Nx2) and a CYP2D6*4 allele lacking 100C>T (CYP2D6*4M) in two white subjects. The discovery of an allele that carries only one CYP2D6*36 gene copy provides unequivocal evidence that both CYP2D6*36 and *36x2 are associated with a poor metabolizer phenotype. Given a combined frequency of between 0.5 and 3% in African Americans and Asians, genotyping for CYP2D6*36 should improve the accuracy of genotype-based phenotype prediction in these populations.

  2. Vibrational spectrum and structure of CoO6: a model compound for molecular oxygen reversible binding on cobalt oxides and salts; a combined IR matrix isolation and theoretical study.

    PubMed

    Marzouk, Asma; Danset, Delphine; Zhou, Ming Fei; Gong, Yu; Alikhani, Mohammad E; Manceron, Laurent

    2011-08-18

    The formation and structure of a novel species, a disuperoxo-cobalt dioxide complex (CoO(6)), has been investigated using matrix isolation in solid neon and argon, coupled to infrared spectroscopy and by quantum chemical methods. It is found that CoO(6) can be formed by successive complexation of cobalt dioxide by molecular oxygen without activation energy by diffusion of ground state O(2) molecules at 9K in the dark. The IR data on one combination and seven fundamentals, isotopic effects, and quantum chemical calculations are both consistent with an asymmetrical structure with two slightly nonequivalent oxygen ligands complexing a cobalt dioxide subunit. Evidence for other, metastable states is also presented, but the data are not complete. The electronic structure and formation pathway of this unique, formally +VI oxidation state, complex has been investigated using several functionals of current DFT within the broken-symmetry unrestricted formalism. It has been shown that the M06L pure local functional well reproduce the experimental observations. The ground electronic state is predicted to be an open shell (2)A'' doublet with the quartet states above by more than 9 kcal/mol and the sextet lying even higher in energy. The ground state has a strong and complex multireference character that hinders the use of more precise multireference approaches and requires caution in the methodology to be used. The geometrical, energetic, and vibrational properties have been computed.

  3. Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses

    DOE PAGES

    Gordon, Elijah E.; Xiang, Hongjun; Koehler, Jurgen; Whangbo, Myung -Hwan

    2016-03-01

    The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4 and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of DFT calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3,more » both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir4+ spin orientation of Na2IrO3 should have nonzero components along the c- and a-axes directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir4+ ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir4+ ions are less negative in Na2IrO3 than in Sr3NiIrO6, Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. As a result, the spin-orbital entanglement for the 5d spin-half ions Ir4+ is not as strong as has been assumed lately.« less

  4. Spin orientations of the spin-half Ir(4+) ions in Sr3NiIrO6, Sr2IrO4, and Na2IrO3: Density functional, perturbation theory, and Madelung potential analyses.

    PubMed

    Gordon, Elijah E; Xiang, Hongjun; Köhler, Jürgen; Whangbo, Myung-Hwan

    2016-03-21

    The spins of the low-spin Ir(4+) (S = 1/2, d(5)) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4, and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir(4+) spin orientation of Na2IrO3 should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir(4+) ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir(4+) ions are less negative in Na2IrO3 than in Sr3NiIrO6 and Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The spin-orbital entanglement for the 5d spin-half ions Ir(4+) is not as strong as has been assumed.

  5. A new inversion method for (T2, D) 2D NMR logging and fluid typing

    NASA Astrophysics Data System (ADS)

    Tan, Maojin; Zou, Youlong; Zhou, Cancan

    2013-02-01

    One-dimensional nuclear magnetic resonance (1D NMR) logging technology has some significant limitations in fluid typing. However, not only can two-dimensional nuclear magnetic resonance (2D NMR) provide some accurate porosity parameters, but it can also identify fluids more accurately than 1D NMR. In this paper, based on the relaxation mechanism of (T2, D) 2D NMR in a gradient magnetic field, a hybrid inversion method that combines least-squares-based QR decomposition (LSQR) and truncated singular value decomposition (TSVD) is examined in the 2D NMR inversion of various fluid models. The forward modeling and inversion tests are performed in detail with different acquisition parameters, such as magnetic field gradients (G) and echo spacing (TE) groups. The simulated results are discussed and described in detail, the influence of the above-mentioned observation parameters on the inversion accuracy is investigated and analyzed, and the observation parameters in multi-TE activation are optimized. Furthermore, the hybrid inversion can be applied to quantitatively determine the fluid saturation. To study the effects of noise level on the hybrid method and inversion results, the numerical simulation experiments are performed using different signal-to-noise-ratios (SNRs), and the effect of different SNRs on fluid typing using three fluid models are discussed and analyzed in detail.

  6. 2-D Path Corrections for Local and Regional Coda Waves: A Test of Transportability

    SciTech Connect

    Mayeda, K M; Malagnini, L; Phillips, W S; Walter, W R; Dreger, D S; Morasca, P

    2005-07-13

    Reliable estimates of the seismic source spectrum are necessary for accurate magnitude, yield, and energy estimation. In particular, how seismic radiated energy scales with increasing earthquake size has been the focus of recent debate within the community and has direct implications on earthquake source physics studies as well as hazard mitigation. The 1-D coda methodology of Mayeda et al. [2003] has provided the lowest variance estimate of the source spectrum when compared against traditional approaches that use direct S-waves, thus making it ideal for networks that have sparse station distribution. The 1-D coda methodology has been mostly confined to regions of approximately uniform complexity. For larger, more geophysically complicated regions, 2-D path corrections may be required. We will compare performance of 1-D versus 2-D path corrections in a variety of regions. First, the complicated tectonics of the northern California region coupled with high quality broadband seismic data provides for an ideal ''apples-to-apples'' test of 1-D and 2-D path assumptions on direct waves and their coda. Next, we will compare results for the Italian Alps using high frequency data from the University of Genoa. For Northern California, we used the same station and event distribution and compared 1-D and 2-D path corrections and observed the following results: (1) 1-D coda results reduced the amplitude variance relative to direct S-waves by roughly a factor of 8 (800%); (2) Applying a 2-D correction to the coda resulted in up to 40% variance reduction from the 1-D coda results; (3) 2-D direct S-wave results, though better than 1-D direct waves, were significantly worse than the 1-D coda. We found that coda-based moment-rate source spectra derived from the 2-D approach were essentially identical to those from the 1-D approach for frequencies less than {approx}0.7-Hz, however for the high frequencies (0.7 {le} f {le} 8.0-Hz), the 2-D approach resulted in inter-station scatter

  7. Infrared Measurements of Possible IR Filter Materials

    SciTech Connect

    Koller,D.; Ediss, G.; Mihaly, L.; Carr, G.

    2006-01-01

    A Fourier Transform Infrared Spectrometer (FTS) was used to obtain the transmission spectra of candidate materials for use as infrared (IR) filters in cryogenic receivers. The data cover the range from 50 cm-1 ({approx}1.5 THz), well below the peak of the 300 K black body spectrum, to 5000 cm-1 ({approx}150 THz), Z-cut quartz, Gore-Tex, Zitex G and Zitex A, High Density Polyethylene (HDPE), Teflon (PTFE), Fluorogold and Black Polyethylene were measured. The relative effectiveness of each material as a filter is determined by integrating the transmission spectrum multiplied by the Planck distribution to obtain a normalized attenuation for the mid-IR band. Measurements at both room temperature and 8 K are compared.

  8. Use of marginal distributions constrained optimization (MADCO) for accelerated 2D MRI relaxometry and diffusometry

    NASA Astrophysics Data System (ADS)

    Benjamini, Dan; Basser, Peter J.

    2016-10-01

    Measuring multidimensional (e.g., 2D) relaxation spectra in NMR and MRI clinical applications is a holy grail of the porous media and biomedical MR communities. The main bottleneck is the inversion of Fredholm integrals of the first kind, an ill-conditioned problem requiring large amounts of data to stabilize a solution. We suggest a novel experimental design and processing framework to accelerate and improve the reconstruction of such 2D spectra that uses a priori information from the 1D projections of spectra, or marginal distributions. These 1D marginal distributions provide powerful constraints when 2D spectra are reconstructed, and their estimation requires an order of magnitude less data than a conventional 2D approach. This marginal distributions constrained optimization (MADCO) methodology is demonstrated here with a polyvinylpyrrolidone-water phantom that has 3 distinct peaks in the 2D D-T1 space. The stability, sensitivity to experimental parameters, and accuracy of this new approach are compared with conventional methods by serially subsampling the full data set. While the conventional, unconstrained approach performed poorly, the new method had proven to be highly accurate and robust, only requiring a fraction of the data. Additionally, synthetic T1 -T2 data are presented to explore the effects of noise on the estimations, and the performance of the proposed method with a smooth and realistic 2D spectrum. The proposed framework is quite general and can also be used with a variety of 2D MRI experiments (D-T2,T1 -T2, D -D, etc.), making these potentially feasible for preclinical and even clinical applications for the first time.

  9. Use of marginal distributions constrained optimization (MADCO) for accelerated 2D MRI relaxometry and diffusometry.

    PubMed

    Benjamini, Dan; Basser, Peter J

    2016-10-01

    Measuring multidimensional (e.g., 2D) relaxation spectra in NMR and MRI clinical applications is a holy grail of the porous media and biomedical MR communities. The main bottleneck is the inversion of Fredholm integrals of the first kind, an ill-conditioned problem requiring large amounts of data to stabilize a solution. We suggest a novel experimental design and processing framework to accelerate and improve the reconstruction of such 2D spectra that uses a priori information from the 1D projections of spectra, or marginal distributions. These 1D marginal distributions provide powerful constraints when 2D spectra are reconstructed, and their estimation requires an order of magnitude less data than a conventional 2D approach. This marginal distributions constrained optimization (MADCO) methodology is demonstrated here with a polyvinylpyrrolidone-water phantom that has 3 distinct peaks in the 2D D-T1 space. The stability, sensitivity to experimental parameters, and accuracy of this new approach are compared with conventional methods by serially subsampling the full data set. While the conventional, unconstrained approach performed poorly, the new method had proven to be highly accurate and robust, only requiring a fraction of the data. Additionally, synthetic T1-T2 data are presented to explore the effects of noise on the estimations, and the performance of the proposed method with a smooth and realistic 2D spectrum. The proposed framework is quite general and can also be used with a variety of 2D MRI experiments (D-T2,T1-T2,D-D, etc.), making these potentially feasible for preclinical and even clinical applications for the first time. PMID:27543810

  10. Loss of Linear Band Dispersion and Trigonal Structure in Silicene on Ir(111).

    PubMed

    Wei, Wei; Dai, Ying; Huang, Baibiao; Whangbo, Myung-Hwan; Jacob, Timo

    2015-03-19

    The structure of silicene/Ir(111) was examined on the basis of density functional theory. We have found that Ir(111) preserves the 2D character of silicene but significantly distorts its structure from the trigonal one expected for an isolated silicene. The electronic structure of silicene is strongly hybridized with that of Ir(111) so that silicene on Ir(111) loses its linear band dispersion around the Fermi level, giving rise to a metallic band structure; however, silicene/Ir(111) exhibits a hidden linear-dispersive band, which is related to the linear-dispersive conduction band of an isolated silicene.

  11. Radiofrequency Spectroscopy and Thermodynamics of Fermi Gases in the 2D to Quasi-2D Dimensional Crossover

    NASA Astrophysics Data System (ADS)

    Cheng, Chingyun; Kangara, Jayampathi; Arakelyan, Ilya; Thomas, John

    2016-05-01

    We tune the dimensionality of a strongly interacting degenerate 6 Li Fermi gas from 2D to quasi-2D, by adjusting the radial confinement of pancake-shaped clouds to control the radial chemical potential. In the 2D regime with weak radial confinement, the measured pair binding energies are in agreement with 2D-BCS mean field theory, which predicts dimer pairing energies in the many-body regime. In the qausi-2D regime obtained with increased radial confinement, the measured pairing energy deviates significantly from 2D-BCS theory. In contrast to the pairing energy, the measured radii of the cloud profiles are not fit by 2D-BCS theory in either the 2D or quasi-2D regimes, but are fit in both regimes by a beyond mean field polaron-model of the free energy. Supported by DOE, ARO, NSF, and AFOSR.

  12. Competing coexisting phases in 2D water

    PubMed Central

    Zanotti, Jean-Marc; Judeinstein, Patrick; Dalla-Bernardina, Simona; Creff, Gaëlle; Brubach, Jean-Blaise; Roy, Pascale; Bonetti, Marco; Ollivier, Jacques; Sakellariou, Dimitrios; Bellissent-Funel, Marie-Claire

    2016-01-01

    The properties of bulk water come from a delicate balance of interactions on length scales encompassing several orders of magnitudes: i) the Hydrogen Bond (HBond) at the molecular scale and ii) the extension of this HBond network up to the macroscopic level. Here, we address the physics of water when the three dimensional extension of the HBond network is frustrated, so that the water molecules are forced to organize in only two dimensions. We account for the large scale fluctuating HBond network by an analytical mean-field percolation model. This approach provides a coherent interpretation of the different events experimentally (calorimetry, neutron, NMR, near and far infra-red spectroscopies) detected in interfacial water at 160, 220 and 250 K. Starting from an amorphous state of water at low temperature, these transitions are respectively interpreted as the onset of creation of transient low density patches of 4-HBonded molecules at 160 K, the percolation of these domains at 220 K and finally the total invasion of the surface by them at 250 K. The source of this surprising behaviour in 2D is the frustration of the natural bulk tetrahedral local geometry and the underlying very significant increase in entropy of the interfacial water molecules. PMID:27185018

  13. Phase Engineering of 2D Tin Sulfides.

    PubMed

    Mutlu, Zafer; Wu, Ryan J; Wickramaratne, Darshana; Shahrezaei, Sina; Liu, Chueh; Temiz, Selcuk; Patalano, Andrew; Ozkan, Mihrimah; Lake, Roger K; Mkhoyan, K A; Ozkan, Cengiz S

    2016-06-01

    Tin sulfides can exist in a variety of phases and polytypes due to the different oxidation states of Sn. A subset of these phases and polytypes take the form of layered 2D structures that give rise to a wide host of electronic and optical properties. Hence, achieving control over the phase, polytype, and thickness of tin sulfides is necessary to utilize this wide range of properties exhibited by the compound. This study reports on phase-selective growth of both hexagonal tin (IV) sulfide SnS2 and orthorhombic tin (II) sulfide SnS crystals with diameters of over tens of microns on SiO2 substrates through atmospheric pressure vapor-phase method in a conventional horizontal quartz tube furnace with SnO2 and S powders as the source materials. Detailed characterization of each phase of tin sulfide crystals is performed using various microscopy and spectroscopy methods, and the results are corroborated by ab initio density functional theory calculations. PMID:27099950

  14. Phase Engineering of 2D Tin Sulfides.

    PubMed

    Mutlu, Zafer; Wu, Ryan J; Wickramaratne, Darshana; Shahrezaei, Sina; Liu, Chueh; Temiz, Selcuk; Patalano, Andrew; Ozkan, Mihrimah; Lake, Roger K; Mkhoyan, K A; Ozkan, Cengiz S

    2016-06-01

    Tin sulfides can exist in a variety of phases and polytypes due to the different oxidation states of Sn. A subset of these phases and polytypes take the form of layered 2D structures that give rise to a wide host of electronic and optical properties. Hence, achieving control over the phase, polytype, and thickness of tin sulfides is necessary to utilize this wide range of properties exhibited by the compound. This study reports on phase-selective growth of both hexagonal tin (IV) sulfide SnS2 and orthorhombic tin (II) sulfide SnS crystals with diameters of over tens of microns on SiO2 substrates through atmospheric pressure vapor-phase method in a conventional horizontal quartz tube furnace with SnO2 and S powders as the source materials. Detailed characterization of each phase of tin sulfide crystals is performed using various microscopy and spectroscopy methods, and the results are corroborated by ab initio density functional theory calculations.

  15. Competing coexisting phases in 2D water

    NASA Astrophysics Data System (ADS)

    Zanotti, Jean-Marc; Judeinstein, Patrick; Dalla-Bernardina, Simona; Creff, Gaëlle; Brubach, Jean-Blaise; Roy, Pascale; Bonetti, Marco; Ollivier, Jacques; Sakellariou, Dimitrios; Bellissent-Funel, Marie-Claire

    2016-05-01

    The properties of bulk water come from a delicate balance of interactions on length scales encompassing several orders of magnitudes: i) the Hydrogen Bond (HBond) at the molecular scale and ii) the extension of this HBond network up to the macroscopic level. Here, we address the physics of water when the three dimensional extension of the HBond network is frustrated, so that the water molecules are forced to organize in only two dimensions. We account for the large scale fluctuating HBond network by an analytical mean-field percolation model. This approach provides a coherent interpretation of the different events experimentally (calorimetry, neutron, NMR, near and far infra-red spectroscopies) detected in interfacial water at 160, 220 and 250 K. Starting from an amorphous state of water at low temperature, these transitions are respectively interpreted as the onset of creation of transient low density patches of 4-HBonded molecules at 160 K, the percolation of these domains at 220 K and finally the total invasion of the surface by them at 250 K. The source of this surprising behaviour in 2D is the frustration of the natural bulk tetrahedral local geometry and the underlying very significant increase in entropy of the interfacial water molecules.

  16. IR Activities. IR Applications, Volume 12

    ERIC Educational Resources Information Center

    Chambers, Stephen; Gerek, Mary Louise

    2007-01-01

    Institutional research is the sum total of all activities directed at describing the full spectrum of functions (educational, administrative, and support) occurring within a college or university. Institutional research activities examine those functions in their broadest definitions, and embrace data collection and analytical strategies in…

  17. Low frequency 2D Raman-THz spectroscopy of ionic solution: A simulation study

    NASA Astrophysics Data System (ADS)

    Pan, Zhijun; Wu, Tianmin; Jin, Tan; Liu, Yong; Nagata, Yuki; Zhang, Ruiting; Zhuang, Wei

    2015-06-01

    The 2D Raman-THz spectrum of the MgCl2 solution was simulated using the molecular dynamics simulation and the stability matrix method and compared with that of the pure water. The 2D Raman-THz signal provides more information on the ion effects on the collective water motion than the conventional 1D signal. The presence of MgCl2 suppresses the cross peak of water between the hydrogen bond bending and the other intermolecular vibrational mode, which clearly illustrates that the water hydrogen bending motion is affected by the confining effect of the ions. Our theoretical work thus demonstrates that the 2D Raman-THz technique can become a valuable nonlinear vibrational probe for the molecular dynamics in the ionic solutions.

  18. Laser probe for measuring 2-D wave slope spectra of ocean capillary waves.

    PubMed

    Palm, C S; Anderson, R C; Reece, A M

    1977-04-01

    A laser-optical instrument for use in determining the 2-D wave slope spectrum of ocean capillary waves is described. The instrument measures up to a 35 degrees tip angle of the surface normal by measuring the position of a refracted laser beam directed vertically upward through a water surface. A telescope, a continuous 2-D Schottky barrier photodiode, and a pair of analog dividers render the signals independent of water height and insensitive to laser beam intensity fluctuations. Calibration is performed entirely in the laboratory before field use. Sample records and wave slope spectra are shown for 1-D wave tank tests and for 2-D ocean tests. These are presented along with comparison spectra for calm and choppy water conditions. A mechanical wave follower was used to adjust the instrument position in the presence of large ocean swell and tides. PMID:20168638

  19. 2-D Animation's Not Just for Mickey Mouse.

    ERIC Educational Resources Information Center

    Weinman, Lynda

    1995-01-01

    Discusses characteristics of two-dimensional (2-D) animation; highlights include character animation, painting issues, and motion graphics. Sidebars present Silicon Graphics animations tools and 2-D animation programs for the desktop computer. (DGM)

  20. 2D electron temperature diagnostic using soft x-ray imaging technique

    SciTech Connect

    Nishimura, K. Sanpei, A. Tanaka, H.; Ishii, G.; Kodera, R.; Ueba, R.; Himura, H.; Masamune, S.; Ohdachi, S.; Mizuguchi, N.

    2014-03-15

    We have developed a two-dimensional (2D) electron temperature (T{sub e}) diagnostic system for thermal structure studies in a low-aspect-ratio reversed field pinch (RFP). The system consists of a soft x-ray (SXR) camera with two pin holes for two-kinds of absorber foils, combined with a high-speed camera. Two SXR images with almost the same viewing area are formed through different absorber foils on a single micro-channel plate (MCP). A 2D T{sub e} image can then be obtained by calculating the intensity ratio for each element of the images. We have succeeded in distinguishing T{sub e} image in quasi-single helicity (QSH) from that in multi-helicity (MH) RFP states, where the former is characterized by concentrated magnetic fluctuation spectrum and the latter, by broad spectrum of edge magnetic fluctuations.

  1. Generates 2D Input for DYNA NIKE & TOPAZ

    SciTech Connect

    Hallquist, J. O.; Sanford, Larry

    1996-07-15

    MAZE is an interactive program that serves as an input and two-dimensional mesh generator for DYNA2D, NIKE2D, TOPAZ2D, and CHEMICAL TOPAZ2D. MAZE also generates a basic template for ISLAND input. MAZE has been applied to the generation of input data to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.

  2. MAZE96. Generates 2D Input for DYNA NIKE & TOPAZ

    SciTech Connect

    Sanford, L.; Hallquist, J.O.

    1992-02-24

    MAZE is an interactive program that serves as an input and two-dimensional mesh generator for DYNA2D, NIKE2D, TOPAZ2D, and CHEMICAL TOPAZ2D. MAZE also generates a basic template for ISLAND input. MAZE has been applied to the generation of input data to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.

  3. 2d PDE Linear Symmetric Matrix Solver

    1983-10-01

    ICCG2 (Incomplete Cholesky factorized Conjugate Gradient algorithm for 2d symmetric problems) was developed to solve a linear symmetric matrix system arising from a 9-point discretization of two-dimensional elliptic and parabolic partial differential equations found in plasma physics applications, such as resistive MHD, spatial diffusive transport, and phase space transport (Fokker-Planck equation) problems. These problems share the common feature of being stiff and requiring implicit solution techniques. When these parabolic or elliptic PDE''s are discretized withmore » finite-difference or finite-element methods,the resulting matrix system is frequently of block-tridiagonal form. To use ICCG2, the discretization of the two-dimensional partial differential equation and its boundary conditions must result in a block-tridiagonal supermatrix composed of elementary tridiagonal matrices. The incomplete Cholesky conjugate gradient algorithm is used to solve the linear symmetric matrix equation. Loops are arranged to vectorize on the Cray1 with the CFT compiler, wherever possible. Recursive loops, which cannot be vectorized, are written for optimum scalar speed. For matrices lacking symmetry, ILUCG2 should be used. Similar methods in three dimensions are available in ICCG3 and ILUCG3. A general source containing extensions and macros, which must be processed by a pre-compiler to obtain the standard FORTRAN source, is provided along with the standard FORTRAN source because it is believed to be more readable. The pre-compiler is not included, but pre-compilation may be performed by a text editor as described in the UCRL-88746 Preprint.« less

  4. 2d PDE Linear Asymmetric Matrix Solver

    1983-10-01

    ILUCG2 (Incomplete LU factorized Conjugate Gradient algorithm for 2d problems) was developed to solve a linear asymmetric matrix system arising from a 9-point discretization of two-dimensional elliptic and parabolic partial differential equations found in plasma physics applications, such as plasma diffusion, equilibria, and phase space transport (Fokker-Planck equation) problems. These equations share the common feature of being stiff and requiring implicit solution techniques. When these parabolic or elliptic PDE''s are discretized with finite-difference or finite-elementmore » methods, the resulting matrix system is frequently of block-tridiagonal form. To use ILUCG2, the discretization of the two-dimensional partial differential equation and its boundary conditions must result in a block-tridiagonal supermatrix composed of elementary tridiagonal matrices. A generalization of the incomplete Cholesky conjugate gradient algorithm is used to solve the matrix equation. Loops are arranged to vectorize on the Cray1 with the CFT compiler, wherever possible. Recursive loops, which cannot be vectorized, are written for optimum scalar speed. For problems having a symmetric matrix ICCG2 should be used since it runs up to four times faster and uses approximately 30% less storage. Similar methods in three dimensions are available in ICCG3 and ILUCG3. A general source, containing extensions and macros, which must be processed by a pre-compiler to obtain the standard FORTRAN source, is provided along with the standard FORTRAN source because it is believed to be more readable. The pre-compiler is not included, but pre-compilation may be performed by a text editor as described in the UCRL-88746 Preprint.« less

  5. Position control using 2D-to-2D feature correspondences in vision guided cell micromanipulation.

    PubMed

    Zhang, Yanliang; Han, Mingli; Shee, Cheng Yap; Ang, Wei Tech

    2007-01-01

    Conventional camera calibration that utilizes the extrinsic and intrinsic parameters of the camera and the objects has certain limitations for micro-level cell operations due to the presence of hardware deviations and external disturbances during the experimental process, thereby invalidating the extrinsic parameters. This invalidation is often neglected in macro-world visual servoing and affects the visual image processing quality, causing deviation from the desired position in micro-level cell operations. To increase the success rate of vision guided biological micromanipulations, a novel algorithm monitoring the changing image pattern of the manipulators including the injection micropipette and cell holder is designed and implemented based on 2 dimensional (2D)-to 2D feature correspondences and can adjust the manipulator and perform position control simultaneously. When any deviation is found, the manipulator is retracted to the initial focusing plane before continuing the operation.

  6. Antenna coupled detectors for 2D staring focal plane arrays

    NASA Astrophysics Data System (ADS)

    Gritz, Michael A.; Kolasa, Borys; Lail, Brian; Burkholder, Robert; Chen, Leonard

    2013-06-01

    Millimeter-wave (mmW)/sub-mmW/THz region of the electro-magnetic spectrum enables imaging thru clothing and other obscurants such as fog, clouds, smoke, sand, and dust. Therefore considerable interest exists in developing low cost millimeter-wave imaging (MMWI) systems. Previous MMWI systems have evolved from crude mechanically scanned, single element receiver systems into very complex multiple receiver camera systems. Initial systems required many expensive mmW integrated-circuit low-noise amplifiers. In order to reduce the cost and complexity of the existing systems, attempts have been made to develop new mmW imaging sensors employing direct detection arrays. In this paper, we report on Raytheon's recent development of a unique focal plane array technology, which operates broadly from the mmW through the sub-mmW/THz region. Raytheon's innovative nano-antenna based detector enables low cost production of 2D staring mmW focal plane arrays (mmW FPA), which not only have equivalent sensitivity and performance to existing MMWI systems, but require no mechanical scanning.

  7. Drift instability of a 2D magnetoplasma in a periodic potential

    NASA Astrophysics Data System (ADS)

    Fessatidis, Vassilios; Horing, Norman J. M.; Sawamura, Makoto

    2010-01-01

    We examine the drift instability of a magnetized 2D electron plasma in a weak periodic potential, taking account of a steady current. In this, we treat a strong magnetic field inducing Landau quantization, and analyze both the inter- and intra-Landau band aspects of the magneto-plasmon spectrum within the framework of the random phase approximation, determining the occurrence of magnetoplasmon instability as a function of drift speed.

  8. A Planar Quantum Transistor Based on 2D-2D Tunneling in Double Quantum Well Heterostructures

    SciTech Connect

    Baca, W.E.; Blount, M.A.; Hafich, M.J.; Lyo, S.K.; Moon, J.S.; Reno, J.L.; Simmons, J.A.; Wendt, J.R.

    1998-12-14

    We report on our work on the double electron layer tunneling transistor (DELTT), based on the gate-control of two-dimensional -- two-dimensional (2D-2D) tunneling in a double quantum well heterostructure. While previous quantum transistors have typically required tiny laterally-defined features, by contrast the DELTT is entirely planar and can be reliably fabricated in large numbers. We use a novel epoxy-bond-and-stop-etch (EBASE) flip-chip process, whereby submicron gating on opposite sides of semiconductor epitaxial layers as thin as 0.24 microns can be achieved. Because both electron layers in the DELTT are 2D, the resonant tunneling features are unusually sharp, and can be easily modulated with one or more surface gates. We demonstrate DELTTs with peak-to-valley ratios in the source-drain I-V curve of order 20:1 below 1 K. Both the height and position of the resonant current peak can be controlled by gate voltage over a wide range. DELTTs with larger subband energy offsets ({approximately} 21 meV) exhibit characteristics that are nearly as good at 77 K, in good agreement with our theoretical calculations. Using these devices, we also demonstrate bistable memories operating at 77 K. Finally, we briefly discuss the prospects for room temperature operation, increases in gain, and high-speed.

  9. 'Brukin2D': a 2D visualization and comparison tool for LC-MS data

    PubMed Central

    Tsagkrasoulis, Dimosthenis; Zerefos, Panagiotis; Loudos, George; Vlahou, Antonia; Baumann, Marc; Kossida, Sophia

    2009-01-01

    Background Liquid Chromatography-Mass Spectrometry (LC-MS) is a commonly used technique to resolve complex protein mixtures. Visualization of large data sets produced from LC-MS, namely the chromatogram and the mass spectra that correspond to its compounds is the focus of this work. Results The in-house developed 'Brukin2D' software, built in Matlab 7.4, which is presented here, uses the compound data that are exported from the Bruker 'DataAnalysis' program, and depicts the mean mass spectra of all the chromatogram compounds from one LC-MS run, in one 2D contour/density plot. Two contour plots from different chromatograph runs can then be viewed in the same window and automatically compared, in order to find their similarities and differences. The results of the comparison can be examined through detailed mass quantification tables, while chromatogram compound statistics are also calculated during the procedure. Conclusion 'Brukin2D' provides a user-friendly platform for quick, easy and integrated view of complex LC-MS data. The software is available at . PMID:19534737

  10. Inhibition of human cytochrome P450 2D6 (CYP2D6) by methadone.

    PubMed Central

    Wu, D; Otton, S V; Sproule, B A; Busto, U; Inaba, T; Kalow, W; Sellers, E M

    1993-01-01

    1. In microsomes prepared from three human livers, methadone competitively inhibited the O-demethylation of dextromethorphan, a marker substrate for CYP2D6. The apparent Ki value of methadone ranged from 2.5 to 5 microM. 2. Two hundred and fifty-two (252) white Caucasians, including 210 unrelated healthy volunteers and 42 opiate abusers undergoing treatment with methadone were phenotyped using dextromethorphan as the marker drug. Although the frequency of poor metabolizers was similar in both groups, the extensive metabolizers among the opiate abusers tended to have higher O-demethylation metabolic ratios and to excrete less of the dose as dextromethorphan metabolites than control extensive metabolizer subjects. These data suggest inhibition of CYP2D6 by methadone in vivo as well. 3. Because methadone is widely used in the treatment of opiate abuse, inhibition of CYP2D6 activity in these patients might contribute to exaggerated response or unexpected toxicity from drugs that are substrates of this enzyme. PMID:8448065

  11. Downregulation of Ubiquitin-conjugating Enzyme UBE2D3 Promotes Telomere Maintenance and Radioresistance of Eca-109 Human Esophageal Carcinoma Cells

    PubMed Central

    Yang, Hui; Wu, Lin; Ke, Shaobo; Wang, Wenbo; Yang, Lei; Gao, Xiaojia; Fang, Hongyan; Yu, Haijun; Zhong, Yahua; Xie, Conghua; Zhou, Fuxiang; Zhou, Yunfeng

    2016-01-01

    Ubiquitin-conjugating enzyme UBE2D3 is an important member of the ubiquitin-proteasome pathways. Our previous study showed that the expression of UBE2D3 was negatively related to human telomerase reverse transcriptase (hTERT) and radioresistance in human breast cancer cells. However, in esophageal carcinoma, the exact effects and mechanisms of UBE2D3 in radioresistance remain unclear. This study shows that UBE2D3 knockdown was associated with significant increases in radioresistance to X-rays, telomerase activity, telomere length, and telomere shelterins. UBE2D3 knockdown-mediated radioresistance was related to a decrease in the spontaneous and ionizing radiation-induced apoptosis, resulting from a decrease in the Bax/Bcl-2 ratio. Furthermore, UBE2D3 downregulation was associated with increased G1-S phase transition and prolonged IR-induced G2/M arrest through over expression of cyclin D1, decrease of CDC25A expression and promotion of the ATM/ATR-Chk1-CDC25C pathway. Moreover, UBE2D3 downregulation reduced spontaneous DNA double-strand breaks and accelerated the repair of DNA damage induced by IR. The current data thus demonstrate that UBE2D3 downregulation enhances radioresistance by increased telomere homeostasis and prolonged IR-induced G2/M arrest, but decreases the IR-induced apoptosis and the number of DNA damage foci. These results suggest that UBE2D3 might be a potential molecular target to improve radiotherapy effects in esophageal carcinoma. PMID:27326259

  12. 2D imaging and 3D sensing data acquisition and mutual registration for painting conservation

    NASA Astrophysics Data System (ADS)

    Fontana, Raffaella; Gambino, Maria Chiara; Greco, Marinella; Marras, Luciano; Pampaloni, Enrico M.; Pelagotti, Anna; Pezzati, Luca; Poggi, Pasquale

    2005-01-01

    We describe the application of 2D and 3D data acquisition and mutual registration to the conservation of paintings. RGB color image acquisition, IR and UV fluorescence imaging, together with the more recent hyperspectral imaging (32 bands) are among the most useful techniques in this field. They generally are meant to provide information on the painting materials, on the employed techniques and on the object state of conservation. However, only when the various images are perfectly registered on each other and on the 3D model, no ambiguity is possible and safe conclusions may be drawn. We present the integration of 2D and 3D measurements carried out on two different paintings: "Madonna of the Yarnwinder" by Leonardo da Vinci, and "Portrait of Lionello d'Este", by Pisanello, both painted in the XV century.

  13. 2D imaging and 3D sensing data acquisition and mutual registration for painting conservation

    NASA Astrophysics Data System (ADS)

    Fontana, Raffaella; Gambino, Maria Chiara; Greco, Marinella; Marras, Luciano; Pampaloni, Enrico M.; Pelagotti, Anna; Pezzati, Luca; Poggi, Pasquale

    2004-12-01

    We describe the application of 2D and 3D data acquisition and mutual registration to the conservation of paintings. RGB color image acquisition, IR and UV fluorescence imaging, together with the more recent hyperspectral imaging (32 bands) are among the most useful techniques in this field. They generally are meant to provide information on the painting materials, on the employed techniques and on the object state of conservation. However, only when the various images are perfectly registered on each other and on the 3D model, no ambiguity is possible and safe conclusions may be drawn. We present the integration of 2D and 3D measurements carried out on two different paintings: "Madonna of the Yarnwinder" by Leonardo da Vinci, and "Portrait of Lionello d'Este", by Pisanello, both painted in the XV century.

  14. Correlated Electron Phenomena in 2D Materials

    NASA Astrophysics Data System (ADS)

    Lambert, Joseph G.

    In this thesis, I present experimental results on coherent electron phenomena in layered two-dimensional materials: single layer graphene and van der Waals coupled 2D TiSe2. Graphene is a two-dimensional single-atom thick sheet of carbon atoms first derived from bulk graphite by the mechanical exfoliation technique in 2004. Low-energy charge carriers in graphene behave like massless Dirac fermions, and their density can be easily tuned between electron-rich and hole-rich quasiparticles with electrostatic gating techniques. The sharp interfaces between regions of different carrier densities form barriers with selective transmission, making them behave as partially reflecting mirrors. When two of these interfaces are set at a separation distance within the phase coherence length of the carriers, they form an electronic version of a Fabry-Perot cavity. I present measurements and analysis of multiple Fabry-Perot modes in graphene with parallel electrodes spaced a few hundred nanometers apart. Transition metal dichalcogenide (TMD) TiSe2 is part of the family of materials that coined the term "materials beyond graphene". It contains van der Waals coupled trilayer stacks of Se-Ti-Se. Many TMD materials exhibit a host of interesting correlated electronic phases. In particular, TiSe2 exhibits chiral charge density waves (CDW) below TCDW ˜ 200 K. Upon doping with copper, the CDW state gets suppressed with Cu concentration, and CuxTiSe2 becomes superconducting with critical temperature of T c = 4.15 K. There is still much debate over the mechanisms governing the coexistence of the two correlated electronic phases---CDW and superconductivity. I will present some of the first conductance spectroscopy measurements of proximity coupled superconductor-CDW systems. Measurements reveal a proximity-induced critical current at the Nb-TiSe2 interfaces, suggesting pair correlations in the pure TiSe2. The results indicate that superconducting order is present concurrently with CDW in

  15. Microcavity array IR photodetector

    SciTech Connect

    Esman, A K; Kuleshov, V K; Zykov, G L

    2009-12-31

    An original microcavity array IR photodetector is proposed and the sensitivity and response time of its pixels are calculated. A photosensitive element represents a composite silicon microcavity made of two optically coupled closed waveguides on a dielectric substrate whose resonance wave depends on its temperature. This dependence is used to detect IR radiation which heats an absorbing element and the composite microcavity thermally coupled with this element. It is shown that for a spatial resolution of 45 {mu}m, the time response is 30 ms and the sensitivity is 10{sup -3} K at the IR radiation power of {approx} 4.7 x 10{sup -8} W element{sup -1}. (photodetectors)

  16. Overtone spectroscopy of H2D+ and D2H+ using laser induced reactions

    NASA Astrophysics Data System (ADS)

    Asvany, Oskar; Hugo, Edouard; Müller, Frank; Kühnemann, Frank; Schiller, Stephan; Tennyson, Jonathan; Schlemmer, Stephan

    2007-10-01

    The method of laser induced reaction is used to obtain high-resolution IR spectra of H2D+ and D2H+ in collision with n-H2 at a nominal temperature of 17K. For this purpose three cw-laser systems have been coupled to a 22-pole ion trap apparatus, two commercial diode laser systems in the ranges of 6100-6600cm-1 and 6760-7300cm-1, respectively, and a high-power optical parametric oscillator tunable in the range of 2600-3200cm-1. In total, 27 new overtone and combination transitions have been detected for H2D + and D2H+, as well as a weak line in the ν1 vibrational band of H2D+ (220←101) at 3164.118cm-1. The line positions are compared to high accuracy ab initio calculations, showing small but mode-dependent differences, being largest for three vibrational quanta in the ν2 symmetric bending of H2D+. Within the experimental accuracy, the relative values of the ab initio predicted Einstein B coefficients are confirmed.

  17. Zellweger Spectrum

    MedlinePlus

    ... the Zellweger spectrum result from defects in the assembly of a cellular structure called the peroxisome, and ... Zellweger spectrum are caused by defects in the assembly of the peroxisome. There are at least 12 ...

  18. CYP2D7 Sequence Variation Interferes with TaqMan CYP2D6*15 and *35 Genotyping

    PubMed Central

    Riffel, Amanda K.; Dehghani, Mehdi; Hartshorne, Toinette; Floyd, Kristen C.; Leeder, J. Steven; Rosenblatt, Kevin P.; Gaedigk, Andrea

    2016-01-01

    TaqMan™ genotyping assays are widely used to genotype CYP2D6, which encodes a major drug metabolizing enzyme. Assay design for CYP2D6 can be challenging owing to the presence of two pseudogenes, CYP2D7 and CYP2D8, structural and copy number variation and numerous single nucleotide polymorphisms (SNPs) some of which reflect the wild-type sequence of the CYP2D7 pseudogene. The aim of this study was to identify the mechanism causing false-positive CYP2D6*15 calls and remediate those by redesigning and validating alternative TaqMan genotype assays. Among 13,866 DNA samples genotyped by the CompanionDx® lab on the OpenArray platform, 70 samples were identified as heterozygotes for 137Tins, the key SNP of CYP2D6*15. However, only 15 samples were confirmed when tested with the Luminex xTAG CYP2D6 Kit and sequencing of CYP2D6-specific long range (XL)-PCR products. Genotype and gene resequencing of CYP2D6 and CYP2D7-specific XL-PCR products revealed a CC>GT dinucleotide SNP in exon 1 of CYP2D7 that reverts the sequence to CYP2D6 and allows a TaqMan assay PCR primer to bind. Because CYP2D7 also carries a Tins, a false-positive mutation signal is generated. This CYP2D7 SNP was also responsible for generating false-positive signals for rs769258 (CYP2D6*35) which is also located in exon 1. Although alternative CYP2D6*15 and *35 assays resolved the issue, we discovered a novel CYP2D6*15 subvariant in one sample that carries additional SNPs preventing detection with the alternate assay. The frequency of CYP2D6*15 was 0.1% in this ethnically diverse U.S. population sample. In addition, we also discovered linkage between the CYP2D7 CC>GT dinucleotide SNP and the 77G>A (rs28371696) SNP of CYP2D6*43. The frequency of this tentatively functional allele was 0.2%. Taken together, these findings emphasize that regardless of how careful genotyping assays are designed and evaluated before being commercially marketed, rare or unknown SNPs underneath primer and/or probe regions can impact

  19. CYP2D7 Sequence Variation Interferes with TaqMan CYP2D6 (*) 15 and (*) 35 Genotyping.

    PubMed

    Riffel, Amanda K; Dehghani, Mehdi; Hartshorne, Toinette; Floyd, Kristen C; Leeder, J Steven; Rosenblatt, Kevin P; Gaedigk, Andrea

    2015-01-01

    TaqMan™ genotyping assays are widely used to genotype CYP2D6, which encodes a major drug metabolizing enzyme. Assay design for CYP2D6 can be challenging owing to the presence of two pseudogenes, CYP2D7 and CYP2D8, structural and copy number variation and numerous single nucleotide polymorphisms (SNPs) some of which reflect the wild-type sequence of the CYP2D7 pseudogene. The aim of this study was to identify the mechanism causing false-positive CYP2D6 (*) 15 calls and remediate those by redesigning and validating alternative TaqMan genotype assays. Among 13,866 DNA samples genotyped by the CompanionDx® lab on the OpenArray platform, 70 samples were identified as heterozygotes for 137Tins, the key SNP of CYP2D6 (*) 15. However, only 15 samples were confirmed when tested with the Luminex xTAG CYP2D6 Kit and sequencing of CYP2D6-specific long range (XL)-PCR products. Genotype and gene resequencing of CYP2D6 and CYP2D7-specific XL-PCR products revealed a CC>GT dinucleotide SNP in exon 1 of CYP2D7 that reverts the sequence to CYP2D6 and allows a TaqMan assay PCR primer to bind. Because CYP2D7 also carries a Tins, a false-positive mutation signal is generated. This CYP2D7 SNP was also responsible for generating false-positive signals for rs769258 (CYP2D6 (*) 35) which is also located in exon 1. Although alternative CYP2D6 (*) 15 and (*) 35 assays resolved the issue, we discovered a novel CYP2D6 (*) 15 subvariant in one sample that carries additional SNPs preventing detection with the alternate assay. The frequency of CYP2D6 (*) 15 was 0.1% in this ethnically diverse U.S. population sample. In addition, we also discovered linkage between the CYP2D7 CC>GT dinucleotide SNP and the 77G>A (rs28371696) SNP of CYP2D6 (*) 43. The frequency of this tentatively functional allele was 0.2%. Taken together, these findings emphasize that regardless of how careful genotyping assays are designed and evaluated before being commercially marketed, rare or unknown SNPs underneath primer

  20. Progress in Understanding the Infrared Spectra of He- and Ne-C_2D_2

    NASA Astrophysics Data System (ADS)

    Moazzen-Ahmadi, Nasser; McKellar, Bob

    2014-06-01

    Infrared spectra of He-C_2H_2 were recorded around 1990 in Roger Miller's lab, but detailed rotational assignment was apparently not possible even with the help of theoretical predictions. So there were no published experimental spectra of helium-acetylene van der Waals complexes until our recent work on He-C_2D_2 in the νb{3} region (˜2440 wn). The problem is that this complex lies close to the free rotor limit, so that most of the intensity in the spectrum piles up in tangles of closely spaced lines located close to the monomer rotational transitions, R(0), P(1), etc. Our previous He-C_2D_2 assignments were limited to the R(0) region, that is, the j = 1 ← 0 subband, where j represents C_2D_2 rotation. Here, we extend the analysis to j = 0 ← 1 and 2 ← 1 transitions with the help of new spectra obtained using a tunable OPO laser probe and a cooled supersonic jet nozzle. These subbands are weaker, not only because of the Boltzmann factor, but also the 2:1 nuclear spin statistics of j" = even:odd C_2D_2 levels. Moreover, the j = 0 ← 1 subband is overlapped by strong (C_2D_2)_2 transitions. We use a term value approach, obtaining a self-consistent set of ``experimental" energy levels which can be directly compared with theory or fitted in terms of a Coriolis model. Challenges also arise with Ne-C_2D_2, which is not quite so close to the free rotor limit, but still has many overlapping lines. Insights gained here help in assigning the tricky R(1) region for Ne-C_2D_2. M. Rezaei, N. Moazzen-Ahmadi, A.R.W. McKellar, B. Fernández, and D. Farrelly, Mol. Phys. 110, 2743 (2012).

  1. Multicolor IR emissive pixels

    NASA Astrophysics Data System (ADS)

    Lannon, J.; Grego, S.; Solomon, S.

    2007-04-01

    We have evaluated several methods for generating multi-color emission for IR scene projector applications. The baseline requirements we employed were the ability to simulate color temperatures in the range 300-3000 K, minimum radiance levels consistent with existing IR sensor requirements, 1000 Hz frame rates and manufacturability. The analysis led us to down select two independent approaches that are capable of meeting HWIL multicolor requirements. We describe and discuss each of the approaches, their expected performance as well as their limitations.

  2. The infrared spectrum of asteroid 433 Eros

    NASA Technical Reports Server (NTRS)

    Larson, H. P.; Fink, U.; Treffers, R. R.; Gautier, T. N., III

    1976-01-01

    The mineralogical composition of asteroid Eros has been determined from its infrared spectrum (0.9-2.7 micrometers; 28/cm resolution). Major minerals include metallic Ni-Fe and pyroxene; no spectroscopic evidence for olivine or plagioclase feldspar was found. The IR spectrum of Eros is most consistent with a stony-iron composition.

  3. Mechanical characterization of 2D, 2D stitched, and 3D braided/RTM materials

    NASA Technical Reports Server (NTRS)

    Deaton, Jerry W.; Kullerd, Susan M.; Portanova, Marc A.

    1993-01-01

    Braided composite materials have potential for application in aircraft structures. Fuselage frames, floor beams, wing spars, and stiffeners are examples where braided composites could find application if cost effective processing and damage tolerance requirements are met. Another important consideration for braided composites relates to their mechanical properties and how they compare to the properties of composites produced by other textile composite processes being proposed for these applications. Unfortunately, mechanical property data for braided composites do not appear extensively in the literature. Data are presented in this paper on the mechanical characterization of 2D triaxial braid, 2D triaxial braid plus stitching, and 3D (through-the-thickness) braid composite materials. The braided preforms all had the same graphite tow size and the same nominal braid architectures, (+/- 30 deg/0 deg), and were resin transfer molded (RTM) using the same mold for each of two different resin systems. Static data are presented for notched and unnotched tension, notched and unnotched compression, and compression after impact strengths at room temperature. In addition, some static results, after environmental conditioning, are included. Baseline tension and compression fatigue results are also presented, but only for the 3D braided composite material with one of the resin systems.

  4. VizieR Online Data Catalog: The 2dF Galaxy Redshift Survey 100k Data Release (2dFGRS Team, 2001)

    NASA Astrophysics Data System (ADS)

    Colless, M.; Dalton, G.; Maddox, S.; Sutherland, W.; Norberg, P.; Cole, S.; Bland-Hawthorn, J.; Bridges, T.; Cannon, R.; Collins, C.; Couch, W.; Cross, N.; Deeley, K.; de Propris, R.; Driver, S. P.; Efstathiou, G.; Ellis, R. S.; Frenk, C. S.; Glazebrook, K.; Jackson, C.; Lahav, O.; Lewis, I.; Lumsden, S.; Madgwick, D.; Peacock, J. A.; Peterson, B. A.; Price, I.; Seaborne, M.; Taylor, K.

    2003-06-01

    The 2dF Galaxy Redshift Survey (2dFGRS) is designed to measure redshifts for approximately 250000 galaxies. The 2dFGRS uses the 2dF multifibre spectrograph on the Anglo-Australian Telescope, which is capable of observing 400 objects simultaneously over a 2 degree diameter field. The source catalogue for the survey is a revised and extended version of the APM galaxy catalogue, and the targets are galaxies with extinction-corrected magnitudes brighter than bJ=19.45. The main survey regions are two declination strips, one in the southern Galactic hemisphere spanning 80x15degrees around the South Galactic Pole, and the other in the Northern Galactic hemisphere spanning 75x10degrees along the celestial equator; in addition, there are 99 fields spread over the southern Galactic cap. The survey covers 2000 square degrees and has a median depth of z=0.11. Adaptive tiling is used to give a highly uniform sampling rate of 93% over the whole survey region. The 100k release contains the 102426 objects observed up to 31 January 2001. Redshifts are measured from spectra covering 3600-8000 Angstroms at a two-pixel resolution of 9.0 Angstrom and a median S/N of 13 per pixel. All redshift identifications are visually checked and assigned a quality parameter Q in the range 1-5; Q>=3 redshifts are 98.4% reliable and have an rms uncertainty of 85 km/s. The overall redshift completeness for Q>=3 redshifts is 91.8% but this varies with magnitude from 99% for the brightest galaxies to 90% for objects at the survey limit. The 2dFGRS data base is available on the World Wide Web at http://www.mso.anu.edu.au/2dFGRS. This catalog was extracted from the 2dF Galaxy Redshift Survey 100k release CD-ROMs using the included mSQL database. This catalog comprises the basic spectroscopic information from the best spectrum of each object, that is contained in the extnum=0 rows of the mSQL database. (1 data file).

  5. Computational Screening of 2D Materials for Photocatalysis.

    PubMed

    Singh, Arunima K; Mathew, Kiran; Zhuang, Houlong L; Hennig, Richard G

    2015-03-19

    Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and mechanical properties different from their bulk counterparts with potential applications for 2D materials emerging in energy storage and conversion technologies. In this Perspective, we summarize the recent developments in the field of solar water splitting using 2D materials and review a computational screening approach to rapidly and efficiently discover more 2D materials that possess properties suitable for solar water splitting. Computational tools based on density-functional theory can predict the intrinsic properties of potential photocatalyst such as their electronic properties, optical absorbance, and solubility in aqueous solutions. Computational tools enable the exploration of possible routes to enhance the photocatalytic activity of 2D materials by use of mechanical strain, bias potential, doping, and pH. We discuss future research directions and needed method developments for the computational design and optimization of 2D materials for photocatalysis.

  6. 2D attenuated total reflectance infrared spectroscopy reveals ultrafast vibrational dynamics of organic monolayers at metal-liquid interfaces

    NASA Astrophysics Data System (ADS)

    Kraack, Jan Philip; Lotti, Davide; Hamm, Peter

    2015-06-01

    We present two-dimensional infrared (2D IR) spectra of organic monolayers immobilized on thin metallic films at the solid liquid interface. The experiments are acquired under Attenuated Total Reflectance (ATR) conditions which allow a surface-sensitive measurement of spectral diffusion, sample inhomogeneity, and vibrational relaxation of the monolayers. Terminal azide functional groups are used as local probes of the environment and structural dynamics of the samples. Specifically, we investigate the influence of different alkyl chain-lengths on the ultrafast dynamics of the monolayer, revealing a smaller initial inhomogeneity and faster spectral diffusion with increasing chain-length. Furthermore, by varying the environment (i.e., in different solvents or as bare sample), we conclude that the most significant contribution to spectral diffusion stems from intra- and intermolecular dynamics within the monolayer. The obtained results demonstrate that 2D ATR IR spectroscopy is a versatile tool for measuring interfacial dynamics of adsorbed molecules.

  7. 2D attenuated total reflectance infrared spectroscopy reveals ultrafast vibrational dynamics of organic monolayers at metal-liquid interfaces.

    PubMed

    Kraack, Jan Philip; Lotti, Davide; Hamm, Peter

    2015-06-01

    We present two-dimensional infrared (2D IR) spectra of organic monolayers immobilized on thin metallic films at the solid liquid interface. The experiments are acquired under Attenuated Total Reflectance (ATR) conditions which allow a surface-sensitive measurement of spectral diffusion, sample inhomogeneity, and vibrational relaxation of the monolayers. Terminal azide functional groups are used as local probes of the environment and structural dynamics of the samples. Specifically, we investigate the influence of different alkyl chain-lengths on the ultrafast dynamics of the monolayer, revealing a smaller initial inhomogeneity and faster spectral diffusion with increasing chain-length. Furthermore, by varying the environment (i.e., in different solvents or as bare sample), we conclude that the most significant contribution to spectral diffusion stems from intra- and intermolecular dynamics within the monolayer. The obtained results demonstrate that 2D ATR IR spectroscopy is a versatile tool for measuring interfacial dynamics of adsorbed molecules.

  8. Analysis of proteins by direct-scanning infrared-MALDI mass spectrometry after 2D-PAGE separation and electroblotting.

    PubMed

    Eckerskorn, C; Strupat, K; Schleuder, D; Hochstrasser, D; Sanchez, J C; Lottspeich, F; Hillenkamp, F

    1997-08-01

    A novel approach is reported for the analysis and identification of proteins separated by 2D-PAGE with scanning infrared matrix-assisted laser desorption/ionization mass spectrometry (scanning IR-MALDI-MS). The proteins of human blood plasma were separated by 2D-PAGE, electroblotted onto PVDF membranes, incubated in matrix solution, and then scanned by IR-MALDI-MS. Mass contour plots of selected spots were obtained. Protein separation is shown to be conserved by comparison with silver-stained gels. The sensitivity for the protein detection is comparable if not better than that of silver-stained gels. Posttranslational modifications were identified by comparing the measured mass to the one calculated from the known DNA sequence. Adduct formation to unprotected cysteine residues during gel separation is demonstrated for selected proteins. PMID:9253242

  9. ATR FT-IR H 2O spectra of acidic aqueous solutions. Insights about proton hydration

    NASA Astrophysics Data System (ADS)

    Śmiechowski, Maciej; Stangret, Janusz

    2008-04-01

    Proton hydration in aqueous solutions has been recently characterised in our laboratory by means of vibrational spectra of HDO isotopically diluted in H 2O [M. Śmiechowski, J. Stangret, J. Chem. Phys. 125 (2006) 204508]. Here, we attempt to study quantitatively H 2O spectra of acidic aqueous solutions. In principle, H 2O spectra provide more information about the structural state of water molecules, resulting from oscillator couplings in the system, but they are much more difficult in interpretation, when compared with HDO spectra. The spectra of aqueous solutions of monoprotic acids (HCl, HClO 4, HPF 6) have been measured by Attenuated Total Reflectance (ATR) FT-IR spectroscopy. Spectral data have been analysed in a way that led to removal of the contribution of bulk water, in order to separate the spectra of solute-affected water only. The analysis has been focused on the infinite dilution limit behaviour of the spectrum. Changes induced in the affected spectra by temperature have been studied for HPF 6 solutions at 25-45 °C. The stretching vibration fundamental has been found to be primarily affected by counter-anion. Proton-affected H 2O spectrum shows the presence of very wide absorption bands in the range, where bulk water shows negligible own absorption, rather than "absorption continua". They could be adequately resolved into analytical components. These bands have been unaffected by temperature and loosely correlated with the stretching fundamental, as indicated by 2D IR correlation spectra. All spectral effects of the studied acids on H 2O in solution have been quantitatively evidenced and discussed. They seem to be in accordance with the main conclusions about proton hydration derived from recent studies of HDO spectra mentioned above.

  10. Synthetic Covalent and Non-Covalent 2D Materials.

    PubMed

    Boott, Charlotte E; Nazemi, Ali; Manners, Ian

    2015-11-16

    The creation of synthetic 2D materials represents an attractive challenge that is ultimately driven by their prospective uses in, for example, electronics, biomedicine, catalysis, sensing, and as membranes for separation and filtration. This Review illustrates some recent advances in this diverse field with a focus on covalent and non-covalent 2D polymers and frameworks, and self-assembled 2D materials derived from nanoparticles, homopolymers, and block copolymers.

  11. A Geometric Boolean Library for 2D Objects

    2006-01-05

    The 2D Boolean Library is a collection of C++ classes -- which primarily represent 2D geometric data and relationships, and routines -- which contain algorithms for 2D geometric Boolean operations and utility functions. Classes are provided for 2D points, lines, arcs, edgeuses, loops, surfaces and mask sets. Routines are provided that incorporate the Boolean operations Union(OR), XOR, Intersection and Difference. Various analytical geometry routines and routines for importing and exporting the data in various filemore » formats, are also provided in the library.« less

  12. VizieR Online Data Catalog: The 2dF Galaxy Redshift Survey (2dFGRS) (2dFGRS Team, 1998-2003)

    NASA Astrophysics Data System (ADS)

    Colless, M.; Dalton, G.; Maddox, S.; Sutherland, W.; Norberg, P.; Cole, S.; Bland-Hawthorn, J.; Bridges, T.; Cannon, R.; Collins, C.; Couch, W.; Cross, N.; Deeley, K.; de Propris, R.; Driver, S. P.; Efstathiou, G.; Ellis, R. S.; Frenk, C. S.; Glazebrook, K.; Jackson, C.; Lahav, O.; Lewis, I.; Lumsden, S.; Madgwick, D.; Peacock, J. A.; Peterson, B. A.; Price, I.; Seaborne, M.; Taylor, K.

    2007-11-01

    The 2dF Galaxy Redshift Survey (2dFGRS) is a major spectroscopic survey taking full advantage of the unique capabilities of the 2dF facility built by the Anglo-Australian Observatory. The 2dFGRS is integrated with the 2dF QSO survey (2QZ, Cat. VII/241). The 2dFGRS obtained spectra for 245591 objects, mainly galaxies, brighter than a nominal extinction-corrected magnitude limit of bJ=19.45. Reliable (quality>=3) redshifts were obtained for 221414 galaxies. The galaxies cover an area of approximately 1500 square degrees selected from the extended APM Galaxy Survey in three regions: a North Galactic Pole (NGP) strip, a South Galactic Pole (SGP) strip, and random fields scattered around the SGP strip. Redshifts are measured from spectra covering 3600-8000 Angstroms at a two-pixel resolution of 9.0 Angstrom and a median S/N of 13 per pixel. All redshift identifications are visually checked and assigned a quality parameter Q in the range 1-5; Q>=3 redshifts are 98.4% reliable and have an rms uncertainty of 85 km/s. The overall redshift completeness for Q>=3 redshifts is 91.8% but this varies with magnitude from 99% for the brightest galaxies to 90% for objects at the survey limit. The 2dFGRS data base is available on the World Wide Web at http://www.mso.anu.edu.au/2dFGRS/. (6 data files).

  13. Klassifikation von Standardebenen in der 2D-Echokardiographie mittels 2D-3D-Bildregistrierung

    NASA Astrophysics Data System (ADS)

    Bergmeir, Christoph; Subramanian, Navneeth

    Zum Zweck der Entwicklung eines Systems, das einen unerfahrenen Anwender von Ultraschall (US) zur Aufnahme relevanter anatomischer Strukturen leitet, untersuchen wir die Machbarkeit von 2D-US zu 3D-CT Registrierung. Wir verwenden US-Aufnahmen von Standardebenen des Herzens, welche zu einem 3D-CT-Modell registriert werden. Unser Algorithmus unterzieht sowohl die US-Bilder als auch den CT-Datensatz Vorverarbeitungsschritten, welche die Daten durch Segmentierung auf wesentliche Informationen in Form von Labein für Muskel und Blut reduzieren. Anschließend werden diese Label zur Registrierung mittels der Match-Cardinality-Metrik genutzt. Durch mehrmaliges Registrieren mit verschiedenen Initialisierungen ermitteln wir die im US-Bild sichtbare Standardebene. Wir evaluierten die Methode auf sieben US-Bildern von Standardebenen. Fünf davon wurden korrekt zugeordnet.

  14. Epitaxial 2D SnSe2/ 2D WSe2 van der Waals Heterostructures.

    PubMed

    Aretouli, Kleopatra Emmanouil; Tsoutsou, Dimitra; Tsipas, Polychronis; Marquez-Velasco, Jose; Aminalragia Giamini, Sigiava; Kelaidis, Nicolaos; Psycharis, Vassilis; Dimoulas, Athanasios

    2016-09-01

    van der Waals heterostructures of 2D semiconductor materials can be used to realize a number of (opto)electronic devices including tunneling field effect devices (TFETs). It is shown in this work that high quality SnSe2/WSe2 vdW heterostructure can be grown by molecular beam epitaxy on AlN(0001)/Si(111) substrates using a Bi2Se3 buffer layer. A valence band offset of 0.8 eV matches the energy gap of SnSe2 in such a way that the VB edge of WSe2 and the CB edge of SnSe2 are lined up, making this materials combination suitable for (nearly) broken gap TFETs. PMID:27537619

  15. CVMAC 2D Program: A method of converting 3D to 2D

    SciTech Connect

    Lown, J.

    1990-06-20

    This paper presents the user with a method of converting a three- dimensional wire frame model into a technical illustration, detail, or assembly drawing. By using the 2D Program, entities can be mapped from three-dimensional model space into two-dimensional model space, as if they are being traced. Selected entities to be mapped can include circles, arcs, lines, and points. This program prompts the user to digitize the view to be mapped, specify the layers in which the new two-dimensional entities will reside, and select the entities, either by digitizing or windowing. The new two-dimensional entities are displayed in a small view which the program creates in the lower left corner of the drawing. 9 figs.

  16. Nuclear IRS-1 and Cancer

    PubMed Central

    Reiss, Krzysztof; Valle, Luis Del; Lassak, Adam; Trojanek, Joanna

    2011-01-01

    The family of insulin receptor substrates (IRS) consists of four proteins (IRS-1 - IRS-4), which were initially characterized as typical cytosolic adaptor proteins involved in insulin receptor (IR) and insulin-like growth factor I receptor (IGF-IR) signaling. The first cloned and characterized member of the IRS family, IRS-1, has predicted molecular weight of 132 kDa, however, as a result of its extensive serine phosphorylation it separates on a SDS gel as a band of approximately 160–185 kDa. In addition to its metabolic and growth-promoting functions, IRS-1 is also suspected to play a role in malignant transformation. The mechanism by which IRS-1 supports tumor growth is not fully understood, and the argument that IRS-1 merely amplifies the signal from the IGF-1R and/or IR requires further investigation. Almost a decade ago, we reported the presence of nuclear IRS-1 in medulloblastoma clinical samples, which express viral oncoprotein, large T-antigen of human polyomavirus JC (JCV T-antigen). This first demonstration of nuclear IRS-1 was confirmed in several other laboratories. The nuclear IRS-1 was also detected by cells expressing the SV40 T-antigen, v-Src, in immortalized fibroblasts stimulated with IGF-I, in hepatocytes, 32D cells, and in an osteosarcoma cell line. More recently, nuclear IRS-1 was detected in breast cancer cells in association with estrogen receptor alpha (ERα), and in JC virus negative medulloblastoma cells expressing ERβ, further implicating nuclear IRS-1 in cellular transformation. Here, we discuss how nuclear IRS-1 acting on DNA repair fidelity, transcriptional activity, and cell growth can support tumor development and progression. PMID:22454254

  17. HWIL IR imaging testing

    NASA Astrophysics Data System (ADS)

    Vinson, R. J.; Passwater, R. D.

    1981-03-01

    The Army simulator facilities are presently configured to conduct hardware-in-the-loop mission tasks on the HELLFIRE and COPPERHEAD missile systems. These systems presently use a LASER seeker. The facility is an ideal candidate to be converted to include infrared (IR) seekers used on the TGSM system. This study investigates the possibility and impact of a facility update. This report documents the feasibility of developing a hardware-in-the-loop (HWIL) hybrid simulation incorporating infrared IR seekers used for the Assault Breaker program. Other hardware to be considered are the autopilot, signal conditioning, signal processing, and actuators which may be integrated into the system simulation. Considerations are given to replacing all or elements of hardware while substituting math models in the system simulation.

  18. Rapid identification of amino acid types in proteins using phase modulated 2D HN(CACB) and 2D HN(COCACB).

    PubMed

    Dubey, Abhinav; Mondal, Somnath; Chandra, Kousik; Atreya, Hanudatta S

    2016-06-01

    We present a simple approach to rapidly identify amino acid types in proteins from a 2D spectrum. The method is based on the fact that (13)C(β) chemical shifts of different amino acid types fall in distinct spectral regions. By evolving the (13)C chemical shifts in the conventional HNCACB or HN(CO)CACB type experiment for a single specified delay period, the phase of the cross peaks of different amino acid residues are modulated depending on their (13)C(β) shift values. Following this specified evolution period, the 2D HN projections of these experiments are acquired. The (13)C evolution period can be chosen such that all residues belonging to a given set of amino acid types have the same phase pattern (positive or negative) facilitating their identification. This approach does not require the preparation of any additional samples, involves the analysis of 2D [(15)N-(1)H] HSQC-type spectra obtained from the routinely used triple resonance experiments with minor modifications, and is applicable to deuterated proteins. The method will be useful for quick assignment of signals that shift during ligand binding or in combination with selective labeling/unlabeling approaches for identification of amino acid types to aid the sequential assignment process. PMID:27078090

  19. 2D Four-Channel Perfect Reconstruction Filter Bank Realized with the 2D Lattice Filter Structure

    NASA Astrophysics Data System (ADS)

    Sezen, S.; Ertüzün, A.

    2006-12-01

    A novel orthogonal 2D lattice structure is incorporated into the design of a nonseparable 2D four-channel perfect reconstruction filter bank. The proposed filter bank is obtained by using the polyphase decomposition technique which requires the design of an orthogonal 2D lattice filter. Due to constraint of perfect reconstruction, each stage of this lattice filter bank is simply parameterized by two coefficients. The perfect reconstruction property is satisfied regardless of the actual values of these parameters and of the number of the lattice stages. It is also shown that a separable 2D four-channel perfect reconstruction lattice filter bank can be constructed from the 1D lattice filter and that this is a special case of the proposed 2D lattice filter bank under certain conditions. The perfect reconstruction property of the proposed 2D lattice filter approach is verified by computer simulations.

  20. Mineralogy of an OH/IR superwind

    NASA Astrophysics Data System (ADS)

    Lombaert, R.; de Vries, B. L.; Hillen, M.

    2016-07-01

    The mineralogy of the dense, dusty superwind of OH/IR stars can provide important constraints for understanding the dust formation process as well as the acceleration of the wind. We aim to model the ISO-SWS spectrum of the OH/IR star OH 30.1-0.7 in detail by reproducing the slope of the spectral energy distribution in the continuum regions between 3 and 8 μm and 12 and 15 μm. In addition to metallic Fe, we find that larger amorphous olivine grains of size on the order of 1 μm may also contribute to the continuum emission. We report here on the preliminary model results and discuss their validity given the important assumption of a 1D spherically symmetric stellar wind.

  1. Dynamics of the Direct Vortex Cascade in 2D Quantum Turbulence

    NASA Astrophysics Data System (ADS)

    Williams, Gary; Forrester, Andrew

    2014-03-01

    The growth and decay of the direct vortex cascade in 2D quantum turbulence is studied for different rates of injection of vortex pairs of a given separation (the stirring scale), with the system in contact with a heat bath at low temperature. At low injection rates the vortices have no effect on the superfluidity, and the distribution of pair separations spreads out until reaching the steady-state distribution of the direct cascade, where pairs annihilate at the same rate they are injected. This cascade has a k- 3 energy spectrum, the same spectrum as the direct enstrophy cascade in 2D classical turbulence. On switching off the injection, the pair distribution first decays starting from the initial stirring scale, with the total vortex density decreasing linearly in time. As pairs at smaller scales decay, the vortex density then falls off as a power law, the same power law found in recent exact solutions of quenched 2D superfluids. At high injection rates the large density of vortices drives the superfluid density to zero at long length scales, and the growth and decay of the cascade is found to be much slower for this case. Work supported in part by the National Science Foundation, Grant DMR 0906467.

  2. Nighttime IR Ejecta

    NASA Technical Reports Server (NTRS)

    2004-01-01

    [figure removed for brevity, see original site]

    Today's crater is slightly older than one shown yesterday. The ballistically emplaced ejecta is now a uniform gray tone in this nighttime IR image. With time dust will cover young surfaces and control the IR image tone. This crater is located east of Huygens Crater.

    Image information: IR instrument. Latitude -10.6, Longitude 64.3 East (295.7 West). 100 meter/pixel resolution.

    Note: this THEMIS visual image has not been radiometrically nor geometrically calibrated for this preliminary release. An empirical correction has been performed to remove instrumental effects. A linear shift has been applied in the cross-track and down-track direction to approximate spacecraft and planetary motion. Fully calibrated and geometrically projected images will be released through the Planetary Data System in accordance with Project policies at a later time.

    NASA's Jet Propulsion Laboratory manages the 2001 Mars Odyssey mission for NASA's Office of Space Science, Washington, D.C. The Thermal Emission Imaging System (THEMIS) was developed by Arizona State University, Tempe, in collaboration with Raytheon Santa Barbara Remote Sensing. The THEMIS investigation is led by Dr. Philip Christensen at Arizona State University. Lockheed Martin Astronautics, Denver, is the prime contractor for the Odyssey project, and developed and built the orbiter. Mission operations are conducted jointly from Lockheed Martin and from JPL, a division of the California Institute of Technology in Pasadena.

  3. Functional characterization of CYP2D6 enhancer polymorphisms

    PubMed Central

    Wang, Danxin; Papp, Audrey C.; Sun, Xiaochun

    2015-01-01

    CYP2D6 metabolizes nearly 25% of clinically used drugs. Genetic polymorphisms cause large inter-individual variability in CYP2D6 enzyme activity and are currently used as biomarker to predict CYP2D6 metabolizer phenotype. Previously, we had identified a region 115 kb downstream of CYP2D6 as enhancer for CYP2D6, containing two completely linked single nucleotide polymorphisms (SNPs), rs133333 and rs5758550, associated with enhanced transcription. However, the enhancer effect on CYP2D6 expression, and the causative variant, remained to be ascertained. To characterize the CYP2D6 enhancer element, we applied chromatin conformation capture combined with the next-generation sequencing (4C assays) and chromatin immunoprecipitation with P300 antibody, in HepG2 and human primary culture hepatocytes. The results confirmed the role of the previously identified enhancer region in CYP2D6 expression, expanding the number of candidate variants to three highly linked SNPs (rs133333, rs5758550 and rs4822082). Among these, only rs5758550 demonstrated regulating enhancer activity in a reporter gene assay. Use of clustered regularly interspaced short palindromic repeats mediated genome editing in HepG2 cells targeting suspected enhancer regions decreased CYP2D6 mRNA expression by 70%, only upon deletion of the rs5758550 region. These results demonstrate robust effects of both the enhancer element and SNP rs5758550 on CYP2D6 expression, supporting consideration of rs5758550 for CYP2D6 genotyping panels to yield more accurate phenotype prediction. PMID:25381333

  4. Long-Range Order and Low-Energy Spectrum of Diluted 2D Quantum Antiferromagnet

    SciTech Connect

    Chernyshev, A. L.; Chen, Y. C.; Castro Neto, A. H.

    2001-08-06

    The problem of a diluted two-dimensional quantum antiferromagnet on a square lattice is studied using spin-wave theory. The influence of impurities on static and dynamic properties is investigated and a good agreement with experiments and Monte Carlo data is found. The hydrodynamic description of spin waves breaks down at characteristic wavelengths {Lambda}{approx}>exp(const/x) , x being an impurity concentration, while the order parameter is free from anomalies. We argue that this dichotomy originates from strong scattering of the low-energy excitations in two dimensions.

  5. High resolution infrared synchrotron study of CH2D81Br: ground state constants and analysis of the ν5, ν6 and ν9 fundamentals

    NASA Astrophysics Data System (ADS)

    Baldacci, A.; Stoppa, P.; Visinoni, R.; Wugt Larsen, R.

    2012-09-01

    The high resolution infrared absorption spectrum of CH2D81Br has been recorded by Fourier transform spectroscopy in the range 550-1075 cm-1, with an unapodized resolution of 0.0025 cm-1, employing a synchrotron radiation source. This spectral region is characterized by the ν6 (593.872 cm-1), ν5 (768.710 cm-1) and ν9 (930.295 cm-1) fundamental bands. The ground state constants up to sextic centrifugal distortion terms have been obtained for the first time by ground-state combination differences from the three bands and subsequently employed for the evaluation of the excited state parameters. Watson's A-reduced Hamiltonian in the Ir representation has been used in the calculations. The ν 6 = 1 level is essentially free from perturbation whereas the ν 5 = 1 and ν 9 = 1 states are mutually interacting through a-type Coriolis coupling. Accurate spectroscopic parameters of the three excited vibrational states and a high-order coupling constant which takes into account the interaction between ν5 and ν9 have been determined.

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

    NASA Astrophysics Data System (ADS)

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

    2008-07-01

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

  7. An Incompressible 2D Didactic Model with Singularity and Explicit Solutions of the 2D Boussinesq Equations

    NASA Astrophysics Data System (ADS)

    Chae, Dongho; Constantin, Peter; Wu, Jiahong

    2014-09-01

    We give an example of a well posed, finite energy, 2D incompressible active scalar equation with the same scaling as the surface quasi-geostrophic equation and prove that it can produce finite time singularities. In spite of its simplicity, this seems to be the first such example. Further, we construct explicit solutions of the 2D Boussinesq equations whose gradients grow exponentially in time for all time. In addition, we introduce a variant of the 2D Boussinesq equations which is perhaps a more faithful companion of the 3D axisymmetric Euler equations than the usual 2D Boussinesq equations.

  8. Fabrication of 2D nanosheet through self assembly behavior of sulfamethoxypyridazine inclusion complexes with α- and β-cyclodextrins.

    PubMed

    Rajendiran, N; Venkatesh, G; Mohandass, T

    2014-04-01

    A 2D nanosheet was fabricated through the supramolecular self assembly of sulfamethoxypyridazine (SMP) and β-cyclodextrin (β-CD) inclusion complexes. HRTEM image exhibited 2D nanosheet morphology with a length of 1200mm and the sheet thickness of 60mm. It is noted that the nanosheet did not form a single layer aggregation but a bulk aggregation of SMP/β-CD inclusion complex. The formation of this multilayer 2D nanosheet based on the self assembly of SMP/β-CD inclusion complexes is proposed by the topological transformation as well as molecular modeling calculations. But, nanorods are formed in SMP/α-CD inclusion complex indicated that the nature of the CD determined the shape of the self assembled supramolecular architecture. The formation of nanomaterial was characterized by using FT-IR, DSC, PXRD, (1)H NMR, absorption, fluorescence and lifetime measurements.

  9. A simplified concentration series to produce a pair of 2D asynchronous spectra based on the DAOSD approach

    NASA Astrophysics Data System (ADS)

    Kang, Xiaoyan; He, Anqi; Guo, Ran; Zhai, Yanjun; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

    2016-11-01

    We propose a substantially simplified approach to construct a pair of 2D asynchronous spectra based on the DAOSD approach proposed in our previous papers. By using a new concentration series, only three 1D spectra are used to generate a pair of 2D correlation spectra together with two reference spectra. By using this method, the previous problem of labor intensive traditional DAOSD approach has been successfully addressed. We apply the new approach to characterize intermolecular interaction between acetonitrile and butanone dissolved in carbon tetrachloride. The existence of intermolecular interaction between the two solutes can be confirmed by the presence of a cross peak in the resultant 2D IR spectra. In addition, the absence of cross peak around (2254, 2292) in Ψbutanone provides another experimental evidence to reveal the intrinsic relationship between the Ctbnd N stretching band and an overtone band (δCH3+νC-C).

  10. Adaptation algorithms for 2-D feedforward neural networks.

    PubMed

    Kaczorek, T

    1995-01-01

    The generalized weight adaptation algorithms presented by J.G. Kuschewski et al. (1993) and by S.H. Zak and H.J. Sira-Ramirez (1990) are extended for 2-D madaline and 2-D two-layer feedforward neural nets (FNNs).

  11. Integrating Mobile Multimedia into Textbooks: 2D Barcodes

    ERIC Educational Resources Information Center

    Uluyol, Celebi; Agca, R. Kagan

    2012-01-01

    The major goal of this study was to empirically compare text-plus-mobile phone learning using an integrated 2D barcode tag in a printed text with three other conditions described in multimedia learning theory. The method examined in the study involved modifications of the instructional material such that: a 2D barcode was used near the text, the…

  12. Efficient Visible Quasi-2D Perovskite Light-Emitting Diodes.

    PubMed

    Byun, Jinwoo; Cho, Himchan; Wolf, Christoph; Jang, Mi; Sadhanala, Aditya; Friend, Richard H; Yang, Hoichang; Lee, Tae-Woo

    2016-09-01

    Efficient quasi-2D-structure perovskite light-emitting diodes (4.90 cd A(-1) ) are demonstrated by mixing a 3D-structured perovskite material (methyl ammonium lead bromide) and a 2D-structured perovskite material (phenylethyl ammonium lead bromide), which can be ascribed to better film uniformity, enhanced exciton confinement, and reduced trap density. PMID:27334788

  13. CYP2D6: novel genomic structures and alleles

    PubMed Central

    Kramer, Whitney E.; Walker, Denise L.; O’Kane, Dennis J.; Mrazek, David A.; Fisher, Pamela K.; Dukek, Brian A.; Bruflat, Jamie K.; Black, John L.

    2010-01-01

    Objective CYP2D6 is a polymorphic gene. It has been observed to be deleted, to be duplicated and to undergo recombination events involving the CYP2D7 pseudogene and surrounding sequences. The objective of this study was to discover the genomic structure of CYP2D6 recombinants that interfere with clinical genotyping platforms that are available today. Methods Clinical samples containing rare homozygous CYP2D6 alleles, ambiguous readouts, and those with duplication signals and two different alleles were analyzed by long-range PCR amplification of individual genes, PCR fragment analysis, allele-specific primer extension assay, and DNA sequencing to characterize alleles and genomic structure. Results Novel alleles, genomic structures, and the DNA sequence of these structures are described. Interestingly, in 49 of 50 DNA samples that had CYP2D6 gene duplications or multiplications where two alleles were detected, the chromosome containing the duplication or multiplication had identical tandem alleles. Conclusion Several new CYP2D6 alleles and genomic structures are described which will be useful for CYP2D6 genotyping. The findings suggest that the recombination events responsible for CYP2D6 duplications and multiplications are because of mechanisms other than interchromosomal crossover during meiosis. PMID:19741566

  14. Efficient Visible Quasi-2D Perovskite Light-Emitting Diodes.

    PubMed

    Byun, Jinwoo; Cho, Himchan; Wolf, Christoph; Jang, Mi; Sadhanala, Aditya; Friend, Richard H; Yang, Hoichang; Lee, Tae-Woo

    2016-09-01

    Efficient quasi-2D-structure perovskite light-emitting diodes (4.90 cd A(-1) ) are demonstrated by mixing a 3D-structured perovskite material (methyl ammonium lead bromide) and a 2D-structured perovskite material (phenylethyl ammonium lead bromide), which can be ascribed to better film uniformity, enhanced exciton confinement, and reduced trap density.

  15. IR nanoscale spectroscopy and imaging

    NASA Astrophysics Data System (ADS)

    Kennedy, Eamonn; Yarrow, Fiona; Rice, James H.

    2011-10-01

    Sub diffraction limited infrared absorption imaging was applied to hemoglobin by coupling IR optics with an atomic force microscope. Comparisons between the AFM topography and IR absorption images of micron sized hemoglobin features are presented, along with nanoscale IR spectroscopic analysis of the metalloprotein.

  16. Spectrum Recombination.

    ERIC Educational Resources Information Center

    Greenslade, Thomas B., Jr.

    1984-01-01

    Describes several methods of executing lecture demonstrations involving the recombination of the spectrum. Groups the techniques into two general classes: bringing selected portions of the spectrum together using lenses or mirrors and blurring the colors by rapid movement or foreshortening. (JM)

  17. 2D materials and van der Waals heterostructures.

    PubMed

    Novoselov, K S; Mishchenko, A; Carvalho, A; Castro Neto, A H

    2016-07-29

    The physics of two-dimensional (2D) materials and heterostructures based on such crystals has been developing extremely fast. With these new materials, truly 2D physics has begun to appear (for instance, the absence of long-range order, 2D excitons, commensurate-incommensurate transition, etc.). Novel heterostructure devices--such as tunneling transistors, resonant tunneling diodes, and light-emitting diodes--are also starting to emerge. Composed from individual 2D crystals, such devices use the properties of those materials to create functionalities that are not accessible in other heterostructures. Here we review the properties of novel 2D crystals and examine how their properties are used in new heterostructure devices.

  18. Van der Waals stacked 2D layered materials for optoelectronics

    NASA Astrophysics Data System (ADS)

    Zhang, Wenjing; Wang, Qixing; Chen, Yu; Wang, Zhuo; Wee, Andrew T. S.

    2016-06-01

    The band gaps of many atomically thin 2D layered materials such as graphene, black phosphorus, monolayer semiconducting transition metal dichalcogenides and hBN range from 0 to 6 eV. These isolated atomic planes can be reassembled into hybrid heterostructures made layer by layer in a precisely chosen sequence. Thus, the electronic properties of 2D materials can be engineered by van der Waals stacking, and the interlayer coupling can be tuned, which opens up avenues for creating new material systems with rich functionalities and novel physical properties. Early studies suggest that van der Waals stacked 2D materials work exceptionally well, dramatically enriching the optoelectronics applications of 2D materials. Here we review recent progress in van der Waals stacked 2D materials, and discuss their potential applications in optoelectronics.

  19. Standoff imaging of chemicals using IR spectroscopy

    SciTech Connect

    Senesac, Larry R; Thundat, Thomas George; Morales Rodriguez, Marissa E

    2011-01-01

    Here we report on a standoff spectroscopic technique for identifying chemical residues on surfaces. A hand-held infrared camera was used in conjunction with a wavelength tunable mid-IR quantum cascade laser (QCL) to create hyperspectral image arrays of a target with an explosive residue on its surface. Spectral signatures of the explosive residue (RDX) were extracted from the hyperspectral image arrays and compared with a reference spectrum. Identification of RDX was achieved for residue concentrations of 20 g per cm2 at a distance of 1.5 m, and for 5 g per cm2 at a distance of 15 cm.

  20. Estrogen-Induced Cholestasis Leads to Repressed CYP2D6 Expression in CYP2D6-Humanized Mice

    PubMed Central

    Pan, Xian

    2015-01-01

    Cholestasis activates bile acid receptor farnesoid X receptor (FXR) and subsequently enhances hepatic expression of small heterodimer partner (SHP). We previously demonstrated that SHP represses the transactivation of cytochrome P450 2D6 (CYP2D6) promoter by hepatocyte nuclear factor (HNF) 4α. In this study, we investigated the effects of estrogen-induced cholestasis on CYP2D6 expression. Estrogen-induced cholestasis occurs in subjects receiving estrogen for contraception or hormone replacement, or in susceptible women during pregnancy. In CYP2D6-humanized transgenic (Tg-CYP2D6) mice, cholestasis triggered by administration of 17α-ethinylestradiol (EE2) at a high dose led to 2- to 3-fold decreases in CYP2D6 expression. This was accompanied by increased hepatic SHP expression and subsequent decreases in the recruitment of HNF4α to CYP2D6 promoter. Interestingly, estrogen-induced cholestasis also led to increased recruitment of estrogen receptor (ER) α, but not that of FXR, to Shp promoter, suggesting a predominant role of ERα in transcriptional regulation of SHP in estrogen-induced cholestasis. EE2 at a low dose (that does not cause cholestasis) also increased SHP (by ∼50%) and decreased CYP2D6 expression (by 1.5-fold) in Tg-CYP2D6 mice, the magnitude of differences being much smaller than that shown in EE2-induced cholestasis. Taken together, our data indicate that EE2-induced cholestasis increases SHP and represses CYP2D6 expression in Tg-CYP2D6 mice in part through ERα transactivation of Shp promoter. PMID:25943116

  1. Anomalous temperature dependence of the IR spectrum of polyalanine

    NASA Astrophysics Data System (ADS)

    Helenius, V.; Korppi-Tommola, J.; Kotila, S.; Nieminen, J.; Lohikoski, R.; Timonen, J.

    1997-12-01

    We have studied the temperature dependence of the infrared spectra of acetanilide (ACN), tryptophan-(alanine) 15, and tyrosine-(alanine) 15. No sidebands of the amide-I vibration were observed in the polypeptides, but two anomalous sidebands of the NH stretch with a similar temperature dependence as that of the anomalous amide-I vibrational mode at 1650 cm -1 of crystalline ACN were detected. Fermi resonance combined with the appearance of a red-shifted sideband of NH stretch through coupling to lattice modes seems to explain this band structure. Observations are indicative of excitons that may occur in polypeptides as well as in single crystals of ACN.

  2. 2D surface temperature measurement of plasma facing components with modulated active pyrometry

    SciTech Connect

    Amiel, S.; Loarer, T.; Pocheau, C.; Roche, H.; Gauthier, E.; Aumeunier, M.-H.; Courtois, X.; Jouve, M.; Balorin, C.; Moncada, V.; Le Niliot, C.; Rigollet, F.

    2014-10-01

    In nuclear fusion devices, such as Tore Supra, the plasma facing components (PFC) are in carbon. Such components are exposed to very high heat flux and the surface temperature measurement is mandatory for the safety of the device and also for efficient plasma scenario development. Besides this measurement is essential to evaluate these heat fluxes for a better knowledge of the physics of plasma-wall interaction, it is also required to monitor the fatigue of PFCs. Infrared system (IR) is used to manage to measure surface temperature in real time. For carbon PFCs, the emissivity is high and known (ε ~ 0.8), therefore the contribution of the reflected flux from environment and collected by the IR cameras can be neglected. However, the future tokamaks such as WEST and ITER will be equipped with PFCs in metal (W and Be/W, respectively) with low and variable emissivities (ε ~ 0.1–0.4). Consequently, the reflected flux will contribute significantly in the collected flux by IR camera. The modulated active pyrometry, using a bicolor camera, proposed in this paper allows a 2D surface temperature measurement independently of the reflected fluxes and the emissivity. Experimental results with Tungsten sample are reported and compared with simultaneous measurement performed with classical pyrometry (monochromatic and bichromatic) with and without reflective flux demonstrating the efficiency of this method for surface temperature measurement independently of the reflected flux and the emissivity.

  3. The 2dF Galaxy Redshift Survey: Wiener reconstruction of the cosmic web

    NASA Astrophysics Data System (ADS)

    Erdoǧdu, Pirin; Lahav, Ofer; Zaroubi, Saleem; Efstathiou, George; Moody, Steve; Peacock, John A.; Colless, Matthew; Baldry, Ivan K.; Baugh, Carlton M.; Bland-Hawthorn, Joss; Bridges, Terry; Cannon, Russell; Cole, Shaun; Collins, Chris; Couch, Warrick; Dalton, Gavin; De Propris, Roberto; Driver, Simon P.; Ellis, Richard S.; Frenk, Carlos S.; Glazebrook, Karl; Jackson, Carole; Lewis, Ian; Lumsden, Stuart; Maddox, Steve; Madgwick, Darren; Norberg, Peder; Peterson, Bruce A.; Sutherland, Will; Taylor, Keith

    2004-08-01

    We reconstruct the underlying density field of the Two-degree Field Galaxy Redshift Survey (2dFGRS) for the redshift range 0.035 < z < 0.200 using the Wiener filtering method. The Wiener filter suppresses shot noise and accounts for selection and incompleteness effects. The method relies on prior knowledge of the 2dF power spectrum of fluctuations and the combination of matter density and bias parameters, however the results are only slightly affected by changes to these parameters. We present maps of the density field. We use a variable smoothing technique with two different effective resolutions: 5 and 10 h-1 Mpc at the median redshift of the survey. We identify all major superclusters and voids in the survey. In particular, we find two large superclusters and two large local voids. The full set of colour maps can be viewed on the World Wide Web at http://www.ast.cam.ac.uk/~pirin.

  4. The IRS-1 signaling system.

    PubMed

    White, M F

    1994-02-01

    IRS-1 is a principal substrate of the insulin receptor tyrosine kinase. It undergoes multi-site tyrosine phosphorylation and mediates the insulin signal by associating with various signaling molecules containing Src homology 2 domains. Interleukin-4 also stimulates IRS-1 phosphorylation, and it is suspected that a few more growth factors or cytokines will be added to form a select group of receptors that utilize the IRS-1 signaling pathway. More IRS-1-like adapter molecules, such as 4PS (IRS-2), may remain to be found.

  5. Targeted fluorescence imaging enhanced by 2D materials: a comparison between 2D MoS2 and graphene oxide.

    PubMed

    Xie, Donghao; Ji, Ding-Kun; Zhang, Yue; Cao, Jun; Zheng, Hu; Liu, Lin; Zang, Yi; Li, Jia; Chen, Guo-Rong; James, Tony D; He, Xiao-Peng

    2016-08-01

    Here we demonstrate that 2D MoS2 can enhance the receptor-targeting and imaging ability of a fluorophore-labelled ligand. The 2D MoS2 has an enhanced working concentration range when compared with graphene oxide, resulting in the improved imaging of both cell and tissue samples.

  6. IR, Raman and SERS studies of methyl salicylate

    NASA Astrophysics Data System (ADS)

    Varghese, Hema Tresa; Yohannan Panicker, C.; Philip, Daizy; Mannekutla, James R.; Inamdar, S. R.

    2007-04-01

    The IR and Raman spectra of methyl salicylate (MS) were recorded and analysed. Surface enhanced Raman scattering (SERS) spectrum was recorded in silver colloid. The vibrational wave numbers of the compound have been computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. SERS studies suggest a flat orientation of the molecule at the metal surface.

  7. IRS View of a Planetary Collision in the Pleiades

    NASA Astrophysics Data System (ADS)

    Song, Inseok; Lisse, Carey; Rhee, Joseph; Zuckerman, Ben

    2008-03-01

    Recently, we identified a sun-like Pleiades member, HD 23514, hosting a huge quantity of warm dust grains. Next to BD+20 307 (a field sun-like star), HD 23514 is currently the second dustiest, adolescent-age, star known with warm excess IR emission. Very short removal timescales of warm dust grains and adolescent ages of these two stars (>~100 Myr) indicate that the very dusty, warm excess, phenomenon is a transient event. A catastrophic collision between planetary embryos or planets is the most plausible origin of so much warm dust and such a collision mimics the postulated Moon-creation event in our terrestrial system. But the N-band spectra of BD+20 307 and HD 23514 appear very different, with peculiar emission at HD 23514 peaking at ~9 microns, a peak wavelength hardly seen among young stars and other main sequence excess stars. The strange N-band spectrum may point to an extra-ordinary condition around HD 23514 such as a very thick crust of a planet, a freakish chemical composition, or shocked silicates from a planetary collision. An IRS spectrum covering the 5-35um spectral range, rather than the highly restricted ground-based N-band spectrum will provide much stronger and clearer constraints on the dusty environment of HD 23514. We propose IRS observations with all four low resolution modules to obtain a diagnostic mid-IR spectrum of this rare, fascinating star.

  8. IR Spot Weld Inspect

    2014-01-01

    In automotive industry, destructive inspection of spot welds is still the mandatory quality assurance method due to the lack of efficient non-destructive evaluation (NDE) tools. However, it is costly and time-consuming. Recently at ORNL, a new NDE prototype system for spot weld inspection using infrared (IR) thermography has been developed to address this problem. This software contains all the key functions that ensure the NDE system to work properly: system input/output control, image acquisition, datamore » analysis, weld quality database generation and weld quality prediction, etc.« less

  9. IR Spot Weld Inspect

    SciTech Connect

    Chen, Jian; Feng, Zhili

    2014-01-01

    In automotive industry, destructive inspection of spot welds is still the mandatory quality assurance method due to the lack of efficient non-destructive evaluation (NDE) tools. However, it is costly and time-consuming. Recently at ORNL, a new NDE prototype system for spot weld inspection using infrared (IR) thermography has been developed to address this problem. This software contains all the key functions that ensure the NDE system to work properly: system input/output control, image acquisition, data analysis, weld quality database generation and weld quality prediction, etc.

  10. Investigation on the spectral properties of 2D asynchronous fluorescence spectra generated by using variable excitation wavelengths as a perturbation

    NASA Astrophysics Data System (ADS)

    Wang, Jingdan; He, Anqi; Guo, Ran; Wei, Yongju; Feng, Juan; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

    2016-11-01

    Properties of 2D asynchronous spectra generated from a series of fluorescence emission spectra are investigated. Variable excitation wavelengths are utilized as an external perturbation. Based on the results of mathematical analysis and computer simulation, we find that no cross peak will be produced on the 2D asynchronous spectrum if the fluorescent solute under investigation occurs in a single micro-environment. The observation of cross peaks implies that the fluorescent molecule may occur in different micro-environments in a solution. Based on these results, we use 2D asynchronous spectra to investigate the emission spectra of anthracene dissolved in cyclohexane. When the concentration of anthracene is low, no cross peak is produced in the resultant 2D asynchronous spectrum, confirming that anthracene is dissolved as single molecule in the solution. As the concentration elevated, cross peaks appear in the corresponding 2D asynchronous spectra. A plausible explanation of this phenomenon is that anthracene may undergo aggregation via π-π interaction or π-C-H interaction.

  11. Practical Algorithm For Computing The 2-D Arithmetic Fourier Transform

    NASA Astrophysics Data System (ADS)

    Reed, Irving S.; Choi, Y. Y.; Yu, Xiaoli

    1989-05-01

    Recently, Tufts and Sadasiv [10] exposed a method for computing the coefficients of a Fourier series of a periodic function using the Mobius inversion of series. They called this method of analysis the Arithmetic Fourier Transform(AFT). The advantage of the AFT over the FN 1' is that this method of Fourier analysis needs only addition operations except for multiplications by scale factors at one stage of the computation. The disadvantage of the AFT as they expressed it originally is that it could be used effectively only to compute finite Fourier coefficients of a real even function. To remedy this the AFT developed in [10] is extended in [11] to compute the Fourier coefficients of both the even and odd components of a periodic function. In this paper, the improved AFT [11] is extended to a two-dimensional(2-D) Arithmetic Fourier Transform for calculating the Fourier Transform of two-dimensional discrete signals. This new algorithm is based on both the number-theoretic method of Mobius inversion of double series and the complex conjugate property of Fourier coefficients. The advantage of this algorithm over the conventional 2-D FFT is that the corner-turning problem needed in a conventional 2-D Discrete Fourier Transform(DFT) can be avoided. Therefore, this new 2-D algorithm is readily suitable for VLSI implementation as a parallel architecture. Comparing the operations of 2-D AFT of a MxM 2-D data array with the conventional 2-D FFT, the number of multiplications is significantly reduced from (2log2M)M2 to (9/4)M2. Hence, this new algorithm is faster than the FFT algorithm. Finally, two simulation results of this new 2-D AFT algorithm for 2-D artificial and real images are given in this paper.

  12. 2D electron cyclotron emission imaging at ASDEX Upgrade (invited)

    SciTech Connect

    Classen, I. G. J.; Boom, J. E.; Vries, P. C. de; Suttrop, W.; Schmid, E.; Garcia-Munoz, M.; Schneider, P. A.; Tobias, B.; Domier, C. W.; Luhmann, N. C. Jr.; Donne, A. J. H.; Jaspers, R. J. E.; Park, H. K.; Munsat, T.

    2010-10-15

    The newly installed electron cyclotron emission imaging diagnostic on ASDEX Upgrade provides measurements of the 2D electron temperature dynamics with high spatial and temporal resolution. An overview of the technical and experimental properties of the system is presented. These properties are illustrated by the measurements of the edge localized mode and the reversed shear Alfven eigenmode, showing both the advantage of having a two-dimensional (2D) measurement, as well as some of the limitations of electron cyclotron emission measurements. Furthermore, the application of singular value decomposition as a powerful tool for analyzing and filtering 2D data is presented.

  13. Comparison of 2D and 3D gamma analyses

    SciTech Connect

    Pulliam, Kiley B.; Huang, Jessie Y.; Howell, Rebecca M.; Followill, David; Kry, Stephen F.; Bosca, Ryan; O’Daniel, Jennifer

    2014-02-15

    Purpose: As clinics begin to use 3D metrics for intensity-modulated radiation therapy (IMRT) quality assurance, it must be noted that these metrics will often produce results different from those produced by their 2D counterparts. 3D and 2D gamma analyses would be expected to produce different values, in part because of the different search space available. In the present investigation, the authors compared the results of 2D and 3D gamma analysis (where both datasets were generated in the same manner) for clinical treatment plans. Methods: Fifty IMRT plans were selected from the authors’ clinical database, and recalculated using Monte Carlo. Treatment planning system-calculated (“evaluated dose distributions”) and Monte Carlo-recalculated (“reference dose distributions”) dose distributions were compared using 2D and 3D gamma analysis. This analysis was performed using a variety of dose-difference (5%, 3%, 2%, and 1%) and distance-to-agreement (5, 3, 2, and 1 mm) acceptance criteria, low-dose thresholds (5%, 10%, and 15% of the prescription dose), and data grid sizes (1.0, 1.5, and 3.0 mm). Each comparison was evaluated to determine the average 2D and 3D gamma, lower 95th percentile gamma value, and percentage of pixels passing gamma. Results: The average gamma, lower 95th percentile gamma value, and percentage of passing pixels for each acceptance criterion demonstrated better agreement for 3D than for 2D analysis for every plan comparison. The average difference in the percentage of passing pixels between the 2D and 3D analyses with no low-dose threshold ranged from 0.9% to 2.1%. Similarly, using a low-dose threshold resulted in a difference between the mean 2D and 3D results, ranging from 0.8% to 1.5%. The authors observed no appreciable differences in gamma with changes in the data density (constant difference: 0.8% for 2D vs 3D). Conclusions: The authors found that 3D gamma analysis resulted in up to 2.9% more pixels passing than 2D analysis. It must

  14. Recent advances in 2D materials for photocatalysis.

    PubMed

    Luo, Bin; Liu, Gang; Wang, Lianzhou

    2016-04-01

    Two-dimensional (2D) materials have attracted increasing attention for photocatalytic applications because of their unique thickness dependent physical and chemical properties. This review gives a brief overview of the recent developments concerning the chemical synthesis and structural design of 2D materials at the nanoscale and their applications in photocatalytic areas. In particular, recent progress on the emerging strategies for tailoring 2D material-based photocatalysts to improve their photo-activity including elemental doping, heterostructure design and functional architecture assembly is discussed.

  15. Optical design of wavelength selective CPVT system with 3D/2D hybrid concentration

    NASA Astrophysics Data System (ADS)

    Ahmad, N.; Ijiro, T.; Yamada, N.; Kawaguchi, T.; Maemura, T.; Ohashi, H.

    2012-10-01

    Optical design of a concentrating photovoltaic/thermal (CPVT) system is carried out. Using wavelength-selective optics, the system demonstrates 3-D concentration onto a solar cell and 2-D concentration onto a thermal receiver. Characteristics of the two types of concentrator systems are examined with ray-tracing analysis. The first system is a glazed mirror-based concentrator system mounted on a 2-axis pedestal tracker. The size of the secondary optical element is minimized to decrease the cost of the system, and it has a wavelength-selective function for performing 3-D concentration onto a solar cell and 2-D concentration onto a thermal receiver. The second system is a non-glazed beamdown concentrator system containing parabolic mirrors in the lower part. The beam-down selective mirror performs 3-D concentration onto a solar cell placed above the beam-down selective mirror, and 2-D concentration down to a thermal receiver placed at the bottom level. The system is mounted on a two-axis carousel tracker. A parametric study is performed for those systems with different geometrical 2-D/3-D concentration ratios. Wavelength-selective optics such as hot/cold mirrors and spectrum-splitting technologies are taken into account in the analysis. Results show reduced heat load on the solar cell and increased total system efficiency compared to a non-selective CPV system. Requirements for the wavelength-selective properties are elucidated. It is also shown that the hybrid concept with 2-D concentration onto a thermal receiver and 3-D concentration onto a solar cell has an advantageous geometry because of the high total system efficiency and compatibility with the piping arrangement of the thermal receiver.

  16. Theoretical investigation on a general class of 2D quasicrystals with the rectangular projection method

    NASA Astrophysics Data System (ADS)

    Yue, Yang-Yang; Lu, Rong-er; Yang, Bo; Huang, Huang; Hong, Xu-Hao; Zhang, Chao; Qin, Yi-Qiang; Zhu, Yong-Yuan

    2016-10-01

    We take a theoretical investigation on the reciprocal property of a class of 2D nonlinear photonic quasicrystal proposed by Lifshitz et al. in PRL 95, 133901 (2005). Using the rectangular projection method, the analytical expression for the Fourier spectrum of the quasicrystal structure is obtained explicitly. It is interesting to find that the result has a similar form to the corresponding expression of the well-known 1D Fibonacci lattice. In addition, we predict a further extension of the result to higher dimensions. This work is of practical importance for the photonic device design in nonlinear optical conversion progresses.

  17. Chiral scale and conformal invariance in 2D quantum field theory.

    PubMed

    Hofman, Diego M; Strominger, Andrew

    2011-10-14

    It is well known that a local, unitary Poincaré-invariant 2D quantum field theory with a global scaling symmetry and a discrete non-negative spectrum of scaling dimensions necessarily has both a left and a right local conformal symmetry. In this Letter, we consider a chiral situation beginning with only a left global scaling symmetry and do not assume Lorentz invariance. We find that a left conformal symmetry is still implied, while right translations are enhanced either to a right conformal symmetry or a left U(1) Kac-Moody symmetry.

  18. Differentiation of the root of Cultivated Ginseng, Mountain Cultivated Ginseng and Mountain Wild Ginseng using FT-IR and two-dimensional correlation IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Dan; Li, Yong-Guo; Xu, Hong; Sun, Su-Qin; Wang, Zheng-Tao

    2008-07-01

    Ginseng is one of the most widely used herbal medicines. Based on the grown environments and the cultivate method, three kinds of ginseng, Cultivated Ginseng (CG), Mountain Cultivated Ginseng (MCG) and Mountain Wild Ginseng (MWG) are classified. A novel and scientific-oriented method was developed and established to discriminate and identify three kinds of ginseng using Fourier transform infrared spectroscopy (FT-IR), secondary derivative IR spectra and two-dimensional correlation infrared spectroscopy (2D-IR). The findings indicated that the relative contents of starch in the CG were more than that in MCG and MWG, while the relative contents of calcium oxalate and lipids in MWG were more than that in CG and MCG, and the relative contents of fatty acid in MCG were more than that in CG and MWG. The hierarchical cluster analysis was applied to data analysis of MWG, CG and MWG, which could be classified successfully. The results demonstrated the macroscopic IR fingerprint method, including FT-IR, secondary derivative IR and 2D-IR, can be applied to discriminate different ginsengs rapidly, effectively and non-destructively.

  19. Alloyed 2D Metal-Semiconductor Atomic Layer Junctions.

    PubMed

    Kim, Ah Ra; Kim, Yonghun; Nam, Jaewook; Chung, Hee-Suk; Kim, Dong Jae; Kwon, Jung-Dae; Park, Sang Won; Park, Jucheol; Choi, Sun Young; Lee, Byoung Hun; Park, Ji Hyeon; Lee, Kyu Hwan; Kim, Dong-Ho; Choi, Sung Mook; Ajayan, Pulickel M; Hahm, Myung Gwan; Cho, Byungjin

    2016-03-01

    Heterostructures of compositionally and electronically variant two-dimensional (2D) atomic layers are viable building blocks for ultrathin optoelectronic devices. We show that the composition of interfacial transition region between semiconducting WSe2 atomic layer channels and metallic NbSe2 contact layers can be engineered through interfacial doping with Nb atoms. WxNb1-xSe2 interfacial regions considerably lower the potential barrier height of the junction, significantly improving the performance of the corresponding WSe2-based field-effect transistor devices. The creation of such alloyed 2D junctions between dissimilar atomic layer domains could be the most important factor in controlling the electronic properties of 2D junctions and the design and fabrication of 2D atomic layer devices.

  20. Emerging and potential opportunities for 2D flexible nanoelectronics

    NASA Astrophysics Data System (ADS)

    Zhu, Weinan; Park, Saungeun; Akinwande, Deji

    2016-05-01

    The last 10 years have seen the emergence of two-dimensional (2D) nanomaterials such as graphene, transition metal dichalcogenides (TMDs), and black phosphorus (BP) among the growing portfolio of layered van der Waals thin films. Graphene, the prototypical 2D material has advanced rapidly in device, circuit and system studies that has resulted in commercial large-area applications. In this work, we provide a perspective of the emerging and potential translational applications of 2D materials including semiconductors, semimetals, and insulators that comprise the basic material set for diverse nanosystems. Applications include RF transceivers, smart systems, the so-called internet of things, and neurotechnology. We will review the DC and RF electronic performance of graphene and BP thin film transistors. 2D materials at sub-um channel length have so far enabled cut-off frequencies from baseband to 100GHz suitable for low-power RF and sub-THz concepts.

  1. 2D hexagonal quaternion Fourier transform in color image processing

    NASA Astrophysics Data System (ADS)

    Grigoryan, Artyom M.; Agaian, Sos S.

    2016-05-01

    In this paper, we present a novel concept of the quaternion discrete Fourier transform on the two-dimensional hexagonal lattice, which we call the two-dimensional hexagonal quaternion discrete Fourier transform (2-D HQDFT). The concept of the right-side 2D HQDFT is described and the left-side 2-D HQDFT is similarly considered. To calculate the transform, the image on the hexagonal lattice is described in the tensor representation when the image is presented by a set of 1-D signals, or splitting-signals which can be separately processed in the frequency domain. The 2-D HQDFT can be calculated by a set of 1-D quaternion discrete Fourier transforms (QDFT) of the splitting-signals.

  2. Technical Review of the UNET2D Hydraulic Model

    SciTech Connect

    Perkins, William A.; Richmond, Marshall C.

    2009-05-18

    The Kansas City District of the US Army Corps of Engineers is engaged in a broad range of river management projects that require knowledge of spatially-varied hydraulic conditions such as velocities and water surface elevations. This information is needed to design new structures, improve existing operations, and assess aquatic habitat. Two-dimensional (2D) depth-averaged numerical hydraulic models are a common tool that can be used to provide velocity and depth information. Kansas City District is currently using a specific 2D model, UNET2D, that has been developed to meet the needs of their river engineering applications. This report documents a tech- nical review of UNET2D.

  3. Alloyed 2D Metal-Semiconductor Atomic Layer Junctions.

    PubMed

    Kim, Ah Ra; Kim, Yonghun; Nam, Jaewook; Chung, Hee-Suk; Kim, Dong Jae; Kwon, Jung-Dae; Park, Sang Won; Park, Jucheol; Choi, Sun Young; Lee, Byoung Hun; Park, Ji Hyeon; Lee, Kyu Hwan; Kim, Dong-Ho; Choi, Sung Mook; Ajayan, Pulickel M; Hahm, Myung Gwan; Cho, Byungjin

    2016-03-01

    Heterostructures of compositionally and electronically variant two-dimensional (2D) atomic layers are viable building blocks for ultrathin optoelectronic devices. We show that the composition of interfacial transition region between semiconducting WSe2 atomic layer channels and metallic NbSe2 contact layers can be engineered through interfacial doping with Nb atoms. WxNb1-xSe2 interfacial regions considerably lower the potential barrier height of the junction, significantly improving the performance of the corresponding WSe2-based field-effect transistor devices. The creation of such alloyed 2D junctions between dissimilar atomic layer domains could be the most important factor in controlling the electronic properties of 2D junctions and the design and fabrication of 2D atomic layer devices. PMID:26839956

  4. ORION96. 2-d Finite Element Code Postprocessor

    SciTech Connect

    Sanford, L.A.; Hallquist, J.O.

    1992-02-02

    ORION is an interactive program that serves as a postprocessor for the analysis programs NIKE2D, DYNA2D, TOPAZ2D, and CHEMICAL TOPAZ2D. ORION reads binary plot files generated by the two-dimensional finite element codes currently used by the Methods Development Group at LLNL. Contour and color fringe plots of a large number of quantities may be displayed on meshes consisting of triangular and quadrilateral elements. ORION can compute strain measures, interface pressures along slide lines, reaction forces along constrained boundaries, and momentum. ORION has been applied to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.

  5. Phylogenetic tree construction based on 2D graphical representation

    NASA Astrophysics Data System (ADS)

    Liao, Bo; Shan, Xinzhou; Zhu, Wen; Li, Renfa

    2006-04-01

    A new approach based on the two-dimensional (2D) graphical representation of the whole genome sequence [Bo Liao, Chem. Phys. Lett., 401(2005) 196.] is proposed to analyze the phylogenetic relationships of genomes. The evolutionary distances are obtained through measuring the differences among the 2D curves. The fuzzy theory is used to construct phylogenetic tree. The phylogenetic relationships of H5N1 avian influenza virus illustrate the utility of our approach.

  6. Generating a 2D Representation of a Complex Data Structure

    NASA Technical Reports Server (NTRS)

    James, Mark

    2006-01-01

    A computer program, designed to assist in the development and debugging of other software, generates a two-dimensional (2D) representation of a possibly complex n-dimensional (where n is an integer >2) data structure or abstract rank-n object in that other software. The nature of the 2D representation is such that it can be displayed on a non-graphical output device and distributed by non-graphical means.

  7. Anisotropic 2D Materials for Tunable Hyperbolic Plasmonics.

    PubMed

    Nemilentsau, Andrei; Low, Tony; Hanson, George

    2016-02-12

    Motivated by the recent emergence of a new class of anisotropic 2D materials, we examine their electromagnetic modes and demonstrate that a broad class of the materials can host highly directional hyperbolic plasmons. Their propagation direction can be manipulated on the spot by gate doping, enabling hyperbolic beam reflection, refraction, and bending. The realization of these natural 2D hyperbolic media opens up a new avenue in dynamic control of hyperbolic plasmons not possible in the 3D version.

  8. A simultaneous 2D/3D autostereo workstation

    NASA Astrophysics Data System (ADS)

    Chau, Dennis; McGinnis, Bradley; Talandis, Jonas; Leigh, Jason; Peterka, Tom; Knoll, Aaron; Sumer, Aslihan; Papka, Michael; Jellinek, Julius

    2012-03-01

    We present a novel immersive workstation environment that scientists can use for 3D data exploration and as their everyday 2D computer monitor. Our implementation is based on an autostereoscopic dynamic parallax barrier 2D/3D display, interactive input devices, and a software infrastructure that allows client/server software modules to couple the workstation to scientists' visualization applications. This paper describes the hardware construction and calibration, software components, and a demonstration of our system in nanoscale materials science exploration.

  9. QUENCH2D. Two-Dimensional IHCP Code

    SciTech Connect

    Osman, A.; Beck, J.V.

    1995-01-01

    QUENCH2D* is developed for the solution of general, non-linear, two-dimensional inverse heat transfer problems. This program provides estimates for the surface heat flux distribution and/or heat transfer coefficient as a function of time and space by using transient temperature measurements at appropriate interior points inside the quenched body. Two-dimensional planar and axisymmetric geometries such as turnbine disks and blades, clutch packs, and many other problems can be analyzed using QUENCH2D*.

  10. The simulation of 3D microcalcification clusters in 2D digital mammography and breast tomosynthesis

    SciTech Connect

    Shaheen, Eman; Van Ongeval, Chantal; Zanca, Federica; Cockmartin, Lesley; Marshall, Nicholas; Jacobs, Jurgen; Young, Kenneth C.; Dance, David R.; Bosmans, Hilde

    2011-12-15

    Purpose: This work proposes a new method of building 3D models of microcalcification clusters and describes the validation of their realistic appearance when simulated into 2D digital mammograms and into breast tomosynthesis images. Methods: A micro-CT unit was used to scan 23 breast biopsy specimens of microcalcification clusters with malignant and benign characteristics and their 3D reconstructed datasets were segmented to obtain 3D models of microcalcification clusters. These models were then adjusted for the x-ray spectrum used and for the system resolution and simulated into 2D projection images to obtain mammograms after image processing and into tomographic sequences of projection images, which were then reconstructed to form 3D tomosynthesis datasets. Six radiologists were asked to distinguish between 40 real and 40 simulated clusters of microcalcifications in two separate studies on 2D mammography and tomosynthesis datasets. Receiver operating characteristic (ROC) analysis was used to test the ability of each observer to distinguish between simulated and real microcalcification clusters. The kappa statistic was applied to assess how often the individual simulated and real microcalcification clusters had received similar scores (''agreement'') on their realistic appearance in both modalities. This analysis was performed for all readers and for the real and the simulated group of microcalcification clusters separately. ''Poor'' agreement would reflect radiologists' confusion between simulated and real clusters, i.e., lesions not systematically evaluated in both modalities as either simulated or real, and would therefore be interpreted as a success of the present models. Results: The area under the ROC curve, averaged over the observers, was 0.55 (95% confidence interval [0.44, 0.66]) for the 2D study, and 0.46 (95% confidence interval [0.29, 0.64]) for the tomosynthesis study, indicating no statistically significant difference between real and simulated

  11. CC2D1A Regulates Human Intellectual and Social Function as well as NF-κB Signaling Homeostasis

    PubMed Central

    Manzini, M. Chiara; Xiong, Lan; Shaheen, Ranad; Tambunan, Dimira E.; Di Costanzo, Stefania; Mitisalis, Vanessa; Tischfield, David J.; Cinquino, Antonella; Ghaziuddin, Mohammed; Christian, Mehtab; Jiang, Qin; Laurent, Sandra; Nanjiani, Zohair A.; Rasheed, Saima; Hill, R. Sean; Lizarraga, Sofia B.; Gleason, Danielle; Sabbagh, Diya; Salih, Mustafa A.; Alkuraya, Fowzan S.; Walsh, Christopher A.

    2015-01-01

    SUMMARY Autism spectrum disorder (ASD) and intellectual disability (ID) are often comorbid, but the extent to which they share common genetic causes remains controversial. Here, we present two autosomal-recessive “founder” mutations in the CC2D1A gene causing fully penetrant cognitive phenotypes, including mild-to-severe ID, ASD, as well as seizures, suggesting shared developmental mechanisms. CC2D1A regulates multiple intracellular signaling pathways, and we found its strongest effect to be on the transcription factor nuclear factor κB (NF-κB). Cc2d1a gain and loss of function both increase activation of NF-κB, revealing a critical role of Cc2d1a in homeostatic control of intra-cellular signaling. Cc2d1a knockdown in neurons reduces dendritic complexity and increases NF-κB activity, and the effects of Cc2d1a depletion can be rescued by inhibiting NF-κB activity. Homeostatic regulation of neuronal signaling pathways provides a mechanism whereby common founder mutations could manifest diverse symptoms in different patients. PMID:25066123

  12. Simulating MEMS Chevron Actuator for Strain Engineering 2D Materials

    NASA Astrophysics Data System (ADS)

    Vutukuru, Mounika; Christopher, Jason; Bishop, David; Swan, Anna

    2D materials pose an exciting paradigm shift in the world of electronics. These crystalline materials have demonstrated high electric and thermal conductivities and tensile strength, showing great potential as the new building blocks of basic electronic circuits. However, strain engineering 2D materials for novel devices remains a difficult experimental feat. We propose the integration of 2D materials with MEMS devices to investigate the strain dependence on material properties such as electrical and thermal conductivity, refractive index, mechanical elasticity, and band gap. MEMS Chevron actuators, provides the most accessible framework to study strain in 2D materials due to their high output force displacements for low input power. Here, we simulate Chevron actuators on COMSOL to optimize actuator design parameters and accurately capture the behavior of the devices while under the external force of a 2D material. Through stationary state analysis, we analyze the response of the device through IV characteristics, displacement and temperature curves. We conclude that the simulation precisely models the real-world device through experimental confirmation, proving that the integration of 2D materials with MEMS is a viable option for constructing novel strain engineered devices. The authors acknowledge support from NSF DMR1411008.

  13. Generation of efficient 2D templates from 3D multisensor data for correlation-based target tracking

    NASA Astrophysics Data System (ADS)

    Witte, Carmen; Armbruster, Walter; Jäger, Klaus; Hebel, Marcus

    2008-04-01

    The general demand for the prevention of collateral damages in military operations requires methods of robust automatic identification of target objects like vehicles especially during target approach. This requires the development of sophisticated techniques for automatic and semi-automatic interpretation of sensor data. In particular the automatic pre-analysis of reconnaissance data is important for the human observer as well as for autonomous systems. In the phase of target approach fully automatic methods are needed for the recognition of predefined objects. For this purpose appropriate sensors are used like imaging IR sensors suitable for day/night operation and laser radar supplying 3D information of the scenario. Classical methods for target recognition based on comparison with synthetic IR object models imply certain shortcomings, e.g. unknown weather conditions and the engine status of vehicles. We propose a concept of generating efficient 2D templates for IR target signatures based on the evaluation of a precise 3D model of the target generated from real multisensor data. This model is created from near-term laser range and IR data gathered by reconnaissance in advance to gain realistic and up-to-date target signatures. It consists of the visible part of the object surface textured with measured infrared values. This enables recognition from slightly differing viewing angles. Our test bed is realized by a helicopter equipped with a multisensor suite (laser radar, imaging IR, GPS, and IMU). Results are demonstrated by the analysis of a complex scenario with different vehicles.

  14. The IRS-1 signaling system.

    PubMed

    Myers, M G; Sun, X J; White, M F

    1994-07-01

    Insulin-receptor substrate 1 (IRS-1) is a principal substrate of the receptor tyrosine kinase for insulin and insulin-like growth factor 1, and a substrate for a tyrosine kinase activated by interleukin 4. IRS-1 undergoes multisite tyrosine phosphorylation and mediates downstream signals by 'docking' various proteins that contain Src homology 2 domains. IRS-1 appears to be a unique molecule; however, 4PS, a protein found mainly in hemopoietic cells, may represent another member of this family.

  15. Use of the 'Precessions' process for prepolishing and correcting 2D & 2(1/2)D form.

    PubMed

    Walker, David D; Freeman, Richard; Morton, Roger; McCavana, Gerry; Beaucamp, Anthony

    2006-11-27

    The Precessions process polishes complex surfaces from the ground state preserving the ground-in form, and subsequently rectifies measured form errors. Our first paper introduced the technology and focused on the novel tooling. In this paper we describe the unique CNC machine tools and how they operate in polishing and correcting form. Experimental results demonstrate both the '2D' and '2(1/2)D' form-correction modes, as applied to aspheres with rotationally-symmetric target-form.

  16. 2D IR photon echo study of the anharmonic coupling in the OCN region of phenyl cyanate

    PubMed Central

    Tucker, Matthew J.; Kim, Yung Sam; Hochstrasser, Robin M.

    2009-01-01

    The vibrations in the OCN stretching region of phenyl cyanate are examined by two-dimensional infrared spectroscopy. In water and THF, these spectra display three diagonal peaks having cross peaks characteristic of anharmonically coupled transitions. The pattern of the spectra is reproduced by coupling of two overtones with the OCN fundamental. PMID:20160952

  17. Separation of experimental 2D IR frequency-frequency correlation functions into structural and reorientation-induced contributions

    NASA Astrophysics Data System (ADS)

    Kramer, Patrick L.; Nishida, Jun; Fayer, Michael D.

    2015-09-01

    A vibrational transition frequency can couple to its environment through a directional vector interaction. In such cases, reorientation of the vibrational transition dipole (molecular orientational relaxation) and its frequency fluctuations can be strongly coupled. It was recently shown [Kramer et al., J. Chem. Phys. 142, 184505 (2015)] that differing frequency-frequency correlation function (FFCF) decays, due to reorientation-induced spectral diffusion (RISD), are observed with different two-dimensional infrared polarization configurations when such strong coupling is present. The FFC functional forms were derived for the situation in which all spectral diffusion is due to reorientational motion. We extend the previous theory to include vibrational frequency evolution (spectral diffusion) caused by structural fluctuations of the medium. Model systems with diffusive reorientation and several regimes of structural spectral diffusion rates are analyzed for first order Stark effect interactions. Additionally, the transition dipole reorientational motion in complex environments is frequently not completely diffusive. Several periods of restricted angular motion (wobbling-in-a-cone) may precede the final diffusive orientational randomization. The polarization-weighted FFCF decays are presented in this case of restricted transition dipole wobbling. With these extensions to the polarization-dependent FFCF expressions, the structural spectral diffusion dynamics of methanol in the room temperature ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate can be separated quantitatively from RISD using the experimental center line slope data. In addition, prior results on the spectral diffusion of water, methanol, and ethanol in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide are re-examined to elucidate the influence of reorientation on the data, which were interpreted in terms of structural fluctuations.

  18. Wavelet characterization of 2D turbulence and intermittency in magnetized electron plasmas

    NASA Astrophysics Data System (ADS)

    Romé, M.; Chen, S.; Maero, G.

    2016-06-01

    A study of the free relaxation of turbulence in a two-dimensional (2D) flow is presented, with a focus on the role of the initial vorticity conditions. Exploiting a well-known analogy with 2D inviscid incompressible fluids, the system investigated here is a magnetized pure electron plasma. The dynamics of this system are simulated by means of a 2D particle-in-cell code, starting from different spiral density (vorticity) distributions. A wavelet multiresolution analysis is adopted, which allows the coherent and incoherent parts of the flow to be separated. Comparison of the turbulent evolution in the different cases is based on the investigation of the time evolution of statistical properties, including the probability distribution functions and structure functions of the vorticity increments. It is also based on an analysis of the enstrophy evolution and its spectrum for the two components. In particular, while the statistical features assess the degree of flow intermittency, spectral analysis allows us not only to estimate the time required to reach a state of fully developed turbulence, but also estimate its dependence on the thickness of the initial spiral density distribution, accurately tracking the dynamics of both the coherent structures and the turbulent background. The results are compared with those relevant to annular initial vorticity distributions (Chen et al 2015 J. Plasma Phys. 81 495810511).

  19. CoPc 2D and 1D Arrangement on a Ferromagnetic Surface.

    PubMed

    Annese, Emilia; ViolBarbosa, Carlos E; Rossi, Giorgio; Fujii, Jun

    2016-05-31

    We investigated the growth and electronic properties of Co-phthalocyanine (CoPc) molecule deposited on iron film with different structures (pseudomorph-fcc and bcc) and on iron nanowires by scanning tunnelling microscopy and X-ray absorption spectroscopy (XAS). CoPc molecules self-assemble in a two-dimensional (2D) arrangement with the molecular plane parallel to the iron surfaces, and the local order is lost after the first layer. The molecule-ferromagnet interaction causes the broadening of Co and N unoccupied molecular states as well as different electronic distribution of N states as a function of the atomic structure of iron surface. The ferromagnetic coupling between the molecule and the iron film is dominated by the electronic interaction between Co and the first Fe layer. CoPc 2D arrangement turns into 1D by using as a template the iron nanowire grown on a facet surface of oxidized Cu(332) surface. CoPc molecules interact weakly with the iron nanowires manifesting a substantial Co 3dz spectral feature in XAS spectrum and the possibility of a magnetic interaction between Co moment and iron nanowires. Both CoPc 2D and 1D arrangements can open up new interesting scenarios to tune the magnetic properties of hybrid interfaces involving metallorganic molecules. PMID:27191039

  20. Dynamic UltraFast 2D EXchange SpectroscopY (UF-EXSY) of hyperpolarized substrates

    PubMed Central

    Swisher, Christine Leon; Koelsch, Bertram; Sukumar, Subramianam; Sriram, Renuka; Santos, Romelyn Delos; Wang, Zhen Jane; Kurhanewicz, John; Vigneron, Daniel; Larson, Peder

    2015-01-01

    In this work, we present a new ultrafast method for acquiring dynamic 2D EXchange SpectroscopY (EXSY) within a single acquisition. This technique reconstructs two-dimensional EXSY spectra from one-dimensional spectra based on the phase accrual during echo times. The Ultrafast-EXSY acquisition overcomes long acquisition times typically needed to acquire 2D NMR data by utilizing sparsity and phase dependence to dramatically undersample in the indirect time dimension. This allows for the acquisition of the 2D spectrum within a single shot. We have validated this method in simulations and hyperpolarized enzyme assay experiments separating the dehydration of pyruvate and lactate-to-pyruvate conversion. In a renal cell carcinoma cell (RCC) line, bidirectional exchange was observed. This new technique revealed decreased conversion of lactate-to-pyruvate with high expression of monocarboxylate transporter 4 (MCT4), known to correlate with aggressive cancer phenotypes. We also showed feasibility of this technique in vivo in a RCC model where bidirectional exchange was observed for pyruvate–lactate, pyruvate–alanine, and pyruvate–hydrate and were resolved in time. Broadly, the technique is well suited to investigate the dynamics of multiple exchange pathways and applicable to hyperpolarized substrates where chemical exchange has shown great promise across a range of disciplines. PMID:26117655

  1. Dynamic UltraFast 2D EXchange SpectroscopY (UF-EXSY) of hyperpolarized substrates

    NASA Astrophysics Data System (ADS)

    Leon Swisher, Christine; Koelsch, Bertram; Sukumar, Subramianam; Sriram, Renuka; Santos, Romelyn Delos; Wang, Zhen Jane; Kurhanewicz, John; Vigneron, Daniel; Larson, Peder

    2015-08-01

    In this work, we present a new ultrafast method for acquiring dynamic 2D EXchange SpectroscopY (EXSY) within a single acquisition. This technique reconstructs two-dimensional EXSY spectra from one-dimensional spectra based on the phase accrual during echo times. The Ultrafast-EXSY acquisition overcomes long acquisition times typically needed to acquire 2D NMR data by utilizing sparsity and phase dependence to dramatically undersample in the indirect time dimension. This allows for the acquisition of the 2D spectrum within a single shot. We have validated this method in simulations and hyperpolarized enzyme assay experiments separating the dehydration of pyruvate and lactate-to-pyruvate conversion. In a renal cell carcinoma cell (RCC) line, bidirectional exchange was observed. This new technique revealed decreased conversion of lactate-to-pyruvate with high expression of monocarboxylate transporter 4 (MCT4), known to correlate with aggressive cancer phenotypes. We also showed feasibility of this technique in vivo in a RCC model where bidirectional exchange was observed for pyruvate-lactate, pyruvate-alanine, and pyruvate-hydrate and were resolved in time. Broadly, the technique is well suited to investigate the dynamics of multiple exchange pathways and applicable to hyperpolarized substrates where chemical exchange has shown great promise across a range of disciplines.

  2. Compact mid-IR sources east of Galactic Center source IRS5

    NASA Astrophysics Data System (ADS)

    Perger, M.; Moultaka, J.; Eckart, A.; Viehmann, T.; Schödel, R.; Muzic, K.

    2008-01-01

    Aims:Mid-infrared observations of the Galactic Center show among the extended mini-spiral a number of compact sources. Their nature is of interest because they represent an interaction of luminous stars with the mini-spiral material or mass losing sources that are enshrouded in dust and gas shells. Characterizing their nature is necessary to obtain a complete picture of the different stellar populations and the star formation history of the cental stellar cluster in general. Prominent compact MIR sources in the Galactic Center are either clearly offset from the mini-spiral (e.g. the M2 super-giant IRS 7 and the bright dust enshrouded IRS 3) or have been identified earlier with bright bow shock sources (e.g. IRS 21, 1W, 10W and IRS 5). There are, however, four less prominent compact sources east of IRS 5, the natures of which were unclear until now. Methods: We present near-infrared K-band long slit spectroscopy of the four sources east of IRS 5 obtained with the ISAAC spectrograph at the ESO VLT in July 2005. We interpret the data in combination with high angular resolution NIR and MIR images obtained with ISAAC and NACO at the ESO VLT. Results: The K'-band images and proper motions show that the sources are multiple. For all but one source we find dominant contributions from late type stars with best overall fits to template stars with temperatures below 5000 K. Conclusions: The brightest sources contained in IRS 5NE, 5E and 5S may be asymptotic giant branch stars and a part of the MIR excess may be due to dust shells produced by the individual sources. However, in all cases an interaction with the mini-spiral cannot be excluded and their broad band infrared SEDs indicate that they could be lower luminosity counterparts of the identified bow shock sources. In fact, IRS 5SE is associated with a faint bow shock and its spectrum shows contributions from a hotter early type star which supports such a classification.

  3. Olivine Composition of the Mars Trojan 5261 Eureka: Spitzer IRS Data

    NASA Technical Reports Server (NTRS)

    Lim, L. F.; Burt, B. J.; Emery, J. P.; Mueller, M.; Rivkin, A. S.; Trilling, D.

    2011-01-01

    The largest Mars trojan, 5261 Eureka, is one of two prototype "Sa" asteroids in the Bus-Demeo taxonomy. Analysis of its visible/near-IR spectrum led to the conclusion that it might represent either an angritic analog or an olivine-rich composition such as an R chondrite. Spitzer IRS data (5-30 micrometers) have enabled us to resolve this ambiguity. The thermal-IR spectrum exhibits strong olivine reststrahlen features consistent with a composition of approximately equals Fo60-70. Laboratory spectra of R chondrites, brachinites, and chassignites are dominated by similar features.

  4. Process to generate a synthetic diagnostic for microwave imaging reflectometry with the full-wave code FWR2D.

    PubMed

    Ren, X; Domier, C W; Kramer, G; Luhmann, N C; Muscatello, C M; Shi, L; Tobias, B J; Valeo, E

    2014-11-01

    A synthetic microwave imaging reflectometer (MIR) diagnostic employing the full-wave reflectometer code (FWR2D) has been developed and is currently being used to guide the design of real systems, such as the one recently installed on DIII-D. The FWR2D code utilizes real plasma profiles as input, and it is combined with optical simulation tools for synthetic diagnostic signal generation. A detailed discussion of FWR2D and the process to generate the synthetic signal are presented in this paper. The synthetic signal is also compared to a prescribed density fluctuation spectrum to quantify the imaging quality. An example is presented with H-mode-like plasma profiles derived from a DIII-D discharge, where the MIR focal is located in the pedestal region. It is shown that MIR is suitable for diagnosing fluctuations with poloidal wavenumber up to 2.0 cm(-1) and fluctuation amplitudes less than 5%.

  5. Is 2-D turbulence relevant in the atmosphere?

    NASA Astrophysics Data System (ADS)

    Lovejoy, Shaun; Schertzer, Daniel

    2010-05-01

    argue that now exactly such a reinterpretation of the aircraft data has been found (Lovejoy et al., 2009b). We argue that the debate has now been decisively resolved in favour of the SP approaches so that neither 2-D isotropic nor 3D isotropic turbulence - are relevant in the atmosphere. References: J.G. Charney, Geostrophic Turbulence, J. Atmos. Sci 28(1971), p. 1087. J. Cho and E. Lindborg, Horizontal velocity structure functions in the upper troposphere and lower stratosphere i: Observations, J. Geophys. Res. 106(2001), pp. 10223-10232. E. Dewan, Saturated-cascade similtude theory of gravity wave sepctra, J. Geophys. Res. 102(1997), pp. 29799-29817. R. Fjortoft, On the changes in the spectral distribution of kinetic energy in two dimensional, nondivergent flow, Tellus 7(1953), pp. 168-176. D. Fritts, T. Tsuda, T. Sato, S. Fukao and S. Kato, Observational evidence of a saturated gravity wave spectrum in the troposphere and lower stratosphere, Journal of the Atmospheric Sciences 45(1988), p. 1741. K.S. Gage and G.D. Nastrom, Theoretical Interpretation of atmospheric wavenumber spectra of wind and temperature observed by commercial aircraft during GASP, J. of the Atmos. Sci. 43(1986), pp. 729-740. C.S. Gardner, C.A. Hostetler and S.J. Franke, Gravity Wave models for the horizontal wave number spectra of atmospheric velocity and density flucutations, J. Geophys. Res. 98(1993), pp. 1035-1049. C.A. Hostetler and C.S. Gardner, Observations of horizontal and vertical wave number spectra of gravity wave motions in the stratosphere and mesosphere ove rthe mid-Pacific, J. Geophys. Res. 99(1994), pp. 1283-1302. A.N. Kolmogorov, Local structure of turbulence in an incompressible liquid for very large Reynolds numbers. (English translation: Proc. Roy. Soc. A434, 9-17, 1991), Proc. Acad. Sci. URSS., Geochem. Sect. 30(1941), pp. 299-303. R.H. Kraichnan, Inertial ranges in two-dimensional turbulence, Physics of Fluids 10(1967), pp. 1417-1423. A. Lazarev, D. Schertzer, S. Lovejoy and

  6. 2D nanostructures for water purification: graphene and beyond.

    PubMed

    Dervin, Saoirse; Dionysiou, Dionysios D; Pillai, Suresh C

    2016-08-18

    Owing to their atomically thin structure, large surface area and mechanical strength, 2D nanoporous materials are considered to be suitable alternatives for existing desalination and water purification membrane materials. Recent progress in the development of nanoporous graphene based materials has generated enormous potential for water purification technologies. Progress in the development of nanoporous graphene and graphene oxide (GO) membranes, the mechanism of graphene molecular sieve action, structural design, hydrophilic nature, mechanical strength and antifouling properties and the principal challenges associated with nanopore generation are discussed in detail. Subsequently, the recent applications and performance of newly developed 2D materials such as 2D boron nitride (BN) nanosheets, graphyne, molybdenum disulfide (MoS2), tungsten chalcogenides (WS2) and titanium carbide (Ti3C2Tx) are highlighted. In addition, the challenges affecting 2D nanostructures for water purification are highlighted and their applications in the water purification industry are discussed. Though only a few 2D materials have been explored so far for water treatment applications, this emerging field of research is set to attract a great deal of attention in the near future.

  7. Sparse radar imaging using 2D compressed sensing

    NASA Astrophysics Data System (ADS)

    Hou, Qingkai; Liu, Yang; Chen, Zengping; Su, Shaoying

    2014-10-01

    Radar imaging is an ill-posed linear inverse problem and compressed sensing (CS) has been proved to have tremendous potential in this field. This paper surveys the theory of radar imaging and a conclusion is drawn that the processing of ISAR imaging can be denoted mathematically as a problem of 2D sparse decomposition. Based on CS, we propose a novel measuring strategy for ISAR imaging radar and utilize random sub-sampling in both range and azimuth dimensions, which will reduce the amount of sampling data tremendously. In order to handle 2D reconstructing problem, the ordinary solution is converting the 2D problem into 1D by Kronecker product, which will increase the size of dictionary and computational cost sharply. In this paper, we introduce the 2D-SL0 algorithm into the reconstruction of imaging. It is proved that 2D-SL0 can achieve equivalent result as other 1D reconstructing methods, but the computational complexity and memory usage is reduced significantly. Moreover, we will state the results of simulating experiments and prove the effectiveness and feasibility of our method.

  8. Ultrafast 2D NMR: an emerging tool in analytical spectroscopy.

    PubMed

    Giraudeau, Patrick; Frydman, Lucio

    2014-01-01

    Two-dimensional nuclear magnetic resonance (2D NMR) spectroscopy is widely used in chemical and biochemical analyses. Multidimensional NMR is also witnessing increased use in quantitative and metabolic screening applications. Conventional 2D NMR experiments, however, are affected by inherently long acquisition durations, arising from their need to sample the frequencies involved along their indirect domains in an incremented, scan-by-scan nature. A decade ago, a so-called ultrafast (UF) approach was proposed, capable of delivering arbitrary 2D NMR spectra involving any kind of homo- or heteronuclear correlation, in a single scan. During the intervening years, the performance of this subsecond 2D NMR methodology has been greatly improved, and UF 2D NMR is rapidly becoming a powerful analytical tool experiencing an expanded scope of applications. This review summarizes the principles and main developments that have contributed to the success of this approach and focuses on applications that have been recently demonstrated in various areas of analytical chemistry--from the real-time monitoring of chemical and biochemical processes, to extensions in hyphenated techniques and in quantitative applications. PMID:25014342

  9. 2D nanostructures for water purification: graphene and beyond.

    PubMed

    Dervin, Saoirse; Dionysiou, Dionysios D; Pillai, Suresh C

    2016-08-18

    Owing to their atomically thin structure, large surface area and mechanical strength, 2D nanoporous materials are considered to be suitable alternatives for existing desalination and water purification membrane materials. Recent progress in the development of nanoporous graphene based materials has generated enormous potential for water purification technologies. Progress in the development of nanoporous graphene and graphene oxide (GO) membranes, the mechanism of graphene molecular sieve action, structural design, hydrophilic nature, mechanical strength and antifouling properties and the principal challenges associated with nanopore generation are discussed in detail. Subsequently, the recent applications and performance of newly developed 2D materials such as 2D boron nitride (BN) nanosheets, graphyne, molybdenum disulfide (MoS2), tungsten chalcogenides (WS2) and titanium carbide (Ti3C2Tx) are highlighted. In addition, the challenges affecting 2D nanostructures for water purification are highlighted and their applications in the water purification industry are discussed. Though only a few 2D materials have been explored so far for water treatment applications, this emerging field of research is set to attract a great deal of attention in the near future. PMID:27506268

  10. Graphene based 2D-materials for supercapacitors

    NASA Astrophysics Data System (ADS)

    Palaniselvam, Thangavelu; Baek, Jong-Beom

    2015-09-01

    Ever-increasing energy demands and the depletion of fossil fuels are compelling humanity toward the development of suitable electrochemical energy conversion and storage devices to attain a more sustainable society with adequate renewable energy and zero environmental pollution. In this regard, supercapacitors are being contemplated as potential energy storage devices to afford cleaner, environmentally friendly energy. Recently, a great deal of attention has been paid to two-dimensional (2D) nanomaterials, including 2D graphene and its inorganic analogues (transition metal double layer hydroxides, chalcogenides, etc), as potential electrodes for the development of supercapacitors with high electrochemical performance. This review provides an overview of the recent progress in using these graphene-based 2D materials as potential electrodes for supercapacitors. In addition, future research trends including notable challenges and opportunities are also discussed.

  11. Perception-based reversible watermarking for 2D vector maps

    NASA Astrophysics Data System (ADS)

    Men, Chaoguang; Cao, Liujuan; Li, Xiang

    2010-07-01

    This paper presents an effective and reversible watermarking approach for digital copyright protection of 2D-vector maps. To ensure that the embedded watermark is insensitive for human perception, we only select the noise non-sensitive regions for watermark embedding by estimating vertex density within each polyline. To ensure the exact recovery of original 2D-vector map after watermark extraction, we introduce a new reversible watermarking scheme based on reversible high-frequency wavelet coefficients modification. Within the former-selected non-sensitive regions, our watermarking operates on the lower-order vertex coordinate decimals with integer wavelet transform. Such operation further reduces the visual distortion caused by watermark embedding. We have validated the effectiveness of our scheme on our real-world city river/building 2D-vector maps. We give extensive experimental comparisons with state-of-the-art methods, including embedding capability, invisibility, and robustness over watermark attacking.

  12. Secretory pathways generating immunosuppressive NKG2D ligands

    PubMed Central

    Baragaño Raneros, Aroa; Suarez-Álvarez, Beatriz; López-Larrea, Carlos

    2014-01-01

    Natural Killer Group 2 member D (NKG2D) activating receptor, present on the surface of various immune cells, plays an important role in activating the anticancer immune response by their interaction with stress-inducible NKG2D ligands (NKG2DL) on transformed cells. However, cancer cells have developed numerous mechanisms to evade the immune system via the downregulation of NKG2DL from the cell surface, including the release of NKG2DL from the cell surface in a soluble form. Here, we review the mechanisms involved in the production of soluble NKG2DL (sNKG2DL) and the potential therapeutic strategies aiming to block the release of these immunosuppressive ligands. Therapeutically enabling the NKG2D-NKG2DL interaction would promote immunorecognition of malignant cells, thus abrogating disease progression. PMID:25050215

  13. 2D bifurcations and Newtonian properties of memristive Chua's circuits

    NASA Astrophysics Data System (ADS)

    Marszalek, W.; Podhaisky, H.

    2016-01-01

    Two interesting properties of Chua's circuits are presented. First, two-parameter bifurcation diagrams of Chua's oscillatory circuits with memristors are presented. To obtain various 2D bifurcation images a substantial numerical effort, possibly with parallel computations, is needed. The numerical algorithm is described first and its numerical code for 2D bifurcation image creation is available for free downloading. Several color 2D images and the corresponding 1D greyscale bifurcation diagrams are included. Secondly, Chua's circuits are linked to Newton's law φ ''= F(t,φ,φ')/m with φ=\\text{flux} , constant m > 0, and the force term F(t,φ,φ') containing memory terms. Finally, the jounce scalar equations for Chua's circuits are also discussed.

  14. Focusing surface wave imaging with flexible 2D array

    NASA Astrophysics Data System (ADS)

    Zhou, Shiyuan; Fu, Junqiang; Li, Zhe; Xu, Chunguang; Xiao, Dingguo; Wang, Shaohan

    2016-04-01

    Curved surface is widely exist in key parts of energy and power equipment, such as, turbine blade cylinder block and so on. Cycling loading and harsh working condition of enable fatigue cracks appear on the surface. The crack should be found in time to avoid catastrophic damage to the equipment. A flexible 2D array transducer was developed. 2D Phased Array focusing method (2DPA), Mode-Spatial Double Phased focusing method (MSDPF) and the imaging method using the flexible 2D array probe are studied. Experiments using these focusing and imaging method are carried out. Surface crack image is obtained with both 2DPA and MSDPF focusing method. It have been proved that MSDPF can be more adaptable for curved surface and more calculate efficient than 2DPA.

  15. Radiative heat transfer in 2D Dirac materials.

    PubMed

    Rodriguez-López, Pablo; Tse, Wang-Kong; Dalvit, Diego A R

    2015-06-01

    We compute the radiative heat transfer between two sheets of 2D Dirac materials, including topological Chern insulators and graphene, within the framework of the local approximation for the optical response of these materials. In this approximation, which neglects spatial dispersion, we derive both numerically and analytically the short-distance asymptotic of the near-field heat transfer in these systems, and show that it scales as the inverse of the distance between the two sheets. Finally, we discuss the limitations to the validity of this scaling law imposed by spatial dispersion in 2D Dirac materials. PMID:25965703

  16. Quantum process tomography by 2D fluorescence spectroscopy

    SciTech Connect

    Pachón, Leonardo A.; Marcus, Andrew H.; Aspuru-Guzik, Alán

    2015-06-07

    Reconstruction of the dynamics (quantum process tomography) of the single-exciton manifold in energy transfer systems is proposed here on the basis of two-dimensional fluorescence spectroscopy (2D-FS) with phase-modulation. The quantum-process-tomography protocol introduced here benefits from, e.g., the sensitivity enhancement ascribed to 2D-FS. Although the isotropically averaged spectroscopic signals depend on the quantum yield parameter Γ of the doubly excited-exciton manifold, it is shown that the reconstruction of the dynamics is insensitive to this parameter. Applications to foundational and applied problems, as well as further extensions, are discussed.

  17. On 2D bisection method for double eigenvalue problems

    SciTech Connect

    Ji, X.

    1996-06-01

    The two-dimensional bisection method presented in (SIAM J. Matrix Anal. Appl. 13(4), 1085 (1992)) is efficient for solving a class of double eigenvalue problems. This paper further extends the 2D bisection method of full matrix cases and analyses its stability. As in a single parameter case, the 2D bisection method is very stable for the tridiagonal matrix triples satisfying the symmetric-definite condition. Since the double eigenvalue problems arise from two-parameter boundary value problems, an estimate of the discretization error in eigenpairs is also given. Some numerical examples are included. 42 refs., 1 tab.

  18. Design of the LRP airfoil series using 2D CFD

    NASA Astrophysics Data System (ADS)

    Zahle, Frederik; Bak, Christian; Sørensen, Niels N.; Vronsky, Tomas; Gaudern, Nicholas

    2014-06-01

    This paper describes the design and wind tunnel testing of a high-Reynolds number, high lift airfoil series designed for wind turbines. The airfoils were designed using direct gradient- based numerical multi-point optimization based on a Bezier parameterization of the shape, coupled to the 2D Navier-Stokes flow solver EllipSys2D. The resulting airfoils, the LRP2-30 and LRP2-36, achieve both higher operational lift coefficients and higher lift to drag ratios compared to the equivalent FFA-W3 airfoils.

  19. Laboratory Experiments On Continually Forced 2d Turbulence

    NASA Astrophysics Data System (ADS)

    Wells, M. G.; Clercx, H. J. H.; Van Heijst, G. J. F.

    There has been much recent interest in the advection of tracers by 2D turbulence in geophysical flows. While there is a large body of literature on decaying 2D turbulence or forced 2D turbulence in unbounded domains, there have been very few studies of forced turbulence in bounded domains. In this study we present new experimental results from a continuously forced quasi 2D turbulent field. The experiments are performed in a square Perspex tank filled with water. The flow is made quasi 2D by a steady background rotation. The rotation rate of the tank has a small (<8 %) sinusoidal perturbation which leads to the periodic formation of eddies in the corners of the tank. When the oscillation period of the perturbation is greater than an eddy roll-up time-scale, dipole structures are observed to form. The dipoles can migrate away from the walls, and the interior of the tank is continually filled with vortexs. From experimental visualizations the length scale of the vortexs appears to be largely controlled by the initial formation mechanism and large scale structures are not observed to form at large times. Thus the experiments provide a simple way of cre- ating a continuously forced 2D turbulent field. The resulting structures are in contrast with most previous laboratory experiments on 2D turbulence which have investigated decaying turbulence and have observed the formations of large scale structure. In these experiments, decaying turbulence had been produced by a variety of methods such as the decaying turbulence in the wake of a comb of rods (Massen et al 1999), organiza- tion of vortices in thin conducting liquids (Cardoso et al 1994) or in rotating systems where there are sudden changes in angular rotation rate (Konijnenberg et al 1998). Results of dye visualizations, particle tracking experiments and a direct numerical simulation will be presented and discussed in terms of their oceanographic application. Bibliography Cardoso,O. Marteau, D. &Tabeling, P

  20. EM 2dV1.0.F

    2012-01-05

    Code is for a layered electric medium with 2d structure. Includes air-earth interface at node z=2.. The electric ex and ez fields are calculated on edges of elemental grid and magnetic field hy is calculated on the face of the elemental grid. The code allows for a layered earth with 2d structures. Solutions of coupled first order Maxwell's equations are solved in the two dimensional environment using a finite- difference scheme on a staggered spationamore » and temporal grid.« less

  1. Self-dual strings and 2D SYM

    NASA Astrophysics Data System (ADS)

    Hosomichi, Kazuo; Lee, Sungjay

    2015-01-01

    We study the system of M2-branes suspended between parallel M5-branes using ABJM model with a natural half-BPS boundary condition. For small separation between M5-branes, the worldvolume theory is shown to reduce to a 2D super Yang-Mills theory with some similarity to q-deformed Yang-Mills theory. The gauge coupling is related to the position of the branes in an interesting manner. The theory is considerably different from the 2D theory proposed for multiple "M-strings". We make a detailed comparison of elliptic genus of the two descriptions and find only a partial agreement.

  2. Finite temperature corrections in 2d integrable models

    NASA Astrophysics Data System (ADS)

    Caselle, M.; Hasenbusch, M.

    2002-09-01

    We study the finite size corrections for the magnetization and the internal energy of the 2d Ising model in a magnetic field by using transfer matrix techniques. We compare these corrections with the functional form recently proposed by Delfino and LeClair-Mussardo for the finite temperature behaviour of one-point functions in integrable 2d quantum field theories. We find a perfect agreement between theoretical expectations and numerical results. Assuming the proposed functional form as an input in our analysis we obtain a relevant improvement in the precision of the continuum limit estimates of both quantities.

  3. 2dF grows up: Echidna for the AAT

    NASA Astrophysics Data System (ADS)

    McGrath, Andrew; Barden, Sam; Miziarski, Stan; Rambold, William; Smith, Greg

    2008-07-01

    We present the concept design of a new fibre positioner and spectrograph system for the Anglo-Australian Telescope, as a proposed enhancement to the Anglo-Australian Observatory's well-known 2dF facility. A four-fold multiplex enhancement is accomplished by replacing the 400-fibre 2dF fibre positioning robot with a 1600-fibre Echidna unit, feeding three clones of the AAOmega optical spectrograph. Such a facility has the capability of a redshift 1 survey of a large fraction of the southern sky, collecting five to ten thousand spectra per night for a million-galaxy survey.

  4. Radiative heat transfer in 2D Dirac materials

    DOE PAGES

    Rodriguez-López, Pablo; Tse, Wang -Kong; Dalvit, Diego A. R.

    2015-05-12

    We compute the radiative heat transfer between two sheets of 2D Dirac materials, including topological Chern insulators and graphene, within the framework of the local approximation for the optical response of these materials. In this approximation, which neglects spatial dispersion, we derive both numerically and analytically the short-distance asymptotic of the near-field heat transfer in these systems, and show that it scales as the inverse of the distance between the two sheets. In conclusion, we discuss the limitations to the validity of this scaling law imposed by spatial dispersion in 2D Dirac materials.

  5. Nomenclature for human CYP2D6 alleles.

    PubMed

    Daly, A K; Brockmöller, J; Broly, F; Eichelbaum, M; Evans, W E; Gonzalez, F J; Huang, J D; Idle, J R; Ingelman-Sundberg, M; Ishizaki, T; Jacqz-Aigrain, E; Meyer, U A; Nebert, D W; Steen, V M; Wolf, C R; Zanger, U M

    1996-06-01

    To standardize CYP2D6 allele nomenclature, and to conform with international human gene nomenclature guidelines, an alternative to the current arbitrary system is described. Based on recommendations for human genome nomenclature, we propose that alleles be designated by CYP2D6 followed by an asterisk and a combination of roman letters and arabic numerals distinct for each allele with the number specifying the key mutation and, where appropriate, a letter specifying additional mutations. Criteria for classification as a separate allele and protein nomenclature are also presented. PMID:8807658

  6. Spreading dynamics of 2D dipolar Langmuir monolayer phases.

    PubMed

    Heinig, P; Wurlitzer, S; Fischer, Th M

    2004-07-01

    We study the spreading of a liquid 2D dipolar droplet in a Langmuir monolayer. Interfacial tensions (line tensions) and microscopic contact angles depend on the scale on which they are probed and obey a scaling law. Assuming rapid equilibration of the microscopic contact angle and ideal slippage of the 2D solid/liquid and solid/gas boundary, the driving force of spreading is merely expressed by the shape-dependent long-range interaction integrals. We obtain good agreement between experiment and numerical simulations using this theory. PMID:15278693

  7. Evaluation of 2D ceramic matrix composites in aeroconvective environments

    NASA Technical Reports Server (NTRS)

    Riccitiello, Salvatore R.; Love, Wendell L.; Balter-Peterson, Aliza

    1992-01-01

    An evaluation is conducted of a novel ceramic-matrix composite (CMC) material system for use in the aeroconvective-heating environments encountered by the nose caps and wing leading edges of such aerospace vehicles as the Space Shuttle, during orbit-insertion and reentry from LEO. These CMCs are composed of an SiC matrix that is reinforced with Nicalon, Nextel, or carbon refractory fibers in a 2D architecture. The test program conducted for the 2D CMCs gave attention to their subsurface oxidation.

  8. Quantum process tomography by 2D fluorescence spectroscopy

    NASA Astrophysics Data System (ADS)

    Pachón, Leonardo A.; Marcus, Andrew H.; Aspuru-Guzik, Alán

    2015-06-01

    Reconstruction of the dynamics (quantum process tomography) of the single-exciton manifold in energy transfer systems is proposed here on the basis of two-dimensional fluorescence spectroscopy (2D-FS) with phase-modulation. The quantum-process-tomography protocol introduced here benefits from, e.g., the sensitivity enhancement ascribed to 2D-FS. Although the isotropically averaged spectroscopic signals depend on the quantum yield parameter Γ of the doubly excited-exciton manifold, it is shown that the reconstruction of the dynamics is insensitive to this parameter. Applications to foundational and applied problems, as well as further extensions, are discussed.

  9. 2D molybdenum disulphide (2D-MoS2) modified electrodes explored towards the oxygen reduction reaction.

    PubMed

    Rowley-Neale, Samuel J; Fearn, Jamie M; Brownson, Dale A C; Smith, Graham C; Ji, Xiaobo; Banks, Craig E

    2016-08-21

    Two-dimensional molybdenum disulphide nanosheets (2D-MoS2) have proven to be an effective electrocatalyst, with particular attention being focused on their use towards increasing the efficiency of the reactions associated with hydrogen fuel cells. Whilst the majority of research has focused on the Hydrogen Evolution Reaction (HER), herein we explore the use of 2D-MoS2 as a potential electrocatalyst for the much less researched Oxygen Reduction Reaction (ORR). We stray from literature conventions and perform experiments in 0.1 M H2SO4 acidic electrolyte for the first time, evaluating the electrochemical performance of the ORR with 2D-MoS2 electrically wired/immobilised upon several carbon based electrodes (namely; Boron Doped Diamond (BDD), Edge Plane Pyrolytic Graphite (EPPG), Glassy Carbon (GC) and Screen-Printed Electrodes (SPE)) whilst exploring a range of 2D-MoS2 coverages/masses. Consequently, the findings of this study are highly applicable to real world fuel cell applications. We show that significant improvements in ORR activity can be achieved through the careful selection of the underlying/supporting carbon materials that electrically wire the 2D-MoS2 and utilisation of an optimal mass of 2D-MoS2. The ORR onset is observed to be reduced to ca. +0.10 V for EPPG, GC and SPEs at 2D-MoS2 (1524 ng cm(-2) modification), which is far closer to Pt at +0.46 V compared to bare/unmodified EPPG, GC and SPE counterparts. This report is the first to demonstrate such beneficial electrochemical responses in acidic conditions using a 2D-MoS2 based electrocatalyst material on a carbon-based substrate (SPEs in this case). Investigation of the beneficial reaction mechanism reveals the ORR to occur via a 4 electron process in specific conditions; elsewhere a 2 electron process is observed. This work offers valuable insights for those wishing to design, fabricate and/or electrochemically test 2D-nanosheet materials towards the ORR. PMID:27448174

  10. A novel improved method for analysis of 2D diffusion-relaxation data--2D PARAFAC-Laplace decomposition.

    PubMed

    Tønning, Erik; Polders, Daniel; Callaghan, Paul T; Engelsen, Søren B

    2007-09-01

    This paper demonstrates how the multi-linear PARAFAC model can with advantage be used to decompose 2D diffusion-relaxation correlation NMR spectra prior to 2D-Laplace inversion to the T(2)-D domain. The decomposition is advantageous for better interpretation of the complex correlation maps as well as for the quantification of extracted T(2)-D components. To demonstrate the new method seventeen mixtures of wheat flour, starch, gluten, oil and water were prepared and measured with a 300 MHz nuclear magnetic resonance (NMR) spectrometer using a pulsed gradient stimulated echo (PGSTE) pulse sequence followed by a Carr-Purcell-Meiboom-Gill (CPMG) pulse echo train. By varying the gradient strength, 2D diffusion-relaxation data were recorded for each sample. From these double exponentially decaying relaxation data the PARAFAC algorithm extracted two unique diffusion-relaxation components, explaining 99.8% of the variation in the data set. These two components were subsequently transformed to the T(2)-D domain using 2D-inverse Laplace transformation and quantitatively assigned to the oil and water components of the samples. The oil component was one distinct distribution with peak intensity at D=3 x 10(-12) m(2) s(-1) and T(2)=180 ms. The water component consisted of two broad populations of water molecules with diffusion coefficients and relaxation times centered around correlation pairs: D=10(-9) m(2) s(-1), T(2)=10 ms and D=3 x 10(-13) m(2) s(-1), T(2)=13 ms. Small spurious peaks observed in the inverse Laplace transformation of original complex data were effectively filtered by the PARAFAC decomposition and thus considered artefacts from the complex Laplace transformation. The oil-to-water ratio determined by PARAFAC followed by 2D-Laplace inversion was perfectly correlated with known oil-to-water ratio of the samples. The new method of using PARAFAC prior to the 2D-Laplace inversion proved to have superior potential in analysis of diffusion-relaxation spectra, as it

  11. 2D molybdenum disulphide (2D-MoS2) modified electrodes explored towards the oxygen reduction reaction.

    PubMed

    Rowley-Neale, Samuel J; Fearn, Jamie M; Brownson, Dale A C; Smith, Graham C; Ji, Xiaobo; Banks, Craig E

    2016-08-21

    Two-dimensional molybdenum disulphide nanosheets (2D-MoS2) have proven to be an effective electrocatalyst, with particular attention being focused on their use towards increasing the efficiency of the reactions associated with hydrogen fuel cells. Whilst the majority of research has focused on the Hydrogen Evolution Reaction (HER), herein we explore the use of 2D-MoS2 as a potential electrocatalyst for the much less researched Oxygen Reduction Reaction (ORR). We stray from literature conventions and perform experiments in 0.1 M H2SO4 acidic electrolyte for the first time, evaluating the electrochemical performance of the ORR with 2D-MoS2 electrically wired/immobilised upon several carbon based electrodes (namely; Boron Doped Diamond (BDD), Edge Plane Pyrolytic Graphite (EPPG), Glassy Carbon (GC) and Screen-Printed Electrodes (SPE)) whilst exploring a range of 2D-MoS2 coverages/masses. Consequently, the findings of this study are highly applicable to real world fuel cell applications. We show that significant improvements in ORR activity can be achieved through the careful selection of the underlying/supporting carbon materials that electrically wire the 2D-MoS2 and utilisation of an optimal mass of 2D-MoS2. The ORR onset is observed to be reduced to ca. +0.10 V for EPPG, GC and SPEs at 2D-MoS2 (1524 ng cm(-2) modification), which is far closer to Pt at +0.46 V compared to bare/unmodified EPPG, GC and SPE counterparts. This report is the first to demonstrate such beneficial electrochemical responses in acidic conditions using a 2D-MoS2 based electrocatalyst material on a carbon-based substrate (SPEs in this case). Investigation of the beneficial reaction mechanism reveals the ORR to occur via a 4 electron process in specific conditions; elsewhere a 2 electron process is observed. This work offers valuable insights for those wishing to design, fabricate and/or electrochemically test 2D-nanosheet materials towards the ORR.

  12. A novel improved method for analysis of 2D diffusion relaxation data—2D PARAFAC-Laplace decomposition

    NASA Astrophysics Data System (ADS)

    Tønning, Erik; Polders, Daniel; Callaghan, Paul T.; Engelsen, Søren B.

    2007-09-01

    This paper demonstrates how the multi-linear PARAFAC model can with advantage be used to decompose 2D diffusion-relaxation correlation NMR spectra prior to 2D-Laplace inversion to the T2- D domain. The decomposition is advantageous for better interpretation of the complex correlation maps as well as for the quantification of extracted T2- D components. To demonstrate the new method seventeen mixtures of wheat flour, starch, gluten, oil and water were prepared and measured with a 300 MHz nuclear magnetic resonance (NMR) spectrometer using a pulsed gradient stimulated echo (PGSTE) pulse sequence followed by a Carr-Purcell-Meiboom-Gill (CPMG) pulse echo train. By varying the gradient strength, 2D diffusion-relaxation data were recorded for each sample. From these double exponentially decaying relaxation data the PARAFAC algorithm extracted two unique diffusion-relaxation components, explaining 99.8% of the variation in the data set. These two components were subsequently transformed to the T2- D domain using 2D-inverse Laplace transformation and quantitatively assigned to the oil and water components of the samples. The oil component was one distinct distribution with peak intensity at D = 3 × 10 -12 m 2 s -1 and T2 = 180 ms. The water component consisted of two broad populations of water molecules with diffusion coefficients and relaxation times centered around correlation pairs: D = 10 -9 m 2 s -1, T2 = 10 ms and D = 3 × 10 -13 m 2 s -1, T2 = 13 ms. Small spurious peaks observed in the inverse Laplace transformation of original complex data were effectively filtered by the PARAFAC decomposition and thus considered artefacts from the complex Laplace transformation. The oil-to-water ratio determined by PARAFAC followed by 2D-Laplace inversion was perfectly correlated with known oil-to-water ratio of the samples. The new method of using PARAFAC prior to the 2D-Laplace inversion proved to have superior potential in analysis of diffusion-relaxation spectra, as it

  13. Rapid discrimination of cultivated Codonopsis lanceolata in different ages by FT-IR and 2DCOS-IR

    NASA Astrophysics Data System (ADS)

    Zhu, Yun; Xu, Chang-hua; Huang, Jian; Li, Guo-yu; Liu, Xin-Hu; Sun, Su-qin; Wang, Jin-hui

    2014-07-01

    Deodeok (Codonopsis lanceolata) root, a traditional Chinese herbal medicine, has been used to treat lung ailments, rheumatism, menstrual disturbance and bruises with a long history in China and some other Asian countries. In this study, four types of Deodeok with different growth years were discriminated and identified by a Tri-step infrared spectroscopy method (Fourier transform-infrared spectroscopy (conventional FT-IR) coupled with second derivative infrared spectroscopy (SD-IR) and two dimensional correlation infrared spectroscopy(2DCOS-IR) under thermal perturbation. Although only small differences were found in the FT-IR spectra of the samples, the positions and intensities of peaks around 1736, 1634, 1246, 1055, 1033, 818, 779 cm-1 could be considered as the key factors for discriminating them. The differences among them were amplified by their SD-IR spectra. The 2DCOS-IR spectra provided obvious dynamic chemical structure information of Deodeok samples, which present different particular auto peak clusters in the range of 875-1130 cm-1 and 1170-1630 cm-1, respectively. It was demonstrated that the content of triterpene were decreasing when C. lanceolata were growing older, but the relative content of saccharides initially increased and decreased significantly afterwards. It indicated a general trend that the content of polysaccharides accumulated with increasing years. Specifically, the content of polysaccharides accumulated in the root of 2-year-old plant was the lowest, 4-years-old was the highest, and then the content decreased gradually. Furthermore, according to the differences of locations and intensities of auto-peaks in 2D-IR spectra, the integral changes of components were revealed. This study offers a promising method inherent with cost-effective and time-saving to characterize and discriminate the complicated system like Deodeok.

  14. IR imaging simulation and analysis for aeroengine exhaust system based on reverse Monte Carlo method

    NASA Astrophysics Data System (ADS)

    Chen, Shiguo; Chen, Lihai; Mo, Dongla; Shi, Jingcheng

    2014-11-01

    The IR radiation characteristics of aeroengine are the important basis for IR stealth design and anti-stealth detection of aircraft. With the development of IR imaging sensor technology, the importance of aircraft IR stealth increases. An effort is presented to explore target IR radiation imaging simulation based on Reverse Monte Carlo Method (RMCM), which combined with the commercial CFD software. Flow and IR radiation characteristics of an aeroengine exhaust system are investigated, which developing a full size geometry model based on the actual parameters, using a flow-IR integration structured mesh, obtaining the engine performance parameters as the inlet boundary conditions of mixer section, and constructing a numerical simulation model of engine exhaust system of IR radiation characteristics based on RMCM. With the above models, IR radiation characteristics of aeroengine exhaust system is given, and focuses on the typical detecting band of IR spectral radiance imaging at azimuth 20°. The result shows that: (1) in small azimuth angle, the IR radiation is mainly from the center cone of all hot parts; near the azimuth 15°, mixer has the biggest radiation contribution, while center cone, turbine and flame stabilizer equivalent; (2) the main radiation components and space distribution in different spectrum is different, CO2 at 4.18, 4.33 and 4.45 micron absorption and emission obviously, H2O at 3.0 and 5.0 micron absorption and emission obviously.

  15. Discrepant Results in a 2-D Marble Collision

    ERIC Educational Resources Information Center

    Kalajian, Peter

    2013-01-01

    Video analysis of 2-D collisions is an excellent way to investigate conservation of linear momentum. The often-desired experimental design goal is to minimize the momentum loss in order to demonstrate the conservation law. An air table with colliding pucks is an ideal medium for this experiment, but such equipment is beyond the budget of many…

  16. THz devices based on 2D electron systems

    NASA Astrophysics Data System (ADS)

    Xing, Huili Grace; Yan, Rusen; Song, Bo; Encomendero, Jimy; Jena, Debdeep

    2015-05-01

    In two-dimensional electron systems with mobility on the order of 1,000 - 10,000 cm2/Vs, the electron scattering time is about 1 ps. For the THz window of 0.3 - 3 THz, the THz photon energy is in the neighborhood of 1 meV, substantially smaller than the optical phonon energy of solids where these 2D electron systems resides. These properties make the 2D electron systems interesting as a platform to realize THz devices. In this paper, I will review 3 approaches investigated in the past few years in my group toward THz devices. The first approach is the conventional high electron mobility transistor based on GaN toward THz amplifiers. The second approach is to employ the tunable intraband absorption in 2D electron systems to realize THz modulators, where I will use graphene as a model material system. The third approach is to exploit plasma wave in these 2D electron systems that can be coupled with a negative differential conductance element for THz amplifiers/sources/detectors.

  17. ELLIPT2D: A Flexible Finite Element Code Written Python

    SciTech Connect

    Pletzer, A.; Mollis, J.C.

    2001-03-22

    The use of the Python scripting language for scientific applications and in particular to solve partial differential equations is explored. It is shown that Python's rich data structure and object-oriented features can be exploited to write programs that are not only significantly more concise than their counter parts written in Fortran, C or C++, but are also numerically efficient. To illustrate this, a two-dimensional finite element code (ELLIPT2D) has been written. ELLIPT2D provides a flexible and easy-to-use framework for solving a large class of second-order elliptic problems. The program allows for structured or unstructured meshes. All functions defining the elliptic operator are user supplied and so are the boundary conditions, which can be of Dirichlet, Neumann or Robbins type. ELLIPT2D makes extensive use of dictionaries (hash tables) as a way to represent sparse matrices.Other key features of the Python language that have been widely used include: operator over loading, error handling, array slicing, and the Tkinter module for building graphical use interfaces. As an example of the utility of ELLIPT2D, a nonlinear solution of the Grad-Shafranov equation is computed using a Newton iterative scheme. A second application focuses on a solution of the toroidal Laplace equation coupled to a magnetohydrodynamic stability code, a problem arising in the context of magnetic fusion research.

  18. NKG2D ligands mediate immunosurveillance of senescent cells.

    PubMed

    Sagiv, Adi; Burton, Dominick G A; Moshayev, Zhana; Vadai, Ezra; Wensveen, Felix; Ben-Dor, Shifra; Golani, Ofra; Polic, Bojan; Krizhanovsky, Valery

    2016-02-01

    Cellular senescence is a stress response mechanism that limits tumorigenesis and tissue damage. Induction of cellular senescence commonly coincides with an immunogenic phenotype that promotes self-elimination by components of the immune system, thereby facilitating tumor suppression and limiting excess fibrosis during wound repair. The mechanisms by which senescent cells regulate their immune surveillance are not completely understood. Here we show that ligands of an activating Natural Killer (NK) cell receptor (NKG2D), MICA and ULBP2 are consistently up-regulated following induction of replicative senescence, oncogene-induced senescence and DNA damage - induced senescence. MICA and ULBP2 proteins are necessary for efficient NK-mediated cytotoxicity towards senescent fibroblasts. The mechanisms regulating the initial expression of NKG2D ligands in senescent cells are dependent on a DNA damage response, whilst continuous expression of these ligands is regulated by the ERK signaling pathway. In liver fibrosis, the accumulation of senescent activated stellate cells is increased in mice lacking NKG2D receptor leading to increased fibrosis. Overall, our results provide new insights into the mechanisms regulating the expression of immune ligands in senescent cells and reveal the importance of NKG2D receptor-ligand interaction in protecting against liver fibrosis. PMID:26878797

  19. Proteomic Profiling of Macrophages by 2D Electrophoresis

    PubMed Central

    Bouvet, Marion; Turkieh, Annie; Acosta-Martin, Adelina E.; Chwastyniak, Maggy; Beseme, Olivia; Amouyel, Philippe; Pinet, Florence

    2014-01-01

    The goal of the two-dimensional (2D) electrophoresis protocol described here is to show how to analyse the phenotype of human cultured macrophages. The key role of macrophages has been shown in various pathological disorders such as inflammatory, immunological, and infectious diseases. In this protocol, we use primary cultures of human monocyte-derived macrophages that can be differentiated into the M1 (pro-inflammatory) or the M2 (anti-inflammatory) phenotype. This in vitro model is reliable for studying the biological activities of M1 and M2 macrophages and also for a proteomic approach. Proteomic techniques are useful for comparing the phenotype and behaviour of M1 and M2 macrophages during host pathogenicity. 2D gel electrophoresis is a powerful proteomic technique for mapping large numbers of proteins or polypeptides simultaneously. We describe the protocol of 2D electrophoresis using fluorescent dyes, named 2D Differential Gel Electrophoresis (DIGE). The M1 and M2 macrophages proteins are labelled with cyanine dyes before separation by isoelectric focusing, according to their isoelectric point in the first dimension, and their molecular mass, in the second dimension. Separated protein or polypeptidic spots are then used to detect differences in protein or polypeptide expression levels. The proteomic approaches described here allows the investigation of the macrophage protein changes associated with various disorders like host pathogenicity or microbial toxins. PMID:25408153

  20. 2D signature for detection and identification of drugs

    NASA Astrophysics Data System (ADS)

    Trofimov, Vyacheslav A.; Varentsova, Svetlana A.; Shen, Jingling; Zhang, Cunlin; Zhou, Qingli; Shi, Yulei

    2011-06-01

    The method of spectral dynamics analysis (SDA-method) is used for obtaining the2D THz signature of drugs. This signature is used for the detection and identification of drugs with similar Fourier spectra by transmitted THz signal. We discuss the efficiency of SDA method for the identification problem of pure methamphetamine (MA), methylenedioxyamphetamine (MDA), 3, 4-methylenedioxymethamphetamine (MDMA) and Ketamine.

  1. 2-D Imaging of Electron Temperature in Tokamak Plasmas

    SciTech Connect

    T. Munsat; E. Mazzucato; H. Park; C.W. Domier; M. Johnson; N.C. Luhmann Jr.; J. Wang; Z. Xia; I.G.J. Classen; A.J.H. Donne; M.J. van de Pol

    2004-07-08

    By taking advantage of recent developments in millimeter wave imaging technology, an Electron Cyclotron Emission Imaging (ECEI) instrument, capable of simultaneously measuring 128 channels of localized electron temperature over a 2-D map in the poloidal plane, has been developed for the TEXTOR tokamak. Data from the new instrument, detailing the MHD activity associated with a sawtooth crash, is presented.

  2. On the sensitivity of the 2D electromagnetic invisibility cloak

    NASA Astrophysics Data System (ADS)

    Kaproulias, S.; Sigalas, M. M.

    2012-10-01

    A computational study of the sensitivity of the two dimensional (2D) electromagnetic invisibility cloaks is performed with the finite element method. A circular metallic object is covered with the cloak and the effects of absorption, gain and disorder are examined. Also the effect of covering the cloak with a thin dielectric layer is studied.

  3. Rheological Properties of Quasi-2D Fluids in Microgravity

    NASA Technical Reports Server (NTRS)

    Stannarius, Ralf; Trittel, Torsten; Eremin, Alexey; Harth, Kirsten; Clark, Noel; Maclennan, Joseph; Glaser, Matthew; Park, Cheol; Hall, Nancy; Tin, Padetha

    2015-01-01

    In recent years, research on complex fluids and fluids in restricted geometries has attracted much attention in the scientific community. This can be attributed not only to the development of novel materials based on complex fluids but also to a variety of important physical phenomena which have barely been explored. One example is the behavior of membranes and thin fluid films, which can be described by two-dimensional (2D) rheology behavior that is quite different from 3D fluids. In this study, we have investigated the rheological properties of freely suspended films of a thermotropic liquid crystal in microgravity experiments. This model system mimics isotropic and anisotropic quasi 2D fluids [46]. We use inkjet printing technology to dispense small droplets (inclusions) onto the film surface. The motion of these inclusions provides information on the rheological properties of the films and allows the study of a variety of flow instabilities. Flat films have been investigated on a sub-orbital rocket flight and curved films (bubbles) have been studied in the ISS project OASIS. Microgravity is essential when the films are curved in order to avoid sedimentation. The experiments yield the mobility of the droplets in the films as well as the mutual mobility of pairs of particles. Experimental results will be presented for 2D-isotropic (smectic-A) and 2D-nematic (smectic-C) phases.

  4. 2D molybdenum disulphide (2D-MoS2) modified electrodes explored towards the oxygen reduction reaction

    NASA Astrophysics Data System (ADS)

    Rowley-Neale, Samuel J.; Fearn, Jamie M.; Brownson, Dale A. C.; Smith, Graham C.; Ji, Xiaobo; Banks, Craig E.

    2016-08-01

    Two-dimensional molybdenum disulphide nanosheets (2D-MoS2) have proven to be an effective electrocatalyst, with particular attention being focused on their use towards increasing the efficiency of the reactions associated with hydrogen fuel cells. Whilst the majority of research has focused on the Hydrogen Evolution Reaction (HER), herein we explore the use of 2D-MoS2 as a potential electrocatalyst for the much less researched Oxygen Reduction Reaction (ORR). We stray from literature conventions and perform experiments in 0.1 M H2SO4 acidic electrolyte for the first time, evaluating the electrochemical performance of the ORR with 2D-MoS2 electrically wired/immobilised upon several carbon based electrodes (namely; Boron Doped Diamond (BDD), Edge Plane Pyrolytic Graphite (EPPG), Glassy Carbon (GC) and Screen-Printed Electrodes (SPE)) whilst exploring a range of 2D-MoS2 coverages/masses. Consequently, the findings of this study are highly applicable to real world fuel cell applications. We show that significant improvements in ORR activity can be achieved through the careful selection of the underlying/supporting carbon materials that electrically wire the 2D-MoS2 and utilisation of an optimal mass of 2D-MoS2. The ORR onset is observed to be reduced to ca. +0.10 V for EPPG, GC and SPEs at 2D-MoS2 (1524 ng cm-2 modification), which is far closer to Pt at +0.46 V compared to bare/unmodified EPPG, GC and SPE counterparts. This report is the first to demonstrate such beneficial electrochemical responses in acidic conditions using a 2D-MoS2 based electrocatalyst material on a carbon-based substrate (SPEs in this case). Investigation of the beneficial reaction mechanism reveals the ORR to occur via a 4 electron process in specific conditions; elsewhere a 2 electron process is observed. This work offers valuable insights for those wishing to design, fabricate and/or electrochemically test 2D-nanosheet materials towards the ORR.Two-dimensional molybdenum disulphide nanosheets

  5. The NH2D hyperfine structure revealed by astrophysical observations

    NASA Astrophysics Data System (ADS)

    Daniel, F.; Coudert, L. H.; Punanova, A.; Harju, J.; Faure, A.; Roueff, E.; Sipilä, O.; Caselli, P.; Güsten, R.; Pon, A.; Pineda, J. E.

    2016-02-01

    Context. The 111-101 lines of ortho- and para-NH2D (o/p-NH2D) at 86 and 110 GHz, respectively, are commonly observed to provide constraints on the deuterium fractionation in the interstellar medium. In cold regions, the hyperfine structure that is due to the nitrogen (14N) nucleus is resolved. To date, this splitting is the only one that is taken into account in the NH2D column density estimates. Aims: We investigate how including the hyperfine splitting caused by the deuterium (D) nucleus affects the analysis of the rotational lines of NH2D. Methods: We present 30 m IRAM observations of the above mentioned lines and APEX o/p-NH2D observations of the 101-000 lines at 333 GHz. The hyperfine patterns of the observed lines were calculated taking into account the splitting induced by the D nucleus. The analysis then relies on line lists that either neglect or include the splitting induced by the D nucleus. Results: The hyperfine spectra are first analyzed with a line list that only includes the hyperfine splitting that is due to the 14N nucleus. We find inconsistencies between the line widths of the 101-000 and 111-101 lines, the latter being larger by a factor of ~1.6 ± 0.3. Such a large difference is unexpected because the two sets of lines probably originate from the same region. We next employed a newly computed line list for the o/p-NH2D transitions where the hyperfine structure induced by both nitrogen and deuterium nuclei was included. With this new line list, the analysis of the previous spectra leads to compatible line widths. Conclusions: Neglecting the hyperfine structure caused by D leads to overestimating the line widths of the o/p-NH2D lines at 3 mm. The error for a cold molecular core is about 50%. This error propagates directly to the column density estimate. We therefore recommend to take the hyperfine splittings caused by both the 14N and D nuclei into account in any analysis that relies on these lines. Based on observations carried out with the IRAM

  6. Half-metallicity in 2D organometallic honeycomb frameworks

    NASA Astrophysics Data System (ADS)

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-10-01

    Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule—CN—noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology.

  7. Half-metallicity in 2D organometallic honeycomb frameworks.

    PubMed

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-10-26

    Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule-CN-noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology.

  8. Half-metallicity in 2D organometallic honeycomb frameworks.

    PubMed

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-10-26

    Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule-CN-noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology. PMID:27541575

  9. Synthesis, structure and luminescence property of 2D lanthanide complexes with 3-fluorophthalate and oxalate

    SciTech Connect

    Cha, Yu-E; Li, Xia; Song, Shuang

    2012-12-15

    Complexes [Ln{sub 2}(fpht){sub 2}(ox)(H{sub 2}O){sub 4}]{center_dot}H{sub 2}O (Ln=Sm 1, Eu 2, Tb 3 and Dy 4; fpht=3-fluorophthalate and ox=oxalate) have been synthesized and structurally characterized by single crystal X-ray diffraction. The four complexes possess similar 2D framework structures constructed from Ln-fpht double-stranded helices and ox linkages. Complexes 2 and 3 display the characteristic emission {sup 5}D{sub 0}{yields}{sup 7}F{sub J} (J=0-4) transitions of Eu(III) ion and {sup 5}D{sub 4}{yields}{sup 7}F{sub J} (J=6-3) transitions of Tb(III) ion, respectively. The emission decay curves reveal a monoexponential behavior yielding the lifetime values of 0.266{+-}0.002 ms for 2 and 0.733{+-}0.002 ms for 3. The emission spectrum of 1 shows three weak bands corresponding to the characteristic emission {sup 4}G{sub 5/2}{yields}{sup 6}H{sub 5/2}, {sup 4}G{sub 5/2}{yields}{sup 6}H{sub 7/2} and {sup 4}G{sub 5/2}{yields}{sup 6}H{sub 9/2} transitions of Sm(III) ion. The emission spectrum of 4 displays a broad band centered at 438 nm, which comes from the {pi}{sup Low-Asterisk }-{pi} transition of the ligand. - Graphical abstract: Complexes [Ln{sub 2}(fpht){sub 2}(ox)(H{sub 2}O){sub 4}]{center_dot}H{sub 2}O (fpht=3-fluorophthalate, ox=oxalate) possess 2D structures. Sm(III), Eu(III) and Tb(III) complexes show the characteristic fluorescent emission of the Ln(III). Dy(III) complex displays ligand-based luminescent behavior. Highlights: Black-Right-Pointing-Pointer [Ln{sub 2}(fpht){sub 2}(ox)(H{sub 2}O){sub 4}]{center_dot}H{sub 2}O (fpht=3-fluorophthalate; ox=oxalate) show 2D structures. Black-Right-Pointing-Pointer The 2D structures are constructed from Ln-fpht double-stranded helices and ox linkage. Black-Right-Pointing-Pointer The Sm(III), Eu(III) and Tb(III) complexes show the characteristic emission of the Ln(III) ions. Black-Right-Pointing-Pointer Dy(III) complex displays ligand-based luminescent behavior.

  10. Accelerated 2D magnetic resonance spectroscopy of single spins using matrix completion

    PubMed Central

    Scheuer, Jochen; Stark, Alexander; Kost, Matthias; Plenio, Martin B.; Naydenov, Boris; Jelezko, Fedor

    2015-01-01

    Two dimensional nuclear magnetic resonance (NMR) spectroscopy is one of the major tools for analysing the chemical structure of organic molecules and proteins. Despite its power, this technique requires long measurement times, which, particularly in the recently emerging diamond based single molecule NMR, limits its application to stable samples. Here we demonstrate a method which allows to obtain the spectrum by collecting only a small fraction of the experimental data. Our method is based on matrix completion which can recover the full spectral information from randomly sampled data points. We confirm experimentally the applicability of this technique by performing two dimensional electron spin echo envelope modulation (ESEEM) experiments on a two spin system consisting of a single nitrogen vacancy (NV) centre in diamond coupled to a single 13C nuclear spin. The signal to noise ratio of the recovered 2D spectrum is compared to the Fourier transform of randomly subsampled data, where we observe a strong suppression of the noise when the matrix completion algorithm is applied. We show that the peaks in the spectrum can be obtained with only 10% of the total number of the data points. We believe that our results reported here can find an application in all types of two dimensional spectroscopy, as long as the measured matrices have a low rank. PMID:26631593

  11. SiC IR emitter design for thermophotovoltaic generators

    NASA Astrophysics Data System (ADS)

    Fraas, Lewis M.; Ferguson, Luke; McCoy, Larry G.; Pernisz, Udo C.

    1996-02-01

    An improved ceramic spine disc burner/emitter for use in a thermophotovoltaic (TPV) generator is described. A columnar infrared (IR) emitter consisting of a stack of silicon carbide (SiC) spine discs provides for both high conductance for the combustion gases and efficient heat transfer from the hot combustion gases to the emitter. Herein, we describe the design, fabrication, and testing of this SiC burner as well as the characterization of the IR spectrum it emits. We note that when the SiC column is surrounded with fused silica heat shields, these heat shields suppress the emitted power beyond 4 microns. Thus, a TPV generator using GaSb photovoltaic cells covered by simple dielectric filters can convert over 30% of the emitted IR radiation to DC electric power.

  12. Measuring the IR solar corona during the 2017 eclipse

    NASA Astrophysics Data System (ADS)

    Bryans, Paul; Hannigan, James; Philip, Judge; Larson, Brandon; Sewell, Scott; McIntire, Lauren

    2016-05-01

    On 21 August 2017 a total solar eclipse will pass across the continental United States, offering a unique opportunity to conduct scientific research of the solar atmosphere. With the light from the Sun eclipsed, the solar corona becomes visible in a way not possible when swamped by the light from the photosphere. The infrared (IR) spectrum of the corona, in particular, is predicted to contain some of the most magnetically sensitive spectral lines. However, no comprehensive survey of this spectral range has been carried out to date. Here, we describe a Fourier Transform Spectrometer, currently under construction at NCAR, to measure the IR spectrum from 2 to 12 microns. We will discuss the operation of the experiment, which will be deployed along the path of totality in Wyoming, and the scientific results we hope to obtain.

  13. Acoustic levitation as an IR spectroscopy sampling technique

    SciTech Connect

    Cronin, J. T.; Brill, T. B.

    1989-02-01

    Acoustic levitation of liquid droplets (/lt/4 mm diameter), bubbles,and solid particles is described as an unusual sampling techniquefor obtaining the infrared spectrum of samples that might be incompatiblewith conventional sample support methods, and for studies of materialsunder extreme conditions. Excellent FT-IR spectra were recorded ofbubbles of a concentrated aqueous nitrate solution, of mineral oil,and of an aqueous surfactant solution. Polymethacrylic acidpacking foam also produced a high-quality spectrum. Large aqueousdroplets and dense solids gave unsatisfactory spectra. The designof the levitator and various spectroscopic considerations are discussed.

  14. A New Far-IR (THz) and IR Spectrometer for the Study of Astrochemical Ices

    NASA Astrophysics Data System (ADS)

    Allodi, Marco A.; Ioppolo, Sergio; McGuire, Brett A.; Kelley, Matthew J.; Blake, Geoffrey A.

    2013-06-01

    Far-IR (THz) spectroscopy provides a powerful technique capable of identifying solid phase molecules in the interstellar medium (ISM). Thus, laboratory data of ices in the THz region of the electromagnetic spectrum have the potential to support astronomical observations in the identification of complex organic molecules in the solid phase. In addition to providing a spectral fingerprint, THz spectroscopy probes the phonon modes of a solid. As such, the absorptions of ices in the THz region give insights into the structural dynamics of species in the solid phase. This work will describe a new instrument capable of investigating ices in both the THz and Mid-IR. THz light is generated via plasma filamentation and detected via electro-optic sampling. The ability to collect spectra of ices in the Mid-IR using a commercial FTIR spectrometer allows us to compare the ices we create in the lab to the existing body of literature while building up a database of THz spectra of ices to aid in astronomical observations.

  15. Optical/IR from ground

    NASA Technical Reports Server (NTRS)

    Strom, Stephen; Sargent, Wallace L. W.; Wolff, Sidney; Ahearn, Michael F.; Angel, J. Roger; Beckwith, Steven V. W.; Carney, Bruce W.; Conti, Peter S.; Edwards, Suzan; Grasdalen, Gary

    1991-01-01

    Optical/infrared (O/IR) astronomy in the 1990's is reviewed. The following subject areas are included: research environment; science opportunities; technical development of the 1980's and opportunities for the 1990's; and ground-based O/IR astronomy outside the U.S. Recommendations are presented for: (1) large scale programs (Priority 1: a coordinated program for large O/IR telescopes); (2) medium scale programs (Priority 1: a coordinated program for high angular resolution; Priority 2: a new generation of 4-m class telescopes); (3) small scale programs (Priority 1: near-IR and optical all-sky surveys; Priority 2: a National Astrometric Facility); and (4) infrastructure issues (develop, purchase, and distribute optical CCDs and infrared arrays; a program to support large optics technology; a new generation of large filled aperture telescopes; a program to archive and disseminate astronomical databases; and a program for training new instrumentalists)

  16. 2D-2D tunneling field-effect transistors using WSe2/SnSe2 heterostructures

    NASA Astrophysics Data System (ADS)

    Roy, Tania; Tosun, Mahmut; Hettick, Mark; Ahn, Geun Ho; Hu, Chenming; Javey, Ali

    2016-02-01

    Two-dimensional materials present a versatile platform for developing steep transistors due to their uniform thickness and sharp band edges. We demonstrate 2D-2D tunneling in a WSe2/SnSe2 van der Waals vertical heterojunction device, where WSe2 is used as the gate controlled p-layer and SnSe2 is the degenerately n-type layer. The van der Waals gap facilitates the regulation of band alignment at the heterojunction, without the necessity of a tunneling barrier. ZrO2 is used as the gate dielectric, allowing the scaling of gate oxide to improve device subthreshold swing. Efficient gate control and clean interfaces yield a subthreshold swing of ˜100 mV/dec for >2 decades of drain current at room temperature, hitherto unobserved in 2D-2D tunneling devices. The subthreshold swing is independent of temperature, which is a clear signature of band-to-band tunneling at the heterojunction. A maximum switching ratio ION/IOFF of 107 is obtained. Negative differential resistance in the forward bias characteristics is observed at 77 K. This work bodes well for the possibilities of two-dimensional materials for the realization of energy-efficient future-generation electronics.

  17. Accurate coronary modeling procedure using 2D calibrated projections based on 2D centerline points on a single projection

    NASA Astrophysics Data System (ADS)

    Movassaghi, Babak; Rasche, Volker; Viergever, Max A.; Niessen, Wiro J.

    2004-05-01

    For the diagnosis of ischemic heart disease, accurate quantitative analysis of the coronary arteries is important. In coronary angiography, a number of projections is acquired from which 3D models of the coronaries can be reconstructed. A signifcant limitation of the current 3D modeling procedures is the required user interaction for defining the centerlines of the vessel structures in the 2D projections. Currently, the 3D centerlines of the coronary tree structure are calculated based on the interactively determined centerlines in two projections. For every interactively selected centerline point in a first projection the corresponding point in a second projection has to be determined interactively by the user. The correspondence is obtained based on the epipolar-geometry. In this paper a method is proposed to retrieve all the information required for the modeling procedure, by the interactive determination of the 2D centerline-points in only one projection. For every determined 2D centerline-point the corresponding 3D centerline-point is calculated by the analysis of the 1D gray value functions of the corresponding epipolarlines in space for all available 2D projections. This information is then used to build a 3D representation of the coronary arteries using coronary modeling techniques. The approach is illustrated on the analysis of calibrated phantom and calibrated coronary projection data.

  18. Results of IR working group

    SciTech Connect

    Ritson, D. |

    1992-03-01

    The IP luminosity at the Eloisatron will direct very large fluxes of hadronic debris into the IR quads. For instance at 1.10{sup 35} cm{sup 2}/sec the flux corresponds to 180 kilowatts. Already at the SSC fluxes in the neighborhood of 2 kilowatts are expected to require special handling. Scaling from SSC design experience we propose a configuration for the first IR quads at the Eloisatron capable of handling the heat load and radiation problems.

  19. IR Variability During a Shell Ejection of Eta Carinae

    NASA Astrophysics Data System (ADS)

    Smith, Nathan

    2006-02-01

    Every 5.5 years, η Carinae experiences a dramatic ``spectroscopic event'' when high-excitation lines in its UV, optical, and IR spectrum disappear, and its hard X-ray and radio continuum flux crash. This periodicity has been attributed to a very eccentric binary system with a shell ejection occurring at periastron. Mid-IR images and spectra with T-ReCS are needed to measure changes in the current bolometric luminosity and to trace dust formation episodes. This will provide a direct estimate of the mass ejected. Near-IR emission lines trace related changes in the post-event wind and ionization changes in the circumstellar environment needed to test specific models for the cause of η Car's variability as it recovers from its recent ``event''. High resolution near-IR spectra with GNIRS will continue the important work of HST/STIS, investigating changes in the direct and reflected spectrum of the stellar wind, and ionization changes in the nebula. The complex kinematic structure of η Car's ejecta also holds important clues to its mass ejection history, and is essential for interpreting other data. Phoenix can provide a unique kinematic map of the complex density and time-variable ionization structure of η Car's nebula, which is our best example of the pre-explosion environment of very massive stars.

  20. WFC3 UVIS & IR photometry

    NASA Astrophysics Data System (ADS)

    Deustua, Susana

    2013-10-01

    This program's goals are : A} Monitor the photometric throughput in all WFC3 UVIS and IR filters during Cycle 21 GO programs, measure zeropoints and determine color term corrections. The data provide a monitor of the UVIS/IR flux stability as a function of time, wavelength and source brightness. This is a continuation of Program 13089.B} Monitor effects of contamination in all WFC3 IR filters. This is a continuation of Cy17-Cy20 contamination monitor programs. WFC3 UVIS:Observations of stars GD153 and P330E are obtained in subarrays at each of the four corners of the UVIS imager to monitor changes in the filter transmission in all the UV filters and to provide a monitor for the zeropoints, and color transformation terms2 stars, Amps B & CWFC3 IR: Observations of GD153 and P330E are obtained in subarray mode for all IR filters 2 stars, subarray mode, 1 orbit each, interleaved with observations of GRW+70Observations of GRW+70 are obtained in subarray mode for all IR filters1 star, subarray mode, 2 orbits separated by 6 months.Orbits required: 17 orbits for zeropoints, 2 orbits for contamination monitor.

  1. Effect of photon energy spectrum on dosimetric parameters of brachytherapy sources

    PubMed Central

    Ghorbani, Mahdi; Davenport, David

    2016-01-01

    Abstract Aim The aim of this study is to quantify the influence of the photon energy spectrum of brachytherapy sources on task group No. 43 (TG-43) dosimetric parameters. Background Different photon spectra are used for a specific radionuclide in Monte Carlo simulations of brachytherapy sources. Materials and methods MCNPX code was used to simulate 125I, 103Pd, 169Yb, and 192Ir brachytherapy sources. Air kerma strength per activity, dose rate constant, radial dose function, and two dimensional (2D) anisotropy functions were calculated and isodose curves were plotted for three different photon energy spectra. The references for photon energy spectra were: published papers, Lawrence Berkeley National Laboratory (LBNL), and National Nuclear Data Center (NNDC). The data calculated by these photon energy spectra were compared. Results Dose rate constant values showed a maximum difference of 24.07% for 103Pd source with different photon energy spectra. Radial dose function values based on different spectra were relatively the same. 2D anisotropy function values showed minor differences in most of distances and angles. There was not any detectable difference between the isodose contours. Conclusions Dosimetric parameters obtained with different photon spectra were relatively the same, however it is suggested that more accurate and updated photon energy spectra be used in Monte Carlo simulations. This would allow for calculation of reliable dosimetric data for source modeling and calculation in brachytherapy treatment planning systems. PMID:27247558

  2. Formation and reactivity of a porphyrin iridium hydride in water: acid dissociation constants and equilibrium thermodynamics relevant to Ir-H, Ir-OH, and Ir-CH2- bond dissociation energetics.

    PubMed

    Bhagan, Salome; Wayland, Bradford B

    2011-11-01

    Aqueous solutions of group nine metal(III) (M = Co, Rh, Ir) complexes of tetra(3,5-disulfonatomesityl)porphyrin [(TMPS)M(III)] form an equilibrium distribution of aquo and hydroxo complexes ([(TMPS)M(III)(D(2)O)(2-n)(OD)(n)]((7+n)-)). Evaluation of acid dissociation constants for coordinated water show that the extent of proton dissociation from water increases regularly on moving down the group from cobalt to iridium, which is consistent with the expected order of increasing metal-ligand bond strengths. Aqueous (D(2)O) solutions of [(TMPS)Ir(III)(D(2)O)(2)](7-) react with dihydrogen to form an iridium hydride complex ([(TMPS)Ir-D(D(2)O)](8-)) with an acid dissociation constant of 1.8(0.5) × 10(-12) (298 K), which is much smaller than the Rh-D derivative (4.3 (0.4) × 10(-8)), reflecting a stronger Ir-D bond. The iridium hydride complex adds with ethene and acetaldehyde to form organometallic derivatives [(TMPS)Ir-CH(2)CH(2)D(D(2)O)](8-) and [(TMPS)Ir-CH(OD)CH(3)(D(2)O)](8-). Only a six-coordinate carbonyl complex [(TMPS)Ir-D(CO)](8-) is observed for reaction of the Ir-D with CO (P(CO) = 0.2-2.0 atm), which contrasts with the (TMPS)Rh-D analog which reacts with CO to produce an equilibrium with a rhodium formyl complex ([(TMPS)Rh-CDO(D(2)O)](8-)). Reactivity studies and equilibrium thermodynamic measurements were used to discuss the relative M-X bond energetics (M = Rh, Ir; X = H, OH, and CH(2)-) and the thermodynamically favorable oxidative addition of water with the (TMPS)Ir(II) derivatives.

  3. IR fiber sources for scene projection

    NASA Astrophysics Data System (ADS)

    Shaw, L. B.; Sanghera, J. S.; Aggarwal, I. D.

    2007-04-01

    Naval Research Laboratory has developed IR transmitting fiber and IR fiber sources which can be used for HWIL testing. IR transmitting fiber is capable of broad transmission from near IR to LWIR and can be formed into bundles for imaging. IR fiber sources are based on rare earth doped glass or nonlinear processes in the glass and are cable of high brightness IR emission. Recently, NRL developed a four emitter MWIR fiber source which is capable of high temperature simulation, high dynamic range, and fast response. New broadband fiber sources based upon IR supercontinuum generation in IR fibers are also being developed. In this paper, we will report on these technologies.

  4. Fission Spectrum

    DOE R&D Accomplishments Database

    Bloch, F.; Staub, H.

    1943-08-18

    Measurements of the spectrum of the fission neutrons of 25 are described, in which the energy of the neutrons is determined from the ionization produced by individual hydrogen recoils. The slow neutrons producing fission are obtained by slowing down the fast neutrons from the Be-D reaction of the Stanford cyclotron. In order to distinguish between fission neutrons and the remaining fast cyclotron neutrons both the cyclotron current and the pusle amplifier are modulated. A hollow neutron container, in which slow neutrons have a lifetime of about 2 milliseconds, avoids the use of large distances. This method results in much higher intensities than the usual modulation arrangement. The results show a continuous distribution of neutrons with a rather wide maximum at about 0.8 MV falling off to half of its maximum value at 2.0 MV. The total number of netrons is determined by comparison with the number of fission fragments. The result seems to indicate that only about 30% of the neutrons have energies below .8 MV. Various tests are described which were performed in order to rule out modification of the spectrum by inelastic scattering. Decl. May 4, 1951

  5. Interpretation of Magnetic Phase Anomalies over 2D Tabular Bodies

    NASA Astrophysics Data System (ADS)

    Subrahmanyam, M.

    2016-05-01

    In this study, phase angle (inverse tangent of the ratio of the horizontal to vertical gradients of magnetic anomalies) profile over two-dimensional tabular bodies has been subjected to detailed analysis for determining the source parameters. Distances between certain characteristic positions on this phase curve are related to the parameters of two-dimensional tabular magnetic sources. In this paper, I have derived the mathematical expressions for these relations. It has been demonstrated here that for locating the origin of the 2D tabular source, knowledge on the type of the model (contact, sheet, dyke, and fault) is not necessary. A procedure is evolved to determine the location, depth, width and magnetization angle of the 2D sources from the mathematical expressions. The method is tested on real field data. The effect of the overlapping bodies is also discussed with two synthetic examples. The interpretation technique is developed for contact, sheet, dike and inclined fault bodies.

  6. 2-D Magnetohydrodynamic Modeling of A Pulsed Plasma Thruster

    NASA Technical Reports Server (NTRS)

    Thio, Y. C. Francis; Cassibry, J. T.; Wu, S. T.; Rodgers, Stephen L. (Technical Monitor)

    2002-01-01

    Experiments are being performed on the NASA Marshall Space Flight Center (MSFC) MK-1 pulsed plasma thruster. Data produced from the experiments provide an opportunity to further understand the plasma dynamics in these thrusters via detailed computational modeling. The detailed and accurate understanding of the plasma dynamics in these devices holds the key towards extending their capabilities in a number of applications, including their applications as high power (greater than 1 MW) thrusters, and their use for producing high-velocity, uniform plasma jets for experimental purposes. For this study, the 2-D MHD modeling code, MACH2, is used to provide detailed interpretation of the experimental data. At the same time, a 0-D physics model of the plasma initial phase is developed to guide our 2-D modeling studies.

  7. Continuum Nonsimple Loops and 2D Critical Percolation

    NASA Astrophysics Data System (ADS)

    Camia, Federico; Newman, Charles M.

    2004-08-01

    Substantial progress has been made in recent years on the 2D critical percolation scaling limit and its conformal invariance properties. In particular, chordal SLE 6(the Stochastic Loewner Evolution with parameter κ=6) was, in the work of Schramm and of Smirnov, identified as the scaling limit of the critical percolation "exploration process." In this paper we use that and other results to construct what we argue is the fullscaling limit of the collection of allclosed contours surrounding the critical percolation clusters on the 2D triangular lattice. This random process or gas of continuum nonsimple loops in Bbb R2is constructed inductively by repeated use of chordal SLE 6. These loops do not cross but do touch each other—indeed, any two loops are connected by a finite "path" of touching loops.

  8. Functionalized 2D atomic sheets with new properties

    NASA Astrophysics Data System (ADS)

    Sun, Qiang; Zhou, Jian; Wang, Qian; Jena, Puru

    2011-03-01

    Due to the unique atomic structure and novel physical and chemical properties, graphene has sparked tremendous theoretical and experimental efforts to explore other 2D atomic sheets like B-N, Al-N, and Zn-O, where the two components offer much more complexities and flexibilities in surface modifications. Using First principles calculations based on density functional theory, we have systematically studied the semi- and fully-decorated 2D sheets with H and F and Cl. We have found that the electronic structures and magnetic properties can be effectively tuned, and the system can be a direct or an indirect semiconductor or even a half-metal, and the system can be made ferromagnetic, antiferromagnetic, or magnetically degenerate depending upon how the surface is functionalized. Discussions are made for the possible device applications.

  9. A Better 2-D Mechanical Energy Conservation Experiment

    NASA Astrophysics Data System (ADS)

    Paesler, Michael

    2012-02-01

    A variety of simple classical mechanics energy conservation experiments are used in teaching laboratories. Typical one-dimensional (1-D) setups may involve falling balls or oscillating springs. Many of these can be quite satisfying in that students can confirm—within a few percent—that mechanical energy is conserved. Students generally have little trouble identifying discrepancies such as the loss of a few percent of the gravitational potential energy due to air friction encountered by a falling ball. Two-dimensional (2-D) systems can require more sophisticated analysis for higher level laboratories, but such systems often incorporate complicating components that can make the exercise academically incomplete and experimentally less accurate. The following describes a simple 2-D energy conservation experiment based on the popular "Newton's Cradle" toy that allows students to account for nearly all of the mechanical energy in the system in an academically complete analysis.

  10. Critical Dynamics in Quenched 2D Atomic Gases

    NASA Astrophysics Data System (ADS)

    Larcher, F.; Dalfovo, F.; Proukakis, N. P.

    2016-05-01

    Non-equilibrium dynamics across phase transitions is a subject of intense investigations in diverse physical systems. One of the key issues concerns the validity of the Kibble-Zurek (KZ) scaling law for spontaneous defect creation. The KZ mechanism has been recently studied in cold atoms experiments. Interesting open questions arise in the case of 2D systems, due to the distinct nature of the Berezinskii-Kosterlitz-Thouless (BKT) transition. Our studies rely on the stochastic Gross-Pitaevskii equation. We perform systematic numerical simulations of the spontaneous emergence and subsequent dynamics of vortices in a uniform 2D Bose gas, which is quenched across the BKT phase transition in a controlled manner, focusing on dynamical scaling and KZ-type effects. By varying the transverse confinement, we also look at the extent to which such features can be seen in current experiments. Financial support from EPSRC and Provincia Autonoma di Trento.

  11. Defect Dynamics in Active 2D Nematic Liquid Crystals

    NASA Astrophysics Data System (ADS)

    Decamp, Stephen; Redner, Gabriel; Hagan, Michael; Dogic, Zvonimir

    2014-03-01

    Active materials are assemblies of animate, energy-consuming objects that exhibit continuous dynamics. As such, they have properties that are dramatically different from those found in conventional materials made of inanimate objects. We present a 2D active nematic liquid crystal composed of bundled microtubules and kinesin motor proteins that exists in a dynamic steady-state far from equilibrium. The active nematic exhibits spontaneous binding and unbinding of charge +1/2 and -1/2 disclination defects as well as streaming of +1/2 defects. By tuning ATP concentration, we precisely control the amount of activity, a key parameter of the system. We characterize the dynamics of streaming defects on a large, flat, 2D interface using quantitative polarization light microscopy. We report fundamental characteristics of the active nematics such as defect velocities, defect creation and annihilation rates, and emergent length scales in the system.

  12. Controlling avalanche criticality in 2D nano arrays.

    PubMed

    Zohar, Y C; Yochelis, S; Dahmen, K A; Jung, G; Paltiel, Y

    2013-01-01

    Many physical systems respond to slowly changing external force through avalanches spanning broad range of sizes. Some systems crackle even without apparent external force, such as bursts of neuronal activity or charge transfer avalanches in 2D molecular layers. Advanced development of theoretical models describing disorder-induced critical phenomena calls for experiments probing the dynamics upon tuneable disorder. Here we show that isomeric structural transitions in 2D organic self-assembled monolayer (SAM) exhibit critical dynamics with experimentally tuneable disorder. The system consists of field effect transistor coupled through SAM to illuminated semiconducting nanocrystals (NCs). Charges photoinduced in NCs are transferred through SAM to the transistor surface and modulate its conductivity. Avalanches of isomeric structural transitions are revealed by measuring the current noise I(t) of the transistor. Accumulated surface traps charges reduce dipole moments of the molecules, decrease their coupling, and thus decrease the critical disorder of the SAM enabling its tuning during experiments.

  13. Visualization of 2-D and 3-D Tensor Fields

    NASA Technical Reports Server (NTRS)

    Hesselink, Lambertus

    1997-01-01

    In previous work we have developed a novel approach to visualizing second order symmetric 2-D tensor fields based on degenerate point analysis. At degenerate points the eigenvalues are either zero or equal to each other, and the hyper-streamlines about these points give rise to tri-sector or wedge points. These singularities and their connecting hyper-streamlines determine the topology of the tensor field. In this study we are developing new methods for analyzing and displaying 3-D tensor fields. This problem is considerably more difficult than the 2-D one, as the richness of the data set is much larger. Here we report on our progress and a novel method to find , analyze and display 3-D degenerate points. First we discuss the theory, then an application involving a 3-D tensor field, the Boussinesq problem with two forces.

  14. Visualization of 2-D and 3-D Tensor Fields

    NASA Technical Reports Server (NTRS)

    Hesselink, Lambertus

    1995-01-01

    In previous work we have developed a novel approach to visualizing second order symmetric 2-D tensor fields based on degenerate point analysis. At degenerate points the eigenvalues are either zero or equal to each other, and the hyperstreamlines about these points give rise to trisector or wedge points. These singularities and their connecting hyperstreamlines determine the topology of the tensor field. In this study we are developing new methods for analyzing and displaying 3-D tensor fields. This problem is considerably more difficult than the 2-D one, as the richness of the data set is much larger. Here we report on our progress and a novel method to find, analyze and display 3-D degenerate points. First we discuss the theory, then an application involving a 3-D tensor field, the Boussinesq problem with two forces.

  15. 2D FEM Heat Transfer & E&M Field Code

    SciTech Connect

    1992-04-02

    TOPAZ and TOPAZ2D are two-dimensional implicit finite element computer codes for heat transfer analysis. TOPAZ2D can also be used to solve electrostatic and magnetostatic problems. The programs solve for the steady-state or transient temperature or electrostatic and magnetostatic potential field on two-dimensional planar or axisymmetric geometries. Material properties may be temperature or potential-dependent and either isotropic or orthotropic. A variety of time and temperature-dependent boundary conditions can be specified including temperature, flux, convection, and radiation. By implementing the user subroutine feature, users can model chemical reaction kinetics and allow for any type of functional representation of boundary conditions and internal heat generation. The programs can solve problems of diffuse and specular band radiation in an enclosure coupled with conduction in the material surrounding the enclosure. Additional features include thermal contact resistance across an interface, bulk fluids, phase change, and energy balances.

  16. 2D ice from first principles: structures and phase transitions

    NASA Astrophysics Data System (ADS)

    Chen, Ji; Schusteritsch, Georg; Pickard, Chris J.; Salzmann, Christoph G.; Michaelides, Angelos

    Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here we report a first principles study of confined 2D ice as a function of pressure. We find that at ambient pressure hexagonal and pentagonal monolayer structures are the two lowest enthalpy phases identified. Upon mild compression the pentagonal structure becomes the most stable and persists up to ca. 2 GPa at which point square and rhombic phases are stable. The square phase agrees with recent experimental observations of square ice confined within graphene sheets. We also find a double layer AA stacked square ice phase, which clarifies the difference between experimental observations and earlier force field simulations. This work provides a fresh perspective on 2D confined ice, highlighting the sensitivity of the structures observed to both the confining pressure and width.

  17. 2D FEM Heat Transfer & E&M Field Code

    1992-04-02

    TOPAZ and TOPAZ2D are two-dimensional implicit finite element computer codes for heat transfer analysis. TOPAZ2D can also be used to solve electrostatic and magnetostatic problems. The programs solve for the steady-state or transient temperature or electrostatic and magnetostatic potential field on two-dimensional planar or axisymmetric geometries. Material properties may be temperature or potential-dependent and either isotropic or orthotropic. A variety of time and temperature-dependent boundary conditions can be specified including temperature, flux, convection, and radiation.more » By implementing the user subroutine feature, users can model chemical reaction kinetics and allow for any type of functional representation of boundary conditions and internal heat generation. The programs can solve problems of diffuse and specular band radiation in an enclosure coupled with conduction in the material surrounding the enclosure. Additional features include thermal contact resistance across an interface, bulk fluids, phase change, and energy balances.« less

  18. FPCAS2D user's guide, version 1.0

    NASA Astrophysics Data System (ADS)

    Bakhle, Milind A.

    1994-12-01

    The FPCAS2D computer code has been developed for aeroelastic stability analysis of bladed disks such as those in fans, compressors, turbines, propellers, or propfans. The aerodynamic analysis used in this code is based on the unsteady two-dimensional full potential equation which is solved for a cascade of blades. The structural analysis is based on a two degree-of-freedom rigid typical section model for each blade. Detailed explanations of the aerodynamic analysis, the numerical algorithms, and the aeroelastic analysis are not given in this report. This guide can be used to assist in the preparation of the input data required by the FPCAS2D code. A complete description of the input data is provided in this report. In addition, four test cases, including inputs and outputs, are provided.

  19. Report of the 1988 2-D Intercomparison Workshop, chapter 3

    NASA Technical Reports Server (NTRS)

    Jackman, Charles H.; Brasseur, Guy; Soloman, Susan; Guthrie, Paul D.; Garcia, Rolando; Yung, Yuk L.; Gray, Lesley J.; Tung, K. K.; Ko, Malcolm K. W.; Isaken, Ivar

    1989-01-01

    Several factors contribute to the errors encountered. With the exception of the line-by-line model, all of the models employ simplifying assumptions that place fundamental limits on their accuracy and range of validity. For example, all 2-D modeling groups use the diffusivity factor approximation. This approximation produces little error in tropospheric H2O and CO2 cooling rates, but can produce significant errors in CO2 and O3 cooling rates at the stratopause. All models suffer from fundamental uncertainties in shapes and strengths of spectral lines. Thermal flux algorithms being used in 2-D tracer tranport models produce cooling rates that differ by as much as 40 percent for the same input model atmosphere. Disagreements of this magnitude are important since the thermal cooling rates must be subtracted from the almost-equal solar heating rates to derive the net radiative heating rates and the 2-D model diabatic circulation. For much of the annual cycle, the net radiative heating rates are comparable in magnitude to the cooling rate differences described. Many of the models underestimate the cooling rates in the middle and lower stratosphere. The consequences of these errors for the net heating rates and the diabatic circulation will depend on their meridional structure, which was not tested here. Other models underestimate the cooling near 1 mbar. Suchs errors pose potential problems for future interactive ozone assessment studies, since they could produce artificially-high temperatures and increased O3 destruction at these levels. These concerns suggest that a great deal of work is needed to improve the performance of thermal cooling rate algorithms used in the 2-D tracer transport models.

  20. Synchronization of semiconductor laser arrays with 2D Bragg structures

    NASA Astrophysics Data System (ADS)

    Baryshev, V. R.; Ginzburg, N. S.

    2016-08-01

    A model of a planar semiconductor multi-channel laser is developed. In this model two-dimensional (2D) Bragg mirror structures are used for synchronizing radiation of multiple laser channels. Coupling of longitudinal and transverse waves can be mentioned as the distinguishing feature of these structures. Synchronization of 20 laser channels is demonstrated with a semi-classical approach based on Maxwell-Bloch equations.

  1. Valley and electric photocurrents in 2D silicon and graphene

    SciTech Connect

    Tarasenko, S. A.; Ivchenko, E. L.; Olbrich, P.; Ganichev, S. D.

    2013-12-04

    We show that the optical excitation of multi-valley systems leads to valley currents which depend on the light polarization. The net electric current, determined by the vector sum of single-valley contributions, vanishes for some peculiar distributions of carriers in the valley and momentum spaces forming a pure valley current. We report on the study of this phenomenon, both experimental and theoretical, for graphene and 2D electron channels on the silicon surface.

  2. Flow transitions in a 2D directional solidification model

    NASA Technical Reports Server (NTRS)

    Larroude, Philippe; Ouazzani, Jalil; Alexander, J. Iwan D.

    1992-01-01

    Flow transitions in a Two Dimensional (2D) model of crystal growth were examined using the Bridgman-Stockbarger me thod. Using a pseudo-spectral Chebyshev collocation method, the governing equations yield solutions which exhibit a symmetry breaking flow tansition and oscillatory behavior indicative of a Hopf bifurcation at higher values of Ra. The results are discussed from fluid dynamic viewpoint, and broader implications for process models are also addressed.

  3. Improving VERITAS sensitivity by fitting 2D Gaussian image parameters

    NASA Astrophysics Data System (ADS)

    Christiansen, Jodi; VERITAS Collaboration

    2012-12-01

    Our goal is to improve the acceptance and angular resolution of VERITAS by implementing a camera image-fitting algorithm. Elliptical image parameters are extracted from 2D Gaussian distribution fits using a χ2 minimization instead of the standard technique based on the principle moments of an island of pixels above threshold. We optimize the analysis cuts and then characterize the improvements using simulations. We find an improvement of 20% less observing time to reach 5-sigma for weak point sources.

  4. Fermi liquid parameters of a 2D 3He film

    NASA Astrophysics Data System (ADS)

    Lusher, C. P.; Saunders, J.; Cowan, B. P.

    1990-08-01

    A temperature independent magnetic susceptibility has been observed for the second layer of 3He on graphite for second layer surface densities less than 0.055 Å -2, consistent with 2D Fermi liquid behaviour. The Landau parameter Foa is determined using known values of m ∗/m. The relative dependence of these two parameters is in good agreement with almost localised Fermion theory, as is the case in bulk liquid 3He.

  5. Energy level transitions of gas in a 2D nanopore

    SciTech Connect

    Grinyaev, Yurii V.; Chertova, Nadezhda V.; Psakhie, Sergei G.

    2015-10-27

    An analytical study of gas behavior in a 2D nanopore was performed. It is shown that the temperature dependence of gas energy can be stepwise due to transitions from one size-quantized subband to another. Taking into account quantum size effects results in energy level transitions governed by the nanopore size, temperature and gas density. This effect leads to an abrupt change of gas heat capacity in the nanopore at the above varying system parameters.

  6. CBEAM. 2-D: a two-dimensional beam field code

    SciTech Connect

    Dreyer, K.A.

    1985-05-01

    CBEAM.2-D is a two-dimensional solution of Maxwell's equations for the case of an electron beam propagating through an air medium. Solutions are performed in the beam-retarded time frame. Conductivity is calculated self-consistently with field equations, allowing sophisticated dependence of plasma parameters to be handled. A unique feature of the code is that it is implemented on an IBM PC microcomputer in the BASIC language. Consequently, it should be available to a wide audience.

  7. An inverse design method for 2D airfoil

    NASA Astrophysics Data System (ADS)

    Liang, Zhi-Yong; Cui, Peng; Zhang, Gen-Bao

    2010-03-01

    The computational method for aerodynamic design of aircraft is applied more universally than before, in which the design of an airfoil is a hot problem. The forward problem is discussed by most relative papers, but inverse method is more useful in practical designs. In this paper, the inverse design of 2D airfoil was investigated. A finite element method based on the variational principle was used for carrying out. Through the simulation, it was shown that the method was fit for the design.

  8. The Kubo-Greenwood expression and 2d MIT transport

    NASA Astrophysics Data System (ADS)

    Castner, Theodore

    2010-03-01

    The 2d MIT in GaAs heterostructures (p- and n-type)features a mobility that drops continuously as the reduced density x= n/nc-1 is decreased. The Kubo-Greenwood result [1] predicts μ = (eɛh/hnc)α^2(x) where α is a normalized DOS. α(x)is obtained from the data [p-type, Gao et al. [2]; n-type Lilly et al. [3

  9. 2D and 3D Traveling Salesman Problem

    ERIC Educational Resources Information Center

    Haxhimusa, Yll; Carpenter, Edward; Catrambone, Joseph; Foldes, David; Stefanov, Emil; Arns, Laura; Pizlo, Zygmunt

    2011-01-01

    When a two-dimensional (2D) traveling salesman problem (TSP) is presented on a computer screen, human subjects can produce near-optimal tours in linear time. In this study we tested human performance on a real and virtual floor, as well as in a three-dimensional (3D) virtual space. Human performance on the real floor is as good as that on a…

  10. F-theory and 2d (0, 2) theories

    NASA Astrophysics Data System (ADS)

    Schäfer-Nameki, Sakura; Weigand, Timo

    2016-05-01

    F-theory compactified on singular, elliptically fibered Calabi-Yau five-folds gives rise to two-dimensional gauge theories preserving N = (0 , 2) supersymmetry. In this paper we initiate the study of such compactifications and determine the dictionary between the geometric data of the elliptic fibration and the 2d gauge theory such as the matter content in terms of (0 , 2) superfields and their supersymmetric couplings. We study this setup both from a gauge-theoretic point of view, in terms of the partially twisted 7-brane theory, and provide a global geometric description based on the structure of the elliptic fibration and its singularities. Global consistency conditions are determined and checked against the dual M-theory compactification to one dimension. This includes a discussion of gauge anomalies, the structure of the Green-Schwarz terms and the Chern-Simons couplings in the dual M-theory supersymmetric quantum mechanics. Furthermore, by interpreting the resulting 2d (0 , 2) theories as heterotic worldsheet theories, we propose a correspondence between the geometric data of elliptically fibered Calabi-Yau five-folds and the target space of a heterotic gauged linear sigma-model (GLSM). In particular the correspondence between the Landau-Ginsburg and sigma-model phase of a 2d (0 , 2) GLSM is realized via different T-branes or gluing data in F-theory.

  11. Dopamine D2/D3 receptor availability and venturesomeness.

    PubMed

    Bernow, Nina; Yakushev, Igor; Landvogt, Christian; Buchholz, Hans-Georg; Smolka, Michael N; Bartenstein, Peter; Lieb, Klaus; Gründer, Gerhard; Vernaleken, Ingo; Schreckenberger, Mathias; Fehr, Christoph

    2011-08-30

    The construct of impulsivity is considered as a major trait of personality. There is growing evidence that the mesolimbic dopamine system plays an important role in the modulation of impulsivity and venturesomeness, the two key components within the impulsivity-construct. The aim of the present study was to explore an association between trait impulsivity measured with self-assessment and the dopaminergic neurotransmission as measured by positron emission tomography (PET) in a cohort of healthy male subjects. In vivo D2/D3 receptor availability was determined with [(18)F]fallypride PET in 18 non-smoking healthy subjects. The character trait impulsivity was measured using the Impulsiveness-Venturesomeness-Empathy questionnaire (I7). Image processing and statistical analysis was performed on a voxel-by-voxel basis using statistical parametric mapping (SPM) software. The I7 subscale venturesomeness correlated positively with the D2/D3 receptor availability within the left temporal cortex and the thalamus. Measures on the I7 subscale impulsiveness and empathy did not correlate with the D2/D3 receptor availability in any brain region investigated. Our results suggest the involvement of extrastriatal dopaminergic neurotransmission in venturesomeness, a component of impulsivity. PMID:21689908

  12. Wide-Field H2D+ Observations of Starless Cores

    NASA Astrophysics Data System (ADS)

    Di Francesco, James; Friesen, R.; Caselli, P.; Myers, P. C.; van der Tak, F. F. S.; Ceccarelli, C.

    2009-01-01

    In recent years, isolated starless cores have been revealed to have significant chemical differentiation with very low abundances of carbon-bearing molecules (such as CO and its isotopologues) in their cold, dense interiors. The inner regions of such cores, however, may be quite interesting, e.g., if contraction or collapse begins there. To explore these regions, we present detections of six isolated starless cores in the 110-111 line of H2D+ at 372 GHz using the new HARP instrument at the James Clerk Maxwell Telescope. Since the detection of this line requires very dry conditions on Mauna Kea (i.e., κ(225 GHz) < 0.05), only a multi-beam receiver system like the 4 X 4 HARP array can locate H2D+ emission across such cores in a practical amount of observing time. In all cases, the brightest line emission is coincident with the local peak of submillimeter continuum emission, but significant H2D+ emission is detected offset from the continuum peak in some. In addition, we describe the thermal and turbulent velocity fields in these cores revealed by these lines.

  13. Photonic crystal based 2D integrating cell for sensing applications

    NASA Astrophysics Data System (ADS)

    Fohrmann, Lena Simone; Petrov, Alexander Y.; Sommer, Gerrit; Krauss, Thomas; Eich, Manfred

    2016-04-01

    We present a concept of a silicon slab based 2D integrating cell where photonic crystal (PhC) reflectors are used in order to confine light in a two-dimensional area to acquire a long propagation length. The evanescent field of the guided wave can be used for sensing applications. We use FDTD simulations to investigate the dependence of the reflectivity of photonic crystal mirrors with a hexagonal lattice. The reflectivity in ΓM direction demonstrates reduced vertical losses compared to the ΓK direction and can be further improved by adiabatically tapering the hole radii of the photonic crystal. A small hexagonal 2D integrating cell was studied with PhC boundaries oriented in ΓM and ΓK direction. It is shown that average reflectivities of 99% can be obtained in a rectangular 2D cell with optimized reflector design, limited only by residual vertical scattering losses at the PhC boundary. This reflectivity is already comparable to the best metallic reflectors.

  14. Broadband THz Spectroscopy of 2D Nanoscale Materials

    NASA Astrophysics Data System (ADS)

    Chen, Lu; Tripathi, Shivendra; Huang, Mengchen; Hsu, Jen-Feng; D'Urso, Brian; Lee, Hyungwoo; Eom, Chang-Beom; Irvin, Patrick; Levy, Jeremy

    Two-dimensional (2D) materials such as graphene and transition-metal dichalcogenides (TMDC) have attracted intense research interest in the past decade. Their unique electronic and optical properties offer the promise of novel optoelectronic applications in the terahertz regime. Recently, generation and detection of broadband terahertz (10 THz bandwidth) emission from 10-nm-scale LaAlO3/SrTiO3 nanostructures created by conductive atomic force microscope (c-AFM) lithography has been demonstrated . This unprecedented control of THz emission at 10 nm length scales creates a pathway toward hybrid THz functionality in 2D-material/LaAlO3/SrTiO3 heterostructures. Here we report initial efforts in THz spectroscopy of 2D nanoscale materials with resolution comparable to the dimensions of the nanowire (10 nm). Systems under investigation include graphene, single-layer molybdenum disulfide (MoS2), and tungsten diselenide (WSe2) nanoflakes. 1. Y. Ma, et al., Nano Lett. 13, 2884 (2013). We gratefully acknowledge financial support from the following agencies and grants: AFOSR (FA9550-12-1-0268 (JL, PRI), FA9550-12-1-0342 (CBE)), ONR (N00014-13-1-0806 (JL, CBE), N00014-15-1-2847 (JL)), NSF DMR-1124131 (JL, CBE) and DMR-1234096 (CBE).

  15. A 2-D ECE Imaging Diagnostic for TEXTOR

    NASA Astrophysics Data System (ADS)

    Wang, J.; Deng, B. H.; Domier, C. W.; Luhmann, H. Lu, Jr.

    2002-11-01

    A true 2-D extension to the UC Davis ECE Imaging (ECEI) concept is under development for installation on the TEXTOR tokamak in 2003. This combines the use of linear arrays with multichannel conventional wideband heterodyne ECE radiometers to provide a true 2-D imaging system. This is in contrast to current 1-D ECEI systems in which 2-D images are obtained through the use of multiple plasma discharges (varying the scanned emission frequency each discharge). Here, each array element of the 20 channel mixer array measures plasma emission at 16 simultaneous frequencies to form a 16x20 image of the plasma electron temperature Te. Correlation techniques can then be applied to any pair of the 320 image elements to study both radial and poloidal characteristics of turbulent Te fluctuations. The system relies strongly on the development of low cost, wideband (2-18 GHz) IF detection electronics for use in both ECE Imaging as well as conventional heterodyne ECE radiometry. System details, with a strong focus on the wideband IF electronics development, will be presented. *Supported by U.S. DoE Contracts DE-FG03-95ER54295 and DE-FG03-99ER54531.

  16. An Intercomparison of 2-D Models Within a Common Framework

    NASA Technical Reports Server (NTRS)

    Weisenstein, Debra K.; Ko, Malcolm K. W.; Scott, Courtney J.; Jackman, Charles H.; Fleming, Eric L.; Considine, David B.; Kinnison, Douglas E.; Connell, Peter S.; Rotman, Douglas A.; Bhartia, P. K. (Technical Monitor)

    2002-01-01

    A model intercomparison among the Atmospheric and Environmental Research (AER) 2-D model, the Goddard Space Flight Center (GSFC) 2-D model, and the Lawrence Livermore National Laboratory 2-D model allows us to separate differences due to model transport from those due to the model's chemical formulation. This is accomplished by constructing two hybrid models incorporating the transport parameters of the GSFC and LLNL models within the AER model framework. By comparing the results from the native models (AER and e.g. GSFC) with those from the hybrid model (e.g. AER chemistry with GSFC transport), differences due to chemistry and transport can be identified. For the analysis, we examined an inert tracer whose emission pattern is based on emission from a High Speed Civil Transport (HSCT) fleet; distributions of trace species in the 2015 atmosphere; and the response of stratospheric ozone to an HSCT fleet. Differences in NO(y) in the upper stratosphere are found between models with identical transport, implying different model representations of atmospheric chemical processes. The response of O3 concentration to HSCT aircraft emissions differs in the models from both transport-dominated differences in the HSCT-induced perturbations of H2O and NO(y) as well as from differences in the model represent at ions of O3 chemical processes. The model formulations of cold polar processes are found to be the most significant factor in creating large differences in the calculated ozone perturbations

  17. Design Application Translates 2-D Graphics to 3-D Surfaces

    NASA Technical Reports Server (NTRS)

    2007-01-01

    Fabric Images Inc., specializing in the printing and manufacturing of fabric tension architecture for the retail, museum, and exhibit/tradeshow communities, designed software to translate 2-D graphics for 3-D surfaces prior to print production. Fabric Images' fabric-flattening design process models a 3-D surface based on computer-aided design (CAD) specifications. The surface geometry of the model is used to form a 2-D template, similar to a flattening process developed by NASA's Glenn Research Center. This template or pattern is then applied in the development of a 2-D graphic layout. Benefits of this process include 11.5 percent time savings per project, less material wasted, and the ability to improve upon graphic techniques and offer new design services. Partners include Exhibitgroup/Giltspur (end-user client: TAC Air, a division of Truman Arnold Companies Inc.), Jack Morton Worldwide (end-user client: Nickelodeon), as well as 3D Exhibits Inc., and MG Design Associates Corp.

  18. Cytochrome P450-2D6 Screening Among Elderly Using Antidepressants (CYSCE)

    ClinicalTrials.gov

    2016-10-24

    Depression; Depressive Disorder; Poor Metabolizer Due to Cytochrome P450 CYP2D6 Variant; Intermediate Metabolizer Due to Cytochrome P450 CYP2D6 Variant; Ultrarapid Metabolizer Due to Cytochrome P450 CYP2D6 Variant

  19. Use of continuous optimization methods to find carbon links in 2D INADEQUATE spectra

    NASA Astrophysics Data System (ADS)

    Anand, Christopher Kumar; Bain, Alex D.; Watson, Sean C.

    2011-05-01

    The 2-D INADEQUATE experiment is a useful experiment for determining carbon structures of organic molecules, which is known for having low signal-to-noise ratios. A non-linear optimization method for solving low-signal spectra resulting from this experiment is introduced to compensate. The method relies on the peak locations defined by the INADEQUATE experiment to create boxes around these areas and measure the signal in each. By measuring pairs of these boxes and applying penalty functions that represent a priori information, we are able to quickly and reliably solve spectra with an acquisition time approximately a quarter of that required by traditional methods. Examples are shown using the spectrum of sucrose.

  20. Positron Annihilation 3-D Momentum Spectrometry by Synchronous 2D-ACAR and DBAR

    NASA Astrophysics Data System (ADS)

    Burggraf, Larry W.; Bonavita, Angelo M.; Williams, Christopher S.; Fagan-Kelly, Stefan B.; Jimenez, Stephen M.

    2015-05-01

    A positron annihilation spectroscopy system capable of determining 3D electron-positron (e--e+) momentum densities has been constructed and tested. In this technique two opposed HPGe strip detectors measure angular coincidence of annihilation radiation (ACAR) and Doppler broadening of annihilation radiation (DBAR) in coincidence to produce 3D momentum datasets in which the parallel momentum component obtained from the DBAR measurement can be selected for annihilation events that possess a particular perpendicular momentum component observed in the 2D ACAR spectrum. A true 3D momentum distribution can also be produced. Measurement of 3-D momentum spectra in oxide materials has been demonstrated including O-atom defects in 6H SiC and silver atom substitution in lithium tetraborate crystals. Integration of the 3-D momentum spectrometer with a slow positron beam for future surface resonant annihilation spectrometry measurements will be described. Sponsorship from Air Force Office of Scientific Research

  1. Present perspectives of broadband photodetectors based on nanobelts, nanoribbons, nanosheets and the emerging 2D materials.

    PubMed

    Dhanabalan, Sathish Chander; Ponraj, Joice Sophia; Zhang, Han; Bao, Qiaoliang

    2016-03-28

    Recent research on photodetectors has been mainly focused on nanostructured materials that form the building blocks of device fabrication. The selection of a suitable material with well-defined properties forms the key issue for the fabrication of photodetectors that cover different ranges of the electromagnetic spectrum. In this review, the latest progress in light detection using nanobelts, nanoribbons, nanosheets and the emerging two-dimensional (2D) materials is reviewed. Particular emphasis is placed on the detection of light by the hybrid structures of the mentioned nanostructured materials in order to enhance the efficiency of the light-matter interaction. The booming research area of black phosphorus based photo-detection is also reviewed. This review provides an overview of basic concepts and new directions towards photodetectors, and highlights potential for the future development of high performance broadband photodetectors. PMID:26935809

  2. Numerical Study of Microwave Reflectometry in Plasmas with 2D Turbulent Fluctuations

    SciTech Connect

    E. Mazzucato

    1998-02-01

    This paper describes a numerical study of the role played by 2D turbulent fluctuations in microwave reflectometry -- a radar technique for density measurements using the reflection of electromagnetic waves from a plasma cutoff. The results indicate that, if the amplitude of fluctuations is below a threshold which is set by the spectrum of poloidal wavenumbers, the measured backward field appears to originate from a virtual location behind the reflecting layer, and to arise from the phase modulation of the probing wave, with an amplitude given by 1D geometric optics. These results suggest a possible scheme for turbulence measurements in tokamaks, where the backward field is collected with a wide aperture antenna, and the virtual reflecting layer is imaged onto the plane of an array of detectors. Such a scheme should be capable of providing additional information on the nature of the short-scale turbulence observed in tokamaks, which still remains one of the unresolved issues in fusion research.

  3. Present perspectives of broadband photodetectors based on nanobelts, nanoribbons, nanosheets and the emerging 2D materials.

    PubMed

    Dhanabalan, Sathish Chander; Ponraj, Joice Sophia; Zhang, Han; Bao, Qiaoliang

    2016-03-28

    Recent research on photodetectors has been mainly focused on nanostructured materials that form the building blocks of device fabrication. The selection of a suitable material with well-defined properties forms the key issue for the fabrication of photodetectors that cover different ranges of the electromagnetic spectrum. In this review, the latest progress in light detection using nanobelts, nanoribbons, nanosheets and the emerging two-dimensional (2D) materials is reviewed. Particular emphasis is placed on the detection of light by the hybrid structures of the mentioned nanostructured materials in order to enhance the efficiency of the light-matter interaction. The booming research area of black phosphorus based photo-detection is also reviewed. This review provides an overview of basic concepts and new directions towards photodetectors, and highlights potential for the future development of high performance broadband photodetectors.

  4. The vibrational spectrum of tetrafluoropropyne

    NASA Astrophysics Data System (ADS)

    Friedrich, H. Bruce; Burton, Donald J.; Schemmer, Pamela A.

    1989-01-01

    The i.r. spectrum of gaseous tetrafluoropropyne has been measured from 4000 to 100 cm -1, and all of the observed bands have been assigned. The e mode frequencies of the CF 3 group are similar to those of other CF 3CCX species, and even though the a1 modes are less regular, the variations can be explained without changes in force constants other than those involving the CX bond. Several bands, particularly ν 1 and combinations with ν 1, show pronounced sequence structure due to excited levels of ν 10, the CCC skeletal bend.

  5. Rapid discrimination of three Uighur medicine of Eremurus by FT-IR combined with 2DCOS-IR

    NASA Astrophysics Data System (ADS)

    Zhu, Yun; Xu, Chang-hua; Huang, Jian; Li, Guo-yu; Zhou, Qun; Liu, Xin-Hu; Sun, Su-qin; Wang, Jin-hui

    2014-07-01

    As complicated mixture systems, traditional Chinese medicines (TCMs) are difficult to be identified and discriminated, especially for the drug samples originated from the same source. In this study, a tri-step infrared spectroscopy method, i.e., conventional infrared spectroscopy (FT-IR) combined with second derivatives spectra and two-dimensional correlation infrared spectroscopy (2DCOS-IR), was employed to study and identify three Uighur drugs of Eremurus in Xinjiang, i.e. Eremurus altaicus (Pall.) Stev (AET), E. inderiensis (M.Bieb.)Regel(CB), E. anisopterus (Kar.et Kir.) Regel(YC). It was founded that the conventional IR spectra of the three species Eremurus were very similar based on the peak positions and shapes, indicating that the three had similar chemical profiles. On the basis of the different IR spectra of reference compounds and microscopic identification, the roots of YC, CB and AET all have comparable amount of calcium oxalate. The second derivative spectra of Eremurus enhanced the spectral resolution and amplified the small differences, especially at about 1468 cm-1, 1454 cm-1, and 1164 cm-1, and subsequently provided some dissimilarity in their calcium oxalate content. AET has relatively higher content of calcium oxalate but the lower content of anthraquinones. Moreover, the 2D-IR spectra revealed tiny differences among the three species by providing dynamic structural information of their chemical components in a more direct and visual way. The differences embodied mainly on the intensity of the auto-peaks at 971 cm-1, 1008 cm-1, 1468 cm-1 and 1578 cm-1. As a result, it was demonstrated that the macroscopic IR fingerprint method could discriminate the three similar Uighur drugs, YC, CB and AET.

  6. Pulse Propagation Effects in Optical 2D Fourier-Transform Spectroscopy: Theory.

    PubMed

    Spencer, Austin P; Li, Hebin; Cundiff, Steven T; Jonas, David M

    2015-04-30

    A solution to Maxwell's equations in the three-dimensional frequency domain is used to calculate rephasing two-dimensional Fourier transform (2DFT) spectra of the D2 line of atomic rubidium vapor in argon buffer gas. Experimental distortions from the spatial propagation of pulses through the sample are simulated in 2DFT spectra calculated for the homogeneous Bloch line shape model. Spectral features that appear at optical densities of up to 3 are investigated. As optical density increases, absorptive and dispersive distortions start with peak shape broadening, progress to peak splitting, and ultimately result in a previously unexplored coherent transient twisting of the split peaks. In contrast to the low optical density limit, where the 2D peak shape for the Bloch model depends only on the total dephasing time, these distortions of the 2D peak shape at finite optical density vary with the waiting time and the excited state lifetime through coherent transient effects. Experiment-specific conditions are explored, demonstrating the effects of varying beam overlap within the sample and of pseudo-time domain filtering. For beam overlap starting at the sample entrance, decreasing the length of beam overlap reduces the line width along the ωτ axis but also reduces signal intensity. A pseudo-time domain filter, where signal prior to the center of the last excitation pulse is excluded from the FID-referenced 2D signal, reduces propagation distortions along the ωt axis. It is demonstrated that 2DFT rephasing spectra cannot take advantage of an excitation-detection transformation that can eliminate propagation distortions in 2DFT relaxation spectra. Finally, the high optical density experimental 2DFT spectrum of rubidium vapor in argon buffer gas [J. Phys. Chem. A 2013, 117, 6279-6287] is quantitatively compared, in line width, in depth of peak splitting, and in coherent transient peak twisting, to a simulation with optical density higher than that reported.

  7. Initial global 2-D shielding analysis for the Advanced Neutron Source core and reflector

    SciTech Connect

    Bucholz, J.A.

    1995-08-01

    This document describes the initial global 2-D shielding analyses for the Advanced Neutron Source (ANS) reactor, the D{sub 2}O reflector, the reflector vessel, and the first 200 mm of light water beyond the reflector vessel. Flux files generated here will later serve as source terms in subsequent shielding analyses. In addition to reporting fluxes and other data at key points of interest, a major objective of this report was to document how these analyses were performed, the phenomena that were included, and checks that were made to verify that these phenomena were properly modeled. In these shielding analyses, the fixed neutron source distribution in the core was based on the `lifetime-averaged` spatial power distribution. Secondary gamma production cross sections in the fuel were modified so as to account intrinsically for delayed fission gammas in the fuel as well as prompt fission gammas. In and near the fuel, this increased the low-energy gamma fluxes by 50 to 250%, but out near the reflector vessel, these same fluxes changed by only a few percent. Sensitivity studies with respect to mesh size were performed, and a new 2-D mesh distribution developed after some problems were discovered with respect to the use of numerous elongated mesh cells in the reflector. All of the shielding analyses were performed sing the ANSL-V 39n/44g coupled library with 25 thermal neutron groups in order to obtain a rigorous representation of the thermal neutron spectrum throughout the reflector. Because of upscatter in the heavy water, convergence was very slow. Ultimately, the fission cross section in the various materials had to be artificially modified in order to solve this fixed source problem as an eigenvalue problem and invoke the Vondy error-mode extrapolation technique which greatly accelerated convergence in the large 2-D RZ DORT analyses. While this was quite effective, 150 outer iterations (over energy) were still required.

  8. 1D and 2D NMR studies of isobornyl acrylate - Methyl methacrylate copolymers

    NASA Astrophysics Data System (ADS)

    Khandelwal, Deepika; Hooda, Sunita; Brar, A. S.; Shankar, Ravi

    2011-10-01

    Isobornyl acrylate - methyl methacrylate (B/M) copolymers of different compositions were synthesized by atom transfer radical polymerization (ATRP) using methyl-2-bromopropionate as an initiator and PMDETA copper complex as catalyst under nitrogen atmosphere at 70 °C. 1H NMR spectrum was used to determine the compositions of copolymer. The copolymer compositions were then used to determine the reactivity ratios of monomers. Reactivity ratios of co-monomers in B/M copolymer, determined from linear Kelen-Tudos method (KT) and non linear Error-in-Variable Method (EVM), are rB = 0.41 ± 0.11, rM = 1.11 ± 0.33 and rB = 0.52, rM = 1.31 respectively. The complete resonance assignments of 1H and 13C{ 1H} NMR spectra were carried out with the help of Distortion less Enhancement by Polarization Transfer (DEPT), two-dimensional Heteronuclear Single Quantum Coherence (HSQC). 2D HSQC assignments were further confirmed by 2D Total Correlation Spectroscopy (TOCSY). The carbonyl carbon of B and M units and methyl carbon of M unit were assigned up to triad compositional and configurational sequences whereas β-methylene carbons were assigned up to tetrad compositional and configurational sequences. Similarly the methine carbon of B unit was assigned up to pentad level. 1,3 and 1,4 bond order couplings of carbonyl carbon and quaternary carbon resonances with methine, methylene and methyl protons were studied in detail using 2D Hetero Nuclear Multiple Bond Correlation (HMBC) spectra.

  9. Microphysical Analysis using Airborne 2-D Cloud and Precipitation Imaging Probe Data

    NASA Astrophysics Data System (ADS)

    Guy, N.; Jorgensen, D.; Witte, M.; Chuang, P. Y.; Black, R. A.

    2013-12-01

    The NOAA P-3 instrumented aircraft provided in-situ cloud and precipitation microphysical observations during the DYNAMO (Dynamics of the Madden-Julian Oscillation) field experiment. The Particle Measuring System 2D cloud (2D-C) and precipitation (2D-P) probes collected data for particles between 12.5 μm - 1.55 mm (25 μm resolution) and 100 μm - 6.2 mm (100 μm resolution), respectively. Spectra from each instrument were combined to provide a broad distribution of precipitation particle sizes. The 'method of moments' technique was used to analyze drop size distribution (DSD) spectra, which were modeled by fitting a three-parameter (slope, shape, and intercept) gamma distribution to the spectra. The characteristic shape of the mean spectrum compares to previous maritime measurements. DSD variability will be presented with respect to the temporal evolution of cloud populations during a Madden-Julian Oscillation (MJO) event, as well as in-situ aircraft vertical wind velocity measurements. Using the third and sixth moments, rainfall rate (R) and equivalent radar reflectivity factor (Z), respectively, were computed for each DSD. Linear regression was applied to establish a Z-R relationship for the data for the estimation of precipitation. The study indicated unique characteristics of microphysical processes for this region. These results are important to continue to define the cloud population characteristics in the climatological MJO region. Improved representation of the cloud characteristics on the microphysical scale will serve as a check to model parameterizations, helping to improve numerical simulations.

  10. FT-IR spectroscopy characterization of schwannoma: a case study

    NASA Astrophysics Data System (ADS)

    Ferreira, Isabelle; Neto, Lazaro P. M.; das Chagas, Maurilio José; Carvalho, Luís. Felipe C. S.; dos Santos, Laurita; Ribas, Marcelo; Loddi, Vinicius; Martin, Airton A.

    2016-03-01

    Schwannoma are rare benign neural neoplasia. The clinical diagnosis could be improved if novel optical techniques are performed. Among these techniques, FT-IR is one of the currently techniques which has been applied for samples discrimination using biochemical information with minimum sample preparation. In this work, we report a case of a schwannoma in the cervical region. A histological examination described a benign process. An immunohistochemically examination demonstrated positivity to anti-S100 protein antibody, indicating a diagnosis of schwannoma. The aim of this analysis was to characterize FT-IR spectrum of the neoplastic and normal tissue in the fingerprint (1000-1800 cm-1) and high wavenumber region (2800-3600 cm-1). The IR spectra were collect from tumor tissue and normal nerve samples by a FT-IR spectrophotometer (Spotlight Perkin Elmer 400, USA) with 64 scans, and resolution of 4 cm-1. A total of twenty spectra were recorded (10 from schwannoma and 10 from nerve). Multivariate Analysis was used to classify the data. Through average and standard deviation analysis we observed that the main spectral change occurs at ≍1600 cm-1 (amide I) and ≍1400 cm-1 (amide III) in the fingerprint region, and in CH2/CH3 protein-lipids and OH-water vibrations for the high wavenumber region. In conclusion, FT-IR could be used as a technique for schwannoma analysis helping to establish specific diagnostic.

  11. Electric field enhancement in a self-assembled 2D array of silver nanospheres

    SciTech Connect

    El-Khoury, Patrick Z. E-mail: wayne.hess@pnnl.gov; Gong, Yu; Joly, Alan G.; Abellan, Patricia; Browning, Nigel D.; Hess, Wayne P. E-mail: wayne.hess@pnnl.gov; Khon, Elena; Hu, Dehong; Zamkov, Mikhail; Evans, James E.

    2014-12-07

    We investigate the plasmonic properties of a self-assembled 2D array of Ag nanospheres (average particle diameter/inter-particle separation distance of 9/3.7 nm). The structures of the individual particles and their assemblies are characterized using high-resolution transmission electron microscopy (HR-TEM). The plasmonic response of the nanoparticle network is probed using two-photon photoemission electron microscopy (TP-PEEM). HR-TEM and TP-PEEM statistics reveal the structure and plasmonic response of the network to be homogeneous on average. This translates into a relatively uniform surface-enhanced Raman scattering (SERS) response from biphenyl,4-4{sup ′}-dithiol (BPDT) molecules adsorbed onto different sites of the network. Reproducible, bright, and low-background SERS spectra are recorded and assigned on the basis of density functional theory calculations in which BPDT is chemisorbed onto the vertex of a finite tetrahedral Ag cluster consisting of 20 Ag atoms. A notable agreement between experiment and theory allows us to rigorously account for the observable vibrational states of BPDT in the ∼200–2200 cm{sup −1} region of the spectrum. Finite difference time domain simulations further reveal that physical enhancement factors on the order of 10{sup 6} are attainable at the nanogaps formed between the silver nanospheres in the 2D array. Combined with modest chemical enhancement factors, this study paves the way for reproducible single molecule signals from an easily self-assembled SERS substrate.

  12. Application of 2-D simulations to hollow z-pinch implosions

    SciTech Connect

    Peterson, D.L.; Bowers, R.L.; Brownell, J.H.

    1997-12-01

    The application of simulations of z-pinch implosions should have at least two goals: first, to properly model the most important physical processes occurring in the pinch allowing for a better understanding of the experiments and second, provide a design capability for future experiments. Beginning with experiments fielded at Los Alamos on the Pegasus 1 and Pegasus 2 capacitor banks, the authors have developed a methodology for simulating hollow z-pinches in two dimensions which has reproduced important features of the measured experimental current drive, spectrum, radiation pulse shape, peak power and total radiated energy. This methodology employs essentially one free parameter, the initial level of the random density perturbations imposed at the beginning of the 2-D simulation, but in general no adjustments to other parameters are required. Currently the authors are applying this capability to the analysis of recent Saturn and PBFA-Z experiments. The code results provide insight into the nature of the pinch plasma prior to arrival on-axis, during thermalization and development after peak pinch time. Among other things, the simulation results provide an explanation for the production of larger amounts of radiated energy than would be expected from a simple slug-model kinetic energy analysis and the appearance of multiple peaks in the radiation power. The 2-D modeling has also been applied to the analysis of Saturn dynamic hohlraum experiments and is being used in the design of this and other Z-Pinch applications on PBFA-Z.

  13. Electric Field Enhancement in a Self-Assembled 2D Array of Silver Nanospheres

    SciTech Connect

    El-Khoury, Patrick Z.; Khon, Elena; Gong, Yu; Joly, Alan G.; Abellan, Patricia; Evans, James E.; Browning, Nigel D.; Hu, Dehong; Zamkov, Mikhail; Hess, Wayne P.

    2014-12-07

    We investigate the plasmonic properties of a self-assembled 2D array of Ag nanospheres (average particle diameter/inter-particle separation distance of ~9/~4 nm). The structures of the individual particles and their assemblies are characterized using high-resolution transmission electron microscopy (HR-TEM). The plasmonic response of the nanoparticle network is probed using two-photon photoemission electron microscopy (TP-PEEM). HR-TEM and TP-PEEM statistics reveal the structure and plasmonic response of the network to be homogeneous on average. This translates into a relatively uniform surface-enhanced Raman scattering (SERS) response from biphenyl,4-4’-dithiol (BPDT) molecules adsorbed onto different sites of the network. Bright and background free SERS spectra are recorded, assigned on the basis of density 2 functional theory calculations in which BPDT is chemisorbed onto the vertex of a finitie tetrahedral Ag cluster consisting of 20 Ag atoms. A remarkable agreement between experiment and theory allows us to rigorously account for the observable vibrational states of BPDT in the ~200-2200 cm-1 region of the spectrum. Finite difference time domain simulations further reveal that physical enhancement factors on the order of 106 are attainable at the nanogaps formed between the silver nanospheres in the 2D array. Combined with modest chemical enhancement factors, this study paves the way for reproducible single molecule signals from an easily self-assembled SERS substrate.

  14. Simulation of 2D Fields of Raindrop Size Distributions

    NASA Astrophysics Data System (ADS)

    Berne, A.; Schleiss, M.; Uijlenhoet, R.

    2008-12-01

    The raindrop size distribution (DSD hereafter) is of primary importance for quantitative applications of weather radar measurements. The radar reflectivity~Z (directly measured by radar) is related to the power backscattered by the ensemble of hydrometeors within the radar sampling volume. However, the rain rate~R (the flux of water to the surface) is the variable of interest for many applications (hydrology, weather forecasting, air traffic for example). Usually, radar reflectivity is converted into rain rate using a power law such as Z=aRb. The coefficients a and b of the Z-R relationship depend on the DSD. The variability of the DSD in space and time has to be taken into account to improve radar rain rate estimates. Therefore, the ability to generate a large number of 2D fields of DSD which are statistically homogeneous provides a very useful simulation framework that nicely complements experimental approaches based on DSD data, in order to investigate radar beam propagation through rain as well as radar retrieval techniques. The proposed approach is based on geostatistics for structural analysis and stochastic simulation. First, the DSD is assumed to follow a gamma distribution. Hence a 2D field of DSDs can be adequately described as a 2D field of a multivariate random function consisting of the three DSD parameters. Such fields are simulated by combining a Gaussian anamorphosis and a multivariate Gaussian random field simulation algorithm. Using the (cross-)variogram models fitted on data guaranties that the spatial structure of the simulated fields is consistent with the observed one. To assess its validity, the proposed method is applied to data collected during intense Mediterranean rainfall. As only time series are available, Taylor's hypothesis is assumed to convert time series in 1D range profile. Moreover, DSD fields are assumed to be isotropic so that the 1D structure can be used to simulate 2D fields. A large number of 2D fields of DSD parameters are

  15. 2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H{sub 2}O and HOD water at charged interfaces

    SciTech Connect

    Inoue, Ken-ichi; Singh, Prashant C.; Nihonyanagi, Satoshi; Tahara, Tahei; Yamaguchi, Shoichi

    2015-06-07

    Two-dimensional heterodyne-detected vibrational sum-frequency generation (2D HD-VSFG) spectroscopy is applied to study the ultrafast vibrational dynamics of water at positively charged aqueous interfaces, and 2D HD-VSFG spectra of cetyltrimethylammonium bromide (CTAB)/water interfaces in the whole hydrogen-bonded OH stretch region (3000 cm{sup −1} ≤ ω{sub pump} ≤ 3600 cm{sup −1}) are measured. 2D HD-VSFG spectrum of the CTAB/isotopically diluted water (HOD-D{sub 2}O) interface exhibits a diagonally elongated bleaching lobe immediately after excitation, which becomes round with a time constant of ∼0.3 ps due to spectral diffusion. In contrast, 2D HD-VSFG spectrum of the CTAB/H{sub 2}O interface at 0.0 ps clearly shows two diagonal peaks and their cross peaks in the bleaching region, corresponding to the double peaks observed at 3230 cm{sup −1} and 3420 cm{sup −1} in the steady-state HD-VSFG spectrum. Horizontal slices of the 2D spectrum show that the relative intensity of the two peaks of the bleaching at the CTAB/H{sub 2}O interface gradually change with the change of the pump frequency. We simulate the pump-frequency dependence of the bleaching feature using a model that takes account of the Fermi resonance and inhomogeneity of the OH stretch vibration, and the simulated spectra reproduce the essential features of the 2D HD-VSFG spectra of the CTAB/H{sub 2}O interface. The present study demonstrates that heterodyne detection of the time-resolved VSFG is critically important for studying the ultrafast dynamics of water interfaces and for unveiling the underlying mechanism.

  16. 2D OR NOT 2D: THE EFFECT OF DIMENSIONALITY ON THE DYNAMICS OF FINGERING CONVECTION AT LOW PRANDTL NUMBER

    SciTech Connect

    Garaud, Pascale; Brummell, Nicholas

    2015-12-10

    Fingering convection (otherwise known as thermohaline convection) is an instability that occurs in stellar radiative interiors in the presence of unstable compositional gradients. Numerical simulations have been used in order to estimate the efficiency of mixing induced by this instability. However, fully three-dimensional (3D) computations in the parameter regime appropriate for stellar astrophysics (i.e., low Prandtl number) are prohibitively expensive. This raises the question of whether two-dimensional (2D) simulations could be used instead to achieve the same goals. In this work, we address this issue by comparing the outcome of 2D and 3D simulations of fingering convection at low Prandtl number. We find that 2D simulations are never appropriate. However, we also find that the required 3D computational domain does not have to be very wide: the third dimension only needs to contain a minimum of two wavelengths of the fastest-growing linearly unstable mode to capture the essentially 3D dynamics of small-scale fingering. Narrow domains, however, should still be used with caution since they could limit the subsequent development of any large-scale dynamics typically associated with fingering convection.

  17. Solution conformation of 2-aminopurine (2-AP) dinucleotide determined by ultraviolet 2D fluorescence spectroscopy (UV-2D FS)

    PubMed Central

    Widom, Julia R.; Johnson, Neil P.; von Hippel, Peter H.; Marcus, Andrew H.

    2013-01-01

    We have observed the conformation-dependent electronic coupling between the monomeric subunits of a dinucleotide of 2-aminopurine (2-AP), a fluorescent analog of the nucleic acid base adenine. This was accomplished by extending two-dimensional fluorescence spectroscopy (2D FS) – a fluorescence-detected variation of 2D electronic spectroscopy – to excite molecular transitions in the ultraviolet (UV) regime. A collinear sequence of four ultrafast laser pulses centered at 323 nm was used to resonantly excite the coupled transitions of 2-AP dinucleotide. The phases of the optical pulses were continuously swept at kilohertz frequencies, and the ensuing nonlinear fluorescence was phase-synchronously detected at 370 nm. Upon optimization of a point-dipole coupling model to our data, we found that in aqueous buffer the 2-AP dinucleotide adopts an average conformation in which the purine bases are non-helically stacked (center-to-center distance R12 = 3.5 Å ± 0.5 Å, twist angle θ12 = 5° ± 5°), which differs from the conformation of such adjacent bases in duplex DNA. These experiments establish UV-2D FS as a method for examining the local conformations of an adjacent pair of fluorescent nucleotides substituted into specific DNA or RNA constructs, which will serve as a powerful probe to interpret, in structural terms, biologically significant local conformational changes within the nucleic acid framework of protein-nucleic acid complexes. PMID:24223491

  18. 2D or Not 2D: The Effect of Dimensionality on the Dynamics of Fingering Convection at Low Prandtl Number

    NASA Astrophysics Data System (ADS)

    Garaud, Pascale; Brummell, Nicholas

    2015-12-01

    Fingering convection (otherwise known as thermohaline convection) is an instability that occurs in stellar radiative interiors in the presence of unstable compositional gradients. Numerical simulations have been used in order to estimate the efficiency of mixing induced by this instability. However, fully three-dimensional (3D) computations in the parameter regime appropriate for stellar astrophysics (i.e., low Prandtl number) are prohibitively expensive. This raises the question of whether two-dimensional (2D) simulations could be used instead to achieve the same goals. In this work, we address this issue by comparing the outcome of 2D and 3D simulations of fingering convection at low Prandtl number. We find that 2D simulations are never appropriate. However, we also find that the required 3D computational domain does not have to be very wide: the third dimension only needs to contain a minimum of two wavelengths of the fastest-growing linearly unstable mode to capture the essentially 3D dynamics of small-scale fingering. Narrow domains, however, should still be used with caution since they could limit the subsequent development of any large-scale dynamics typically associated with fingering convection.

  19. Cloning and characterization of a novel human phosphatidic acid phosphatase type 2, PAP2d, with two different transcripts PAP2d_v1 and PAP2d_v2.

    PubMed

    Sun, Liyun; Gu, Shaohua; Sun, Yaqiong; Zheng, Dan; Wu, Qihan; Li, Xin; Dai, Jianfeng; Dai, Jianliang; Ji, Chaoneng; Xie, Yi; Mao, Yumin

    2005-04-01

    This study reports the cloning and characterization of a novel human phosphatidic acid phosphatase type 2 isoform cDNAs (PAP2d) from the foetal brain cDNA library. The PAP2d gene is localized on chromosome 1p21.3. It contains six exons and spans 112 kb of the genomic DNA. By large-scale cDNA sequencing we found two splice variants of PAP2d, PAP2d_v1 and PAP2d_v2. The PAP2d_v1 cDNA is 1722 bp in length and spans an open reading frame from nucleotide 56 to 1021, encoding a 321aa protein. The PAP2d_v2 cDNA is 1707 bp in length encoding a 316aa protein from nucleotide 56-1006. The PAP2d_v1 cDNA is 15 bp longer than the PAP2d_v2 cDNA in the terminal of the fifth exon and it creates different ORF. Both of the proteins contain a well-conserved PAP2 motif. The PAP2d_v1 is mainly expressed in human brain, lung, kidney, testis and colon, while PAP2d_v2 is restricted to human placenta, skeletal muscle, and kidney. The two splice variants are co-expressed only in kidney. PMID:16010976

  20. Cloning and characterization of a novel human phosphatidic acid phosphatase type 2, PAP2d, with two different transcripts PAP2d_v1 and PAP2d_v2.

    PubMed

    Sun, Liyun; Gu, Shaohua; Sun, Yaqiong; Zheng, Dan; Wu, Qihan; Li, Xin; Dai, Jianfeng; Dai, Jianliang; Ji, Chaoneng; Xie, Yi; Mao, Yumin

    2005-04-01

    This study reports the cloning and characterization of a novel human phosphatidic acid phosphatase type 2 isoform cDNAs (PAP2d) from the foetal brain cDNA library. The PAP2d gene is localized on chromosome 1p21.3. It contains six exons and spans 112 kb of the genomic DNA. By large-scale cDNA sequencing we found two splice variants of PAP2d, PAP2d_v1 and PAP2d_v2. The PAP2d_v1 cDNA is 1722 bp in length and spans an open reading frame from nucleotide 56 to 1021, encoding a 321aa protein. The PAP2d_v2 cDNA is 1707 bp in length encoding a 316aa protein from nucleotide 56-1006. The PAP2d_v1 cDNA is 15 bp longer than the PAP2d_v2 cDNA in the terminal of the fifth exon and it creates different ORF. Both of the proteins contain a well-conserved PAP2 motif. The PAP2d_v1 is mainly expressed in human brain, lung, kidney, testis and colon, while PAP2d_v2 is restricted to human placenta, skeletal muscle, and kidney. The two splice variants are co-expressed only in kidney.

  1. A Novel 2-D Coherent DOA Estimation Method Based on Dimension Reduction Sparse Reconstruction for Orthogonal Arrays

    PubMed Central

    Wang, Xiuhong; Mao, Xingpeng; Wang, Yiming; Zhang, Naitong; Li, Bo

    2016-01-01

    Based on sparse representations, the problem of two-dimensional (2-D) direction of arrival (DOA) estimation is addressed in this paper. A novel sparse 2-D DOA estimation method, called Dimension Reduction Sparse Reconstruction (DRSR), is proposed with pairing by Spatial Spectrum Reconstruction of Sub-Dictionary (SSRSD). By utilizing the angle decoupling method, which transforms a 2-D estimation into two independent one-dimensional (1-D) estimations, the high computational complexity induced by a large 2-D redundant dictionary is greatly reduced. Furthermore, a new angle matching scheme, SSRSD, which is less sensitive to the sparse reconstruction error with higher pair-matching probability, is introduced. The proposed method can be applied to any type of orthogonal array without requirement of a large number of snapshots and a priori knowledge of the number of signals. The theoretical analyses and simulation results show that the DRSR-SSRSD method performs well for coherent signals, which performance approaches Cramer–Rao bound (CRB), even under a single snapshot and low signal-to-noise ratio (SNR) condition. PMID:27649191

  2. A Novel 2-D Coherent DOA Estimation Method Based on Dimension Reduction Sparse Reconstruction for Orthogonal Arrays.

    PubMed

    Wang, Xiuhong; Mao, Xingpeng; Wang, Yiming; Zhang, Naitong; Li, Bo

    2016-01-01

    Based on sparse representations, the problem of two-dimensional (2-D) direction of arrival (DOA) estimation is addressed in this paper. A novel sparse 2-D DOA estimation method, called Dimension Reduction Sparse Reconstruction (DRSR), is proposed with pairing by Spatial Spectrum Reconstruction of Sub-Dictionary (SSRSD). By utilizing the angle decoupling method, which transforms a 2-D estimation into two independent one-dimensional (1-D) estimations, the high computational complexity induced by a large 2-D redundant dictionary is greatly reduced. Furthermore, a new angle matching scheme, SSRSD, which is less sensitive to the sparse reconstruction error with higher pair-matching probability, is introduced. The proposed method can be applied to any type of orthogonal array without requirement of a large number of snapshots and a priori knowledge of the number of signals. The theoretical analyses and simulation results show that the DRSR-SSRSD method performs well for coherent signals, which performance approaches Cramer-Rao bound (CRB), even under a single snapshot and low signal-to-noise ratio (SNR) condition. PMID:27649191

  3. 2D Seismic Reflection Data across Central Illinois

    SciTech Connect

    Smith, Valerie; Leetaru, Hannes

    2014-09-30

    In a continuing collaboration with the Midwest Geologic Sequestration Consortium (MGSC) on the Evaluation of the Carbon Sequestration Potential of the Cambro-Ordovician Strata of the Illinois and Michigan Basins project, Schlumberger Carbon Services and WesternGeco acquired two-dimensional (2D) seismic data in the Illinois Basin. This work included the design, acquisition and processing of approximately 125 miles of (2D) seismic reflection surveys running west to east in the central Illinois Basin. Schlumberger Carbon Services and WesternGeco oversaw the management of the field operations (including a pre-shoot planning, mobilization, acquisition and de-mobilization of the field personnel and equipment), procurement of the necessary permits to conduct the survey, post-shoot closure, processing of the raw data, and provided expert consultation as needed in the interpretation of the delivered product. Three 2D seismic lines were acquired across central Illinois during November and December 2010 and January 2011. Traversing the Illinois Basin, this 2D seismic survey was designed to image the stratigraphy of the Cambro-Ordovician sections and also to discern the basement topography. Prior to this survey, there were no regionally extensive 2D seismic data spanning this section of the Illinois Basin. Between the NW side of Morgan County and northwestern border of Douglas County, these seismic lines ran through very rural portions of the state. Starting in Morgan County, Line 101 was the longest at 93 miles in length and ended NE of Decatur, Illinois. Line 501 ran W-E from the Illinois Basin – Decatur Project (IBDP) site to northwestern Douglas County and was 25 miles in length. Line 601 was the shortest and ran N-S past the IBDP site and connected lines 101 and 501. All three lines are correlated to well logs at the IBDP site. Originally processed in 2011, the 2D seismic profiles exhibited a degradation of signal quality below ~400 millisecond (ms) which made

  4. Dealing confidently with IRS, Part I: Preparing for IRS audits.

    PubMed

    Holub, S F; Walker, S R

    1978-10-01

    With the IRS apparently making health care institutions the focus of a nationwide audit emphasis, hospital administrators will want to prepare themselves for confident handling of audits. Four types of audit procedures are explained, suggestions are made for getting a hospital ready for an audit, and strategies are suggested for maintaining control over the audit's progress.

  5. Detection of IR target by fusing multispectral IR data

    NASA Astrophysics Data System (ADS)

    Li, Liya; Qi, Meng; Gao, Xuhui

    2011-08-01

    Detection of the small target in clutter, usually regarded as singular points in the infrared image, is an important issue in infrared searching and tracking (IRST) system. Because of the far range of the target to the sensor, the stealth technology, the effects of inherent sensor noise and the phenomena of nature, the target is more difficult to be detected. Multispectral sensor system has been proved it could greatly improve detection of the small, hard-to-find targets by multispectral processing techniques (such as sensor or image fusion). Aiming at the problem of multispectral IR Target Detection, a kind method of the multispectral IR target detection is proposed, based on the existed detection systems. In this method, the image registration is done firstly to make the different sensors have a same scene. Then, a fusion rule, named as adaptive weighted voting theory, is developed to combine the target detection results from the different spectral sensors. The adaptive weighted voting theory can give the different weights, based on the different spectral IR characteristics, and these weights decide the detected target is identified as real target or background. The experimental results show that the proposed method can reduce the detection uncertainty and improve the detection performance. Compared with the single spectral detection results and the others fusion detection methods, it can decrease the lost alarm rate and the false alarm rate effectively. The proposed method has been employed in our IR surveillance system, and it is easy to be used in the various circumstances.

  6. New IR detectors pig-tailed with IR fibers

    NASA Astrophysics Data System (ADS)

    Artiouchenko, Viatcheslav G.; Chekanova, Galina V.; Lartsev, Ivan Y.; Lobachev, Vladimir A.; Nikitine, Mikhail S.

    2003-09-01

    New generation of Mercury-Cadmium-Telluride (MCT) high performance infrared radiation (IR) detectors with IR-fiber input has been developed and fabricated. This new product is originated from 25 years experience in MCT detectors and IR fiber optics technologies. Range of products includes single- and multi-element detectors designed for registration of optical signals in spectral range from 2 to 18 μm. Detectors design is integrated or modular and includes package, sensitive element, cooling system, operating temperature sensor, optical components such as narrow band-pass filter and/or lens and/or different kind of optical window, optical connection unit and fiber pig-tail or fiber cable. Cooling system options include thermoelectric cooler, long-holding time dewar filled with liquid nitrogen, Joule-Thomson micro-liquidizer and Stirling-cycle cooler. Registered infrared radiation is delivered to sensitive area of detector through either Polycrystalline InfraRed (PIR-) Fiber (4 - 18 μm) or Chalcogenide IR-glass (CIR-) Fiber (2 - 6 μm). Unique feature intrinsic to Hg1-xCdxTe (MCT) alloys to form continuous series of alloy compositions "x" with proportionally changed energy gap Eg(x,T) allows to tune spectral responsivity of detector sensitive element with ordered spectral range and hence to use every time the highest sensitive detector.

  7. Progress in 2D photonic crystal Fano resonance photonics

    NASA Astrophysics Data System (ADS)

    Zhou, Weidong; Zhao, Deyin; Shuai, Yi-Chen; Yang, Hongjun; Chuwongin, Santhad; Chadha, Arvinder; Seo, Jung-Hun; Wang, Ken X.; Liu, Victor; Ma, Zhenqiang; Fan, Shanhui

    2014-01-01

    In contrast to a conventional symmetric Lorentzian resonance, Fano resonance is predominantly used to describe asymmetric-shaped resonances, which arise from the constructive and destructive interference of discrete resonance states with broadband continuum states. This phenomenon and the underlying mechanisms, being common and ubiquitous in many realms of physical sciences, can be found in a wide variety of nanophotonic structures and quantum systems, such as quantum dots, photonic crystals, plasmonics, and metamaterials. The asymmetric and steep dispersion of the Fano resonance profile promises applications for a wide range of photonic devices, such as optical filters, switches, sensors, broadband reflectors, lasers, detectors, slow-light and non-linear devices, etc. With advances in nanotechnology, impressive progress has been made in the emerging field of nanophotonic structures. One of the most attractive nanophotonic structures for integrated photonics is the two-dimensional photonic crystal slab (2D PCS), which can be integrated into a wide range of photonic devices. The objective of this manuscript is to provide an in depth review of the progress made in the general area of Fano resonance photonics, focusing on the photonic devices based on 2D PCS structures. General discussions are provided on the origins and characteristics of Fano resonances in 2D PCSs. A nanomembrane transfer printing fabrication technique is also reviewed, which is critical for the heterogeneous integrated Fano resonance photonics. The majority of the remaining sections review progress made on various photonic devices and structures, such as high quality factor filters, membrane reflectors, membrane lasers, detectors and sensors, as well as structures and phenomena related to Fano resonance slow light effect, nonlinearity, and optical forces in coupled PCSs. It is expected that further advances in the field will lead to more significant advances towards 3D integrated photonics, flat

  8. 2D to 3D conversion implemented in different hardware

    NASA Astrophysics Data System (ADS)

    Ramos-Diaz, Eduardo; Gonzalez-Huitron, Victor; Ponomaryov, Volodymyr I.; Hernandez-Fragoso, Araceli

    2015-02-01

    Conversion of available 2D data for release in 3D content is a hot topic for providers and for success of the 3D applications, in general. It naturally completely relies on virtual view synthesis of a second view given by original 2D video. Disparity map (DM) estimation is a central task in 3D generation but still follows a very difficult problem for rendering novel images precisely. There exist different approaches in DM reconstruction, among them manually and semiautomatic methods that can produce high quality DMs but they demonstrate hard time consuming and are computationally expensive. In this paper, several hardware implementations of designed frameworks for an automatic 3D color video generation based on 2D real video sequence are proposed. The novel framework includes simultaneous processing of stereo pairs using the following blocks: CIE L*a*b* color space conversions, stereo matching via pyramidal scheme, color segmentation by k-means on an a*b* color plane, and adaptive post-filtering, DM estimation using stereo matching between left and right images (or neighboring frames in a video), adaptive post-filtering, and finally, the anaglyph 3D scene generation. Novel technique has been implemented on DSP TMS320DM648, Matlab's Simulink module over a PC with Windows 7, and using graphic card (NVIDIA Quadro K2000) demonstrating that the proposed approach can be applied in real-time processing mode. The time values needed, mean Similarity Structural Index Measure (SSIM) and Bad Matching Pixels (B) values for different hardware implementations (GPU, Single CPU, and DSP) are exposed in this paper.

  9. Human erythrocytes analyzed by generalized 2D Raman correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Wesełucha-Birczyńska, Aleksandra; Kozicki, Mateusz; Czepiel, Jacek; Łabanowska, Maria; Nowak, Piotr; Kowalczyk, Grzegorz; Kurdziel, Magdalena; Birczyńska, Malwina; Biesiada, Grażyna; Mach, Tomasz; Garlicki, Aleksander

    2014-07-01

    The most numerous elements of the blood cells, erythrocytes, consist mainly of two components: homogeneous interior filled with hemoglobin and closure which is the cell membrane. To gain insight into their specific properties we studied the process of disintegration, considering these two constituents, and comparing the natural aging process of human healthy blood cells. MicroRaman spectra of hemoglobin within the single RBC were recorded using 514.5, and 785 nm laser lines. The generalized 2D correlation method was applied to analyze the collected spectra. The time passed from blood donation was regarded as an external perturbation. The time was no more than 40 days according to the current storage limit of blood banks, although, the average RBC life span is 120 days. An analysis of the prominent synchronous and asynchronous cross peaks allow us to get insight into the mechanism of hemoglobin decomposition. Appearing asynchronous cross-peaks point towards globin and heme separation from each other, while synchronous shows already broken globin into individual amino acids. Raman scattering analysis of hemoglobin “wrapping”, i.e. healthy erythrocyte ghosts, allows for the following peculiarity of their behavior. The increasing power of the excitation laser induced alterations in the assemblage of membrane lipids. 2D correlation maps, obtained with increasing laser power recognized as an external perturbation, allows for the consideration of alterations in the erythrocyte membrane structure and composition, which occurs first in the proteins. Cross-peaks were observed indicating an asynchronous correlation between the senescent-cell antigen (SCA) and heme or proteins vibrations. The EPR spectra of the whole blood was analyzed regarding time as an external stimulus. The 2D correlation spectra points towards participation of the selected metal ion centers in the disintegration process.

  10. Recent update of the RPLUS2D/3D codes

    NASA Technical Reports Server (NTRS)

    Tsai, Y.-L. Peter

    1991-01-01

    The development of the RPLUS2D/3D codes is summarized. These codes utilize LU algorithms to solve chemical non-equilibrium flows in a body-fitted coordinate system. The motivation behind the development of these codes is the need to numerically predict chemical non-equilibrium flows for the National AeroSpace Plane Program. Recent improvements include vectorization method, blocking algorithms for geometric flexibility, out-of-core storage for large-size problems, and an LU-SW/UP combination for CPU-time efficiency and solution quality.

  11. Topology-Preserving Rigid Transformation of 2D Digital Images.

    PubMed

    Ngo, Phuc; Passat, Nicolas; Kenmochi, Yukiko; Talbot, Hugues

    2014-02-01

    We provide conditions under which 2D digital images preserve their topological properties under rigid transformations. We consider the two most common digital topology models, namely dual adjacency and well-composedness. This paper leads to the proposal of optimal preprocessing strategies that ensure the topological invariance of images under arbitrary rigid transformations. These results and methods are proved to be valid for various kinds of images (binary, gray-level, label), thus providing generic and efficient tools, which can be used in particular in the context of image registration and warping.

  12. Quantifying Therapeutic and Diagnostic Efficacy in 2D Microvascular Images

    NASA Technical Reports Server (NTRS)

    Parsons-Wingerter, Patricia; Vickerman, Mary B.; Keith, Patricia A.

    2009-01-01

    VESGEN is a newly automated, user-interactive program that maps and quantifies the effects of vascular therapeutics and regulators on microvascular form and function. VESGEN analyzes two-dimensional, black and white vascular images by measuring important vessel morphology parameters. This software guides the user through each required step of the analysis process via a concise graphical user interface (GUI). Primary applications of the VESGEN code are 2D vascular images acquired as clinical diagnostic images of the human retina and as experimental studies of the effects of vascular regulators and therapeutics on vessel remodeling.

  13. Efficient 2d full waveform inversion using Fortran coarray

    NASA Astrophysics Data System (ADS)

    Ryu, Donghyun; Kim, ahreum; Ha, Wansoo

    2016-04-01

    We developed a time-domain seismic inversion program using the coarray feature of the Fortran 2008 standard to parallelize the algorithm. We converted a 2d acoustic parallel full waveform inversion program with Message Passing Interface (MPI) to a coarray program and examined performance of the two inversion programs. The results show that the speed of the waveform inversion program using the coarray is slightly faster than that of the MPI version. The standard coarray lacks features for collective communication; however, it can be improved in following standards since it is introduced recently. The parallel algorithm can be applied for 3D seismic data processing.

  14. Transport Experiments on 2D Correlated Electron Physics in Semiconductors

    SciTech Connect

    Tsui, Daniel

    2014-03-24

    This research project was designed to investigate experimentally the transport properties of the 2D electrons in Si and GaAs, two prototype semiconductors, in several new physical regimes that were previously inaccessible to experiments. The research focused on the strongly correlated electron physics in the dilute density limit, where the electron potential energy to kinetic energy ratio rs>>1, and on the fractional quantum Hall effect related physics in nuclear demagnetization refrigerator temperature range on samples with new levels of purity and controlled random disorder.

  15. Quantum Oscillations in an Interfacial 2D Electron Gas.

    SciTech Connect

    Zhang, Bingop; Lu, Ping; Liu, Henan; Lin, Jiao; Ye, Zhenyu; Jaime, Marcelo; Balakirev, Fedor F.; Yuan, Huiqiu; Wu, Huizhen; Pan, Wei; Zhang, Yong

    2016-01-01

    Recently, it has been predicted that topological crystalline insulators (TCIs) may exist in SnTe and Pb1-xSnxTe thin films [1]. To date, most studies on TCIs were carried out either in bulk crystals or thin films, and no research activity has been explored in heterostructures. We present here the results on electronic transport properties of the 2D electron gas (2DEG) realized at the interfaces of PbTe/ CdTe (111) heterostructures. Evidence of topological state in this interfacial 2DEG was observed.

  16. 2D Magneto-Optical Trapping of Diatomic Molecules

    NASA Astrophysics Data System (ADS)

    Hummon, Matthew T.; Yeo, Mark; Stuhl, Benjamin K.; Collopy, Alejandra L.; Xia, Yong; Ye, Jun

    2013-04-01

    We demonstrate one- and two-dimensional transverse laser cooling and magneto-optical trapping of the polar molecule yttrium (II) oxide (YO). In a 1D magneto-optical trap (MOT), we characterize the magneto-optical trapping force and decrease the transverse temperature by an order of magnitude, from 25 to 2 mK, limited by interaction time. In a 2D MOT, we enhance the intensity of the YO beam and reduce the transverse temperature in both transverse directions. The approach demonstrated here can be applied to many molecular species and can also be extended to 3D.

  17. Cryogenic cavitating flow in 2D laval nozzle

    NASA Astrophysics Data System (ADS)

    Tani, Naoki; Nagashima, Toshio

    2003-05-01

    Cavitation is one of the troublesome problems in rocket turbo pumps, and since most of high-efficiency rocket propellants are cryogenic fluids, so called “thermodynamic effect” becomes more evident than in water. In the present study, numerical and experimental study of liquid nitrogen cavitation in 2D Laval nozzle was carried out, so that the influence of thermodynamic effect was examined. It was revealed that temperature and cavitation have strong inter-relationship with each other in thermo-sensitive cryogenic fluids.

  18. The 2d MIT: The Pseudogap and Fermi Liquid Theory

    NASA Astrophysics Data System (ADS)

    Castner, T. G.

    2005-06-01

    Fermi liquid theory for the 2d metal-insulator transition is extended to include the correlation gap in the density-of-states. The results are consistent with the scaling form g=gce[on(To/T)] at T larger than a characteristic T* ∝ xTc (Tc=Ec= mobility edge). The two-component model n1+nloc=n=nc(1+x) for n>nc is required and the theory explains the T-dependence of the data of Hanein et al. for p-type GaAs.

  19. 2-D scalable optical controlled phased-array antenna system

    NASA Astrophysics Data System (ADS)

    Chen, Maggie Yihong; Howley, Brie; Wang, Xiaolong; Basile, Panoutsopoulos; Chen, Ray T.

    2006-02-01

    A novel optoelectronically-controlled wideband 2-D phased-array antenna system is demonstrated. The inclusion of WDM devices makes a highly scalable system structure. Only (M+N) delay lines are required to control a M×N array. The optical true-time delay lines are combination of polymer waveguides and optical switches, using a single polymeric platform and are monolithically integrated on a single substrate. The 16 time delays generated by the device are measured to range from 0 to 175 ps in 11.6 ps. Far-field patterns at different steering angles in X-band are measured.

  20. Anomalous Hall Effect in a 2D Rashba Ferromagnet

    NASA Astrophysics Data System (ADS)

    Ado, I. A.; Dmitriev, I. A.; Ostrovsky, P. M.; Titov, M.

    2016-07-01

    Skew scattering on rare impurity configurations is shown to dominate the anomalous Hall effect in a 2D Rashba ferromagnet. The mechanism originates in scattering on rare impurity pairs separated by distances of the order of the Fermi wavelength. The corresponding theoretical description goes beyond the conventional noncrossing approximation. The mechanism provides the only contribution to the anomalous Hall conductivity in the most relevant metallic regime and strongly modifies previously obtained results for lower energies in the leading order with respect to impurity strength.