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Sample records for 2d ir correlation

  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. 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

  3. 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.

  4. 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.

  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. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. [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.

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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

  6. 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

  7. 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.

  8. 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

  9. 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

  10. 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.

  11. 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.

  12. 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

  13. Peak width issues with generalised 2D correlation NMR spectroscopy

    NASA Astrophysics Data System (ADS)

    Kirwan, Gemma M.; Adams, Michael J.

    2008-12-01

    Two-dimensional spectral correlation analysis is shown to be sensitive to fluctuations in spectral peak width as a function of perturbation variable. This is particularly significant where peak width fluctuations are of similar order of magnitude as the peak width values themselves and where changes in peak width are not random but are, for example, proportional to intensity. In such cases these trends appear in the asynchronous matrix as false peaks that serve to interfere with interpretation of the data. Complex, narrow band spectra such as provided by 1H NMR spectroscopy are demonstrated to be prone to such interference. 2D correlation analysis was applied to a series of NMR spectra corresponding to a commercial wine fermentation, in which the samples collected over a period of several days exhibit dramatic changes in concentration of minor and major components. The interference due to changing peak width effects is eliminated by synthesizing the recorded spectra using a constant peak width value prior to performing 2D correlation analysis.

  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. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. Enhanced detectability of small objects in correlated clutter using an improved 2-D adaptive lattice algorithm.

    PubMed

    Ffrench, P A; Zeidler, J H; Ku, W H

    1997-01-01

    Two-dimensional (2-D) adaptive filtering is a technique that can be applied to many image processing applications. This paper will focus on the development of an improved 2-D adaptive lattice algorithm (2-D AL) and its application to the removal of correlated clutter to enhance the detectability of small objects in images. The two improvements proposed here are increased flexibility in the calculation of the reflection coefficients and a 2-D method to update the correlations used in the 2-D AL algorithm. The 2-D AL algorithm is shown to predict correlated clutter in image data and the resulting filter is compared with an ideal Wiener-Hopf filter. The results of the clutter removal will be compared to previously published ones for a 2-D least mean square (LMS) algorithm. 2-D AL is better able to predict spatially varying clutter than the 2-D LMS algorithm, since it converges faster to new image properties. Examples of these improvements are shown for a spatially varying 2-D sinusoid in white noise and simulated clouds. The 2-D LMS and 2-D AL algorithms are also shown to enhance a mammogram image for the detection of small microcalcifications and stellate lesions.

  10. 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

  11. 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.

  12. Interpreting digit ratio (2D:4D)-behavior correlations: 2D:4D sex difference, stability, and behavioral correlates and their replicability in young children.

    PubMed

    Wong, Wang I; Hines, Melissa

    2016-02-01

    The popularity of using the ratio of the second to the fourth digit (2D:4D) to study influences of early androgen exposure on human behavior relies, in part, on a report that the ratio is sex-dimorphic and stable from age 2 years (Manning etal., 1998). However, subsequent research has rarely replicated this finding. Moreover, although 2D:4D has been correlated with many behaviors, these correlations are often inconsistent. Young children's 2D:4D-behavior correlations may be more consistent than those of older individuals, because young children have experienced fewer postnatal influences. To evaluate the usefulness of 2D:4D as a biomarker of prenatal androgen exposure in studies of 2D:4D-behavior correlations, we assessed its sex difference, temporal stability, and behavioral correlates over a 6- to 8-month period in 126, 2- to 3-year-old children, providing a rare same-sample replicability test. We found a moderate sex difference on both hands and high temporal stability. However, between-sex overlap and within-sex variability were also large. Only 3 of 24 correlations with sex-typed behaviors-scores on the Preschool Activities Inventory (PSAI), preference for a boy-typical toy, preference for a girl-typical toy, were significant and in the predicted direction, all of which involved the PSAI, partially confirming findings from another study. Correlation coefficients were larger for behaviors that showed larger sex differences. But, as in older samples, the overall pattern showed inconsistency across time, sex, and hand. Therefore, although sex-dimorphic and stable, 2D:4D-behavior correlations are no more consistent for young children than for older samples. Theoretical and methodological implications are discussed.

  13. 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.

  14. 2D-hyperfine sublevel correlation spectroscopy of tyrosyl radicals.

    PubMed

    Deligiannakis, Y; Ivancich, A; Rutherord, A W

    2002-04-01

    Hyperfine sublevel correlation (HYSCORE) spectroscopy has been used to study the tyrosyl radicals in Photosystem II and bovine liver catalase. The HYSCORE data allow a complete resolution of all the 1H hyperfine tensors of these radicals. The present work shows that the proper analysis of the HYSCORE data allows the complete assignment of the 1H-hyperfine tensors in tyrosine radicals and this offers an alternative experimental tool relative to ENDOR. PMID:11993467

  15. 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

  16. Bond Order Correlations in the 2D Hubbard Model

    NASA Astrophysics Data System (ADS)

    Moore, Conrad; Abu Asal, Sameer; Yang, Shuxiang; Moreno, Juana; Jarrell, Mark

    We use the dynamical cluster approximation to study the bond correlations in the Hubbard model with next nearest neighbor (nnn) hopping to explore the region of the phase diagram where the Fermi liquid phase is separated from the pseudogap phase by the Lifshitz line at zero temperature. We implement the Hirsch-Fye cluster solver that has the advantage of providing direct access to the computation of the bond operators via the decoupling field. In the pseudogap phase, the parallel bond order susceptibility is shown to persist at zero temperature while it vanishes for the Fermi liquid phase which allows the shape of the Lifshitz line to be mapped as a function of filling and nnn hopping. Our cluster solver implements NVIDIA's CUDA language to accelerate the linear algebra of the Quantum Monte Carlo to help alleviate the sign problem by allowing for more Monte Carlo updates to be performed in a reasonable amount of computation time. Work supported by the NSF EPSCoR Cooperative Agreement No. EPS-1003897 with additional support from the Louisiana Board of Regents.

  17. 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.

  18. 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.

  19. 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

  20. 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

    Water is ubiquitous in nature, but it exists as pure water infrequently. From the ocean to biology, water molecules interact with a wide variety of dissolved species. Many of these species are charged. In the ocean, water interacts with dissolved salts. In biological systems, water interacts with dissolved salts as well as charged amino acids, the zwitterionic head groups of membranes, and other biological groups that carry charges. Water plays a central role in a vast number of chemical processes because of its dynamic hydrogen-bond network. A water molecule can form up to four hydrogen bonds in an approximately tetrahedral arrangement. These hydrogen bonds are continually being broken, and new bonds are being formed on a picosecond time scale. The ability of the hydrogen-bond network of water to rapidly reconfigure enables water to accommodate and facilitate chemical processes. Therefore, the influence of charged species on water hydrogen-bond dynamics is important. Recent advances in ultrafast coherent infrared spectroscopy have greatly expanded our understanding of water dynamics. Two-dimensional infrared (2D IR) vibrational echo spectroscopy is providing new observables that yield direct information on the fast dynamics of molecules in their ground electronic state under thermal equilibrium conditions. The 2D IR vibrational echoes are akin to 2D nuclear magnetic resonance (NMR) but operate on time scales that are many orders of magnitude shorter. In a 2D IR vibrational echo experiment (see the Conspectus figure), three IR pulses are tuned to the vibrational frequency of interest, which in this case is the frequency of the hydroxyl stretching mode of water. The first two pulses "label" the initial molecular structures by their vibrational frequencies. The system evolves between pulses two and three, and the third pulse stimulates the emission of the vibrational echo pulse, which is the signal. The vibrational echo pulse is heterodyne, detected by combining it

  1. 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

  2. Two-dimensional (2D) correlation coefficient analyses of heavily overlapped near-infrared spectra.

    PubMed

    Sasić, Slobodan; Sato, Harumi; Shimoyama, Masahiko; Ozaki, Yukihiro

    2005-05-01

    Two-dimensional (2D) correlation coefficient analysis is employed to classify and characterize spectral variations among heavily overlapped near-infrared spectra of pellets and films of three kinds of polyethylene (PE), high-density (HD), low density (LD), and linear low-density (LLD) polyethylene, and five kinds of ivory signature seals. The sample-sample (SS) 2D correlation maps are used for classification while the wavenumber-wavenumber (WW) 2D correlation maps are used for determining spectral variation among the above materials. Both correlation maps are obtained by multiplying the original data with themselves. It is found that the NIR spectra of pellets and films of HD PE are clearly different from those of LD PE and LLD PE, while the NIR spectra of five kinds of ivory seals yield easily discernable squares in the SS correlation maps. The background variation is thought to be behind the differentiation of the PE samples because the WW correlation maps do not indicate appearance of new bands. The correlation results are compared with those of principal component analysis (PCA). This study is a novel application of 2D correlation coefficient analysis which reveals that a comprehensive description of demanding spectral systems is achievable by utterly simple mathematical means because 2D correlation maps are obtained via a single mathematical operation.

  3. 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

  4. 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

  5. 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.

  6. 2D:4D finger ratio positively correlates with total cerebral cortex in males.

    PubMed

    Darnai, Gergely; Plózer, Enikő; Perlaki, Gábor; Orsi, Gergely; Nagy, Szilvia Anett; Horváth, Réka; Schwarcz, Attila; Kovács, Norbert; Altbäcker, Anna; Janszky, József; Clemens, Zsófia

    2016-02-26

    Although there is evidence that the ratio of 2nd-4th digit length (2D:4D) correlates with prenatal testosterone level, psychological and health traits only two studies have assessed the relationship with brain morphological features. Here we investigated the association between the 2D:4D ratio and several brain subvolumes. Seventy-five subjects between the ages of 18 and 30 were included in the study. The length of the 2nd and 4th digits were measured with an electronic vernier caliper while MRI measurements were performed on a Siemens Magnetom Trio Tim (3T) system. Freesurfer software suite was used for volumetric segmentation. Finger ratio significantly positively correlated with total cerebral cortex, total cerebellar white matter and total cerebellar cortex in males but not in females. Our results indicate that prenatal testosterone, as estimated by the 2D:4D ratio has an effect on adult brain morphology in males. PMID:26780566

  7. A comment on the rank correlation merit function for 2D/3D registration

    NASA Astrophysics Data System (ADS)

    Figl, Michael; Bloch, Christoph; Birkfellner, Wolfgang

    2010-02-01

    Lots of procedures in computer assisted interventions register pre-interventionally generated 3D data sets to the intraoperative situation using fast and simply generated 2D images, e.g. from a C-Arm, a B-mode Ultrasound, etc. Registration is typically done by generating a 2D image out of the 3D data set, comparison to the original 2D image using a planar similarity measure and subsequent optimisation. As these two images can be very different, a lot of different comparison functions are in use. In a recent article Stochastic Rank Correlation, a merit function based on Spearman's rank correlation coefficient was presented. By comparing randomly chosen subsets of the images, the authors wanted to avoid the computational expense of sorting all the points in the image. In the current paper we show that, because of the limited grey level range in medical images, full image rank correlation can be computed almost as fast as Pearson's correlation coefficient. A run time estimation is illustrated with numerical results using a 2D Shepp-Logan phantom at different sizes, and a sample data set of a pig.

  8. 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

  9. Observation of spatial charge and spin correlations in the 2D Fermi-Hubbard model.

    PubMed

    Cheuk, Lawrence W; Nichols, Matthew A; Lawrence, Katherine R; Okan, Melih; Zhang, Hao; Khatami, Ehsan; Trivedi, Nandini; Paiva, Thereza; Rigol, Marcos; Zwierlein, Martin W

    2016-09-16

    Strong electron correlations lie at the origin of high-temperature superconductivity. Its essence is believed to be captured by the Fermi-Hubbard model of repulsively interacting fermions on a lattice. Here we report on the site-resolved observation of charge and spin correlations in the two-dimensional (2D) Fermi-Hubbard model realized with ultracold atoms. Antiferromagnetic spin correlations are maximal at half-filling and weaken monotonically upon doping. At large doping, nearest-neighbor correlations between singly charged sites are negative, revealing the formation of a correlation hole, the suppressed probability of finding two fermions near each other. As the doping is reduced, the correlations become positive, signaling strong bunching of doublons and holes, in agreement with numerical calculations. The dynamics of the doublon-hole correlations should play an important role for transport in the Fermi-Hubbard model. PMID:27634529

  10. 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.

  11. Gint2D-T2 correlation NMR of porous media

    NASA Astrophysics Data System (ADS)

    Zhang, Yan; Blümich, Bernhard

    2015-03-01

    The internal magnetic field gradient induced in porous media by magnetic susceptibility differences at material interfaces impacts diffusion measurements in particular at high magnetic field and can be used to probe the pore structure. Insight about the relationship between pore space and internal gradient Gint can be obtained from 2D Laplace NMR experiments. When measuring distributions of transverse relaxation times T2 in fluid filled porous media, relaxation and diffusion in internal gradients arise simultaneously and data are often interpreted with the assumption that one or the other parameter be constant throughout the sample. To examine this assumption we measure correlations of the distributions of Gint2D and T2 by 2D Laplace NMR for three different kinds of samples, glass beads with different bead diameters saturated with water, glass beads filled with oil and water, and a wet mortar sample. For the first two samples the cases where either the internal gradient or diffusion dominates were examined separately in order to better understand the relationship between Gint and D. These results are useful for assessing the impact of internal gradients and diffusion in unknown samples, such as the mortar sample. The experiments were performed at different magnetic field strengths corresponding to 300 MHz and 700 MHz 1H Larmor frequency to identify the impact of the magnetic field on the internal gradient. Subsequently, spatially resolved Gint2D-T2 maps were obtained to study the sample heterogeneity.

  12. Gint2D-T2 correlation NMR of porous media.

    PubMed

    Zhang, Yan; Blümich, Bernhard

    2015-03-01

    The internal magnetic field gradient induced in porous media by magnetic susceptibility differences at material interfaces impacts diffusion measurements in particular at high magnetic field and can be used to probe the pore structure. Insight about the relationship between pore space and internal gradient G(int) can be obtained from 2D Laplace NMR experiments. When measuring distributions of transverse relaxation times T(2) in fluid filled porous media, relaxation and diffusion in internal gradients arise simultaneously and data are often interpreted with the assumption that one or the other parameter be constant throughout the sample. To examine this assumption we measure correlations of the distributions of G(int)(2)D and T(2) by 2D Laplace NMR for three different kinds of samples, glass beads with different bead diameters saturated with water, glass beads filled with oil and water, and a wet mortar sample. For the first two samples the cases where either the internal gradient or diffusion dominates were examined separately in order to better understand the relationship between G(int) and D. These results are useful for assessing the impact of internal gradients and diffusion in unknown samples, such as the mortar sample. The experiments were performed at different magnetic field strengths corresponding to 300 MHz and 700 MHz (1)H Larmor frequency to identify the impact of the magnetic field on the internal gradient. Subsequently, spatially resolved Gint(2)D-T(2) maps were obtained to study the sample heterogeneity. PMID:25723135

  13. 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.

  14. 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

  15. 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.

  16. Evidence for a New Intermediate Phase in a Strongly Correlated 2D System near Wigner Crystallization

    NASA Astrophysics Data System (ADS)

    Gao, Xuan; Qiu, Richard; Goble, Nicholas; Serafin, Alex; Yin, Liang; Xia, Jian-Sheng; Sullivan, Neil; Pfeiffer, Loren; West, Ken

    How the two dimensional (2D) quantum Wigner crystal (WC) transforms into the metallic liquid phase remains an outstanding problem in physics. In theories considering the 2D WC to liquid transition in the clean limit, it was suggested that a number of intermediate phases might exist. We have studied the transformation between the metallic fluid phase and the low magnetic field reentrant insulating phase (RIP) which was interpreted as due to the WC [Qiu et al., PRL 108, 106404 (2012)], in a strongly correlated 2D hole system in GaAs quantum well with large interaction parameter rs (~20-30) and high mobility. Instead of a sharp transition, we found that increasing density (or lowering rs) drives the RIP into a state where the incipient RIP coexists with Fermi liquid. This apparent mixture phase intermediate between Fermi liquid and WC also exhibits a non-trivial temperature dependent resistivity behavior which can be qualitatively understood by the reversed melting of WC in the mixture, in analogy to the Pomeranchuk effect in the solid-liquid mixture of Helium-3. X.G. thanks NSF (DMR-0906415) for supporting work at CWRU. Experiments at the NHMFL High B/T Facility were supported by NSF Grant 0654118 and the State of Florida. L.P. thanks the Gordon and Betty Moore Foundation and NSF MRSEC (DMR-0819860) for support.

  17. 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.

  18. 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

  19. Correlating Structural and Electronic Degrees of Freedom in 2D Transition Metal Dichalcogenides

    NASA Astrophysics Data System (ADS)

    Tung, I.-Cheng; Zhang, Z.; Seyler, K. L.; Jones, A. M.; Clark, G.; Xiao, D.; Laanait, N.; Xu, X.; Wen, H.

    We have conducted a microscopic study of the interplay between structural and electronic degrees of freedom in two-dimensional (2D) transition metal dichalcogenide (TMD) monolayers, multilayers and heterostructures. Using the recently developed full field x-ray reflection interface microscopy with the photoluminescence microscopic probe capability at the Advanced Photon Source, we demonstrated the x-ray reflection imaging of a monolayer 2D material for the first time. The structural variation across an exfoliated WSe2 monolayer is quantified by interlayer spacing relative to the crystal substrate and the smoothness of the layer. This structural information is correlated with the electronic properties of TMDs characterized by the in-situ photoluminescence measurements. This work is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-SC0012509. The use of Advanced Photon Source is supported by U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-06CH11357.

  20. Exact solution of an anisotropic 2D random walk model with strong memory correlations

    NASA Astrophysics Data System (ADS)

    Cressoni, J. C.; Viswanathan, G. M.; da Silva, M. A. A.

    2013-12-01

    Over the last decade, there has been progress in understanding one-dimensional non-Markovian processes via analytic, sometimes exact, solutions. The extension of these ideas and methods to two and higher dimensions is challenging. We report the first exactly solvable two-dimensional (2D) non-Markovian random walk model belonging to the family of the elephant random walk model. In contrast to Lévy walks or fractional Brownian motion, such models incorporate memory effects by keeping an explicit history of the random walk trajectory. We study a memory driven 2D random walk with correlated memory and stops, i.e. pauses in motion. The model has an inherent anisotropy with consequences for its diffusive properties, thereby mixing the dominant regime along one dimension with a subdiffusive walk along a perpendicular dimension. The anomalous diffusion regimes are fully characterized by an exact determination of the Hurst exponent. We discuss the remarkably rich phase diagram, as well as several possible combinations of the independent walks in both directions. The relationship between the exponents of the first and second moments is also unveiled.

  1. Explicitly correlated Gaussian calculations of the {sup 2}D Rydberg states of the boron atom

    SciTech Connect

    Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik

    2012-08-14

    Accurate non-relativistic variational calculations are performed for the seven lowest members of the {sup 2}D Rydberg series (1s{sup 2}2s2p{sup 2}, and 1s{sup 2}2s{sup 2}nd, n= 3, Horizontal-Ellipsis , 8) of the boron atom. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian basis functions and the effect of the finite nuclear mass is directly included in the calculations allowing for determining the isotopic shifts of the energy levels. The Gaussian basis is optimized independently for each state with the aid of the analytic energy gradient with respect to the Gaussian parameters. The calculations represent the highest accuracy level currently achievable for the considered states. The computed energies are compared with the available experimental data.

  2. A 2D correlation Raman spectroscopy analysis of a human cataractous lens

    NASA Astrophysics Data System (ADS)

    Sacharz, Julia; Wesełucha-Birczyńska, Aleksandra; Paluszkiewicz, Czesława; Chaniecki, Piotr; Błażewicz, Marta

    2016-11-01

    This work is a continuation of our study of a cataractous human eye lens removed after phacoemulsification surgery. There are clear differences in the lens colors that allowed for distinguishing two opaque phases in the obtained biological material: the white- and yellow-phase. The Raman spectroscopy and 2D correlation spectroscopy method were used to trace a pathologically altered human cataract lens at a molecular level. Although the Raman spectra of these two phases are relatively similar, taking advantage of 2D correlation, and considering time as an external perturbation, the synchronous and asynchronous spectra were obtained showing completely different patterns. Prominent synchronous auto-peaks appear at 3340, 2920, 1736, 1665 and 1083 cm-1 for the white-, and at 2929 and 1670 cm-1 for the yellow phase. The white phase is characterized by intensive asynchronous peaks at -(2936, 3360), -(1650, 1674) and +(1620,1678). The modifications in the water contained in the white phase structure are ahead of the changes in the protein (CH3-groups), furthermore changes in β-conformation are asynchronous with respect to the α-structure. The yellow phase demonstrates asynchronous peaks: +(2857, 2928), +(1645,1673), +(1663, 1679), and +(1672,1707). These illustrate concomitant modifications in the β- and unordered conformation. Both forms of cataractous human eye lens, white- and yellow-phases, are degenerate forms of the eye lens proteins, both are arranged in a different way. The main differences are observed for the amide I, methyl, methylene and Osbnd H vibrational band region. The effect of Asp, Glu and Tyr amino acids in cataractous lens transformations was observed.

  3. Combining random forest and 2D correlation analysis to identify serum spectral signatures for neuro-oncology.

    PubMed

    Smith, Benjamin R; Ashton, Katherine M; Brodbelt, Andrew; Dawson, Timothy; Jenkinson, Michael D; Hunt, Neil T; Palmer, David S; Baker, Matthew J

    2016-06-01

    Fourier transform infrared (FTIR) spectroscopy has long been established as an analytical technique for the measurement of vibrational modes of molecular systems. More recently, FTIR has been used for the analysis of biofluids with the aim of becoming a tool to aid diagnosis. For the clinician, this represents a convenient, fast, non-subjective option for the study of biofluids and the diagnosis of disease states. The patient also benefits from this method, as the procedure for the collection of serum is much less invasive and stressful than traditional biopsy. This is especially true of patients in whom brain cancer is suspected. A brain biopsy is very unpleasant for the patient, potentially dangerous and can occasionally be inconclusive. We therefore present a method for the diagnosis of brain cancer from serum samples using FTIR and machine learning techniques. The scope of the study involved 433 patients from whom were collected 9 spectra each in the range 600-4000 cm(-1). To begin the development of the novel method, various pre-processing steps were investigated and ranked in terms of final accuracy of the diagnosis. Random forest machine learning was utilised as a classifier to separate patients into cancer or non-cancer categories based upon the intensities of wavenumbers present in their spectra. Generalised 2D correlational analysis was then employed to further augment the machine learning, and also to establish spectral features important for the distinction between cancer and non-cancer serum samples. Using these methods, sensitivities of up to 92.8% and specificities of up to 91.5% were possible. Furthermore, ratiometrics were also investigated in order to establish any correlations present in the dataset. We show a rapid, computationally light, accurate, statistically robust methodology for the identification of spectral features present in differing disease states. With current advances in IR technology, such as the development of rapid discrete

  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. 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.

  6. 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.

  7. 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

  8. Spatial Correlation of Rain Drop Size Distribution from Polarimetric Radar and 2D-Video Disdrometers

    NASA Technical Reports Server (NTRS)

    Thurai, Merhala; Bringi, Viswanathan; Gatlin, Patrick N.; Wingo, Matt; Petersen, Walter Arthur; Carey, Lawrence D.

    2011-01-01

    Spatial correlations of two of the main rain drop-size distribution (DSD) parameters - namely the median-volume diameter (Do) and the normalized intercept parameter (Nw) - as well as rainfall rate (R) are determined from polarimetric radar measurements, with added information from 2D video disdrometer (2DVD) data. Two cases have been considered, (i) a widespread, long-duration rain event in Huntsville, Alabama, and (ii) an event with localized intense rain-cells within a convection line which occurred during the MC3E campaign. For the first case, data from a C-band polarimetric radar (ARMOR) were utilized, with two 2DVDs acting as ground-truth , both being located at the same site 15 km from the radar. The radar was operated in a special near-dwelling mode over the 2DVDs. In the second case, data from an S-band polarimetric radar (NPOL) data were utilized, with at least five 2DVDs located between 20 and 30 km from the radar. In both rain event cases, comparisons of Do, log10(Nw) and R were made between radar derived estimates and 2DVD-based measurements, and were found to be in good agreement, and in both cases, the radar data were subsequently used to determine the spatial correlations For the first case, the spatial decorrelation distance was found to be smallest for R (4.5 km), and largest fo Do (8.2 km). For log10(Nw) it was 7.2 km (Fig. 1). For the second case, the corresponding decorrelation distances were somewhat smaller but had a directional dependence. In Fig. 2, we show an example of Do comparisons between NPOL based estimates and 1-minute DSD based estimates from one of the five 2DVDs.

  9. Abnormal expression levels of sMICA and NKG2D are correlated with poor prognosis in pancreatic cancer

    PubMed Central

    Chen, Jiong; Xu, Hong; Zhu, Xing-Xing

    2016-01-01

    Soluble major histocompatibility complex class I-related chain A molecules (sMICA) and natural-killer group 2 member D (NKG2D) not only correlate with tumorigenesis and progression, but also with tumor invasion and metastasis. In this study, we used immunohistochemistry to investigate the correlation and prognostic significance of the differential expression of sMICA and NKG2D in pancreatic carcinoma and paracarcinoma tissues from 70 patients with pancreatic carcinomas. The results showed that sMICA expression was significantly (P<0.05) higher in tumor tissues (67.1%) than that in adjacent nontumor tissues (31.4%), whereas NKG2D expression was significantly (P<0.001) lower in tumor tissues (32.9%) than that in adjacent nontumor tissues (60.0%). Spearman’s rank correlation test showed a negative correlation between the expression of sMICA and that of NKG2D (r=−0.676, P<0.001). Kaplan–Meier survival analysis showed that a high sMICA expression was significantly correlated with decreased disease-free survival (DFS) (P<0.001) and overall survival (OS) (P<0.001), while a high NKG2D expression was significantly associated with increased DFS (P=0.001) and OS (P=0.001) of the patients. Multivariate analysis showed that a high sMICA expression was an independent predictive factor for poor DFS (P<0.001) and OS (P=0.012); but low NKG2D expression was not an independent prognostic factor for poor DFS (P=0.238) and OS (P=0.574). In conclusion, our findings suggest that the expression levels of sMICA and NKG2D are abnormal and negatively correlated with one another in pancreatic carcinoma tissues; they may be considered as valuable biomarkers for the prognosis of pancreatic carcinoma. PMID:26730197

  10. Interactions in two-component liposomes studied by 2D correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Murawska, Agnieszka; Cieślik-Boczula, Katarzyna; Czarnik-Matusewicz, Bogusława

    2010-06-01

    The effect of dipping amphiphilic ICPANs (1-Alkylaminium, N-[2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]ethyl]-N,N-dimethyl-, bromide) homologues, characterized by varying alkyl chain length ( n = 8, 10, 12, and 16), into large multilamellar vesicles (MLVs) of dipalmitoylphosphatidylcholine (DPPC) was studied. Attenuated total reflectance infrared (ATR-IR) spectroscopy combined with 31P-NMR enabled observing a cut-off effect for the longest homologue. By employing two-dimensional correlation spectroscopy (2DCOS) for monitoring spectral changes induced by the heating process, detailed information about structural changes was obtained. They confirmed the substantial reorganization in the structure of the interfacial region in the ICPAN-C16/DPPC vesicles compared with the shorter homologues, where mainly the alkyl chains experience significant trans-to-gauche reorganization. Absorbance changes around 1400 cm -1 assigned to the symmetric deformation mode δsym ( +N(CH 3) 3) are a good marker of changes in vesicle shape and are sensitive to the percentage of DPPC molecules directly interacting with the surface of the ATR crystal. This study clearly demonstrates the potential of 2DCOS in investigating interactions in two-component liposomes.

  11. 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.

  12. 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.

  13. Moving-window 2D correlation spectroscopy in studies of fluphenazine-DPPC dehydrated film as a function of temperature

    NASA Astrophysics Data System (ADS)

    Szwed, Joanna; Cieślik-Boczula, Katarzyna; Czarnik-Matusewicz, Bogusława; Jaszczyszyn, Agata; Gąsiorowski, Kazimierz; Świątek, Piotr; Malinka, Wiesław

    2010-06-01

    The effect of incorporating fluphenazine (FPh) into the dipalmitoylphosphatidylcholine (DPPC) multibilayers was studied by means of two-dimensional correlation spectroscopy (2DCOS) applied to attenuated total reflection (ATR) infrared spectra. DPPC is used as a model membrane that mimics the organization of lipids in biological membranes and their interaction with FPh. ATR-IR spectra for both DPPC dry film alone and the film doped with FPh were recorded as a function of temperature to provide information about the interaction between FPh molecules and DPPC lipid. The chain-melting phase-transition temperature changes are strictly correlated with the conformational order of the lipid hydrocarbon chains. To gain deeper insight into the accompanying spectral changes, we employed moving-window 2D correlation spectroscopy. Subdividing all the measurements from 10 to 90 °C into 20° subsets enables a detailed identification of spectral features induced by embedding FPh into DPPC multilayers. Moving-window analysis of the power spectra for the ν asym,symCH 2, δ sCH 2, and δ rCH 2 vibrations provides evidence that FPh is embedded in the region between the bilayers, penetrating their hydrophilic part, which destabilizes the interchain interaction. Above 60 °C the FPh-DPPC system reaches the liquid crystalline phase with the well-established location of FPh. A further temperature increase to 90 °C has little effect on the intrachain conformational order and the packing character of the FPh-DPPC system in the liquid crystalline phase. In addition, FPh hinders the formation of large domains. Comparison of the moving-window analysis done by using slice spectra for DPPC and FPh-doped DPPC dry film for ν asym,symCH 2, νC dbnd O, and νPO2- shows that the interaction between the DPPC and FPh molecules is accompanied by very distinct spectral changes located in a both lower and narrower temperature range than those observed in pure DPPC film.

  14. Enhancement of long-range correlations in a 2D vortex lattice by an incommensurate 1D disorder potential

    NASA Astrophysics Data System (ADS)

    Guillamon, I.; Vieira, S.; Suderow, H.; Cordoba, R.; Sese, J.; de Teresa, J. M.; Ibarra, R.

    In two dimensional (2D) systems, theory has proposed that random disorder destroys long range correlations driving a transition to a glassy state. Here, I will discuss new insights into this issue obtained through the direct visualization of the critical behaviour of a 2D superconducting vortex lattice formed in a thin film with a smooth 1D thickness modulation. Using scanning tunneling microscopy at 0.1K, we have tracked the modification in the 2D vortex arrangements induced by the 1D thickness modulation while increasing the vortex density by three orders of magnitude. Upon increasing the field, we observed a two-step order-disorder transition in the 2D vortex lattice mediated by the appearance of dislocations and disclinations and accompanied by an increase in the local vortex density fluctuations. Through a detailed analysis of correlation functions, we find that the transition is driven by the incommensurate 1D thickness modulation. We calculate the critical points and exponents and find that they are well above theoretical expectation for random disorder. Our results show that long range 1D correlations in random potentials enhance the stability range of the ordered phase in a 2D vortex lattice. Work supported by Spanish MINECO, CIG Marie Curie Grant, Axa Research Fund and FBBVA.

  15. Application of 2D and 3D Digital Image Correlation on CO2-like altered carbonate

    NASA Astrophysics Data System (ADS)

    zinsmeister, Louis; Dautriat, Jérémie; Dimanov, Alexandre; Raphanel, Jean; Bornert, Michel

    2013-04-01

    In order to provide mechanical constitutive laws for reservoir monitoring during CO2 long term storage, we studied the mechanical properties of Lavoux limestone before and after a homogeneous alteration following the protocol of acid treatments defined by Egermann et al, (2006). The mechanical data have been analysed at the light of systematic microstructural investigations. Firstly, the alteration impact on the evolution of flow properties related to microstructural changes was studied at successive levels of alteration by classical petrophysical measurements of porosity and permeability (including NMR, mercury porosimetry and laser diffraction) and by observations of microstructures on thin sections and by SEM. Secondly, the mechanical properties of the samples were investigated by classical (macroscopic) triaxial and uniaxial tests and are discussed in terms of the structural modifications. The macroscopic tests indicate that the alteration weakens the material, according to the observed decrease of elastic moduli and Uniaxial Compressive Strengths, from 29MPa to 19MPa after 6 cycles of acid treatments. The study is further complemented by 2D full (mechanical) field measurements, thanks to Digital Image Correlation (DIC) performed on images acquired during the uniaxial tests. This technique allows for continuous quantitative micro-mechanical monitoring in terms of deformation history and localisation processes during compression. This technique was applied on both intact and altered materials and at different scales of observation: (i) cm-sized samples were compressed in a classical load frame and optically imaged, (ii) mm-sized samples were loaded with a miniaturized compression rig implemented within a Scanning Electron Microscope. At last, 3D full field measurements were performed by 3D-DIC on mm-sized samples, which were compressed "in-situ" an X-ray microtomograph thanks to a miniaturized triaxial cell allowing for confining pressures of up to 15 MPa. At

  16. 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.

  17. 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

  18. 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.

  19. Impact of Interface Roughness on the Metallic Transport of Strongly Correlated 2D Holes in GaAs Quantum Wells

    NASA Astrophysics Data System (ADS)

    Goble, Nicholas; Watson, John; Manfra, Michael; Gao, Xuan

    2014-03-01

    Understanding the non-monotonic behavior in the temperature dependent resistance, R(T) , of strongly correlated two-dimensional (2D) carriers in clean semiconductors has been a central issue in the studies of 2D metallic states and metal-insulator transitions. We have studied the transport of high mobility 2D holes in 20nm wide GaAs quantum wells with varying interface roughness by changing the Al fraction x in the AlxGa1-xAs barrier. Prior to this work, no comprehensive study of the non-monotonic resistance peak against controlled barrier characteristics has been conducted. We show that the shape of the electronic contribution to R(T) is qualitatively unchanged throughout all of our measurements, regardless of the percentage of Al in the barrier. It is observed that increasing x or short range interface roughness suppresses both the strength and characteristic temperature scale of the 2D metallicity, pointing to the distinct role of short range versus long range disorder in the 2D metallic transport in this 2D hole system with interaction parameter rs ~ 20. N.G. acknowledges the US DOE GAANN fellowship (P200A090276 & P200A070434). M.J.M. is supported by the Miller Family Foundation and the US DOE, Office of Basic Energy Sciences, DMS (DE-SC0006671). X.P.A.G thanks the NSF for funding support (DMR-0906415).

  20. 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.

  1. FT-Raman study of quinine aqueous solutions with varying pH: 2D correlation study

    NASA Astrophysics Data System (ADS)

    Wesełucha-Birczyńska, Aleksandra

    2007-01-01

    Quinine (C 20H 24N 2O 2) is one of the best known, for its antimalarial activity, Cinchona alkaloid. In the current study 2D correlation method was applied to analyze FT-Raman spectra of quinine aqueous solutions with varying pH, which was regarded as an external perturbation. Protonation appears to be the main cause leading to the emergence of cross peaks in the synchronous and asynchronous correlation maps. One should know that protonation process is an important step associated with quinine antimalarial activity. Methoxy group manifests its presence by creation of the respective correlation peaks and seems to be significant for quinine mode of action.

  2. 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.

  3. 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.

  4. Strongly Correlated 2D Quantum Phases with Cold Polar Molecules: Controlling the Shape of the Interaction Potential

    SciTech Connect

    Buechler, H. P.; Micheli, A.; Pupillo, G.; Zoller, P.; Demler, E.; Lukin, M.; Prokof'ev, N.

    2007-02-09

    We discuss techniques to tune and shape the long-range part of the interaction potentials in quantum gases of bosonic polar molecules by dressing rotational excitations with static and microwave fields. This provides a novel tool towards engineering strongly correlated quantum phases in combination with low-dimensional trapping geometries. As an illustration, we discuss the 2D superfluid-crystal quantum phase transition for polar molecules interacting via an electric-field-induced dipole-dipole potential.

  5. In vivo 1D and 2D correlation MR spectroscopy of the soleus muscle at 7T

    NASA Astrophysics Data System (ADS)

    Ramadan, Saadallah; Ratai, Eva-Maria; Wald, Lawrence L.; Mountford, Carolyn E.

    2010-05-01

    AimThis study aims to (1) undertake and analyse 1D and 2D MR correlation spectroscopy from human soleus muscle in vivo at 7T, and (2) determine T1 and T2 relaxation time constants at 7T field strength due to their importance in sequence design and spectral quantitation. MethodSix healthy, male volunteers were consented and scanned on a 7T whole-body scanner (Siemens AG, Erlangen, Germany). Experiments were undertaken using a 28 cm diameter detunable birdcage coil for signal excitation and an 8.5 cm diameter surface coil for signal reception. The relaxation time constants, T1 and T2 were recorded using a STEAM sequence, using the 'progressive saturation' method for the T1 and multiple echo times for T2. The 2D L-Correlated SpectroscopY (L-COSY) method was employed with 64 increments (0.4 ms increment size) and eight averages per scan, with a total time of 17 min. ResultsT1 and T2 values for the metabolites of interest were determined. The L-COSY spectra obtained from the soleus muscle provided information on lipid content and chemical structure not available, in vivo, at lower field strengths. All molecular fragments within multiple lipid compartments were chemically shifted by 0.20-0.26 ppm at this field strength. 1D and 2D L-COSY spectra were assigned and proton connectivities were confirmed with the 2D method. ConclusionIn vivo 1D and 2D spectroscopic examination of muscle can be successfully recorded at 7T and is now available to assess lipid alterations as well as other metabolites present with disease. T1 and T2 values were also determined in soleus muscle of male healthy volunteers.

  6. Stochastic rank correlation: A robust merit function for 2D/3D registration of image data obtained at different energies

    PubMed Central

    Birkfellner, Wolfgang; Stock, Markus; Figl, Michael; Gendrin, Christelle; Hummel, Johann; Dong, Shuo; Kettenbach, Joachim; Georg, Dietmar; Bergmann, Helmar

    2010-01-01

    In this article, the authors evaluate a merit function for 2D/3D registration called stochastic rank correlation (SRC). SRC is characterized by the fact that differences in image intensity do not influence the registration result; it therefore combines the numerical advantages of cross correlation (CC)-type merit functions with the flexibility of mutual-information-type merit functions. The basic idea is that registration is achieved on a random subset of the image, which allows for an efficient computation of Spearman’s rank correlation coefficient. This measure is, by nature, invariant to monotonic intensity transforms in the images under comparison, which renders it an ideal solution for intramodal images acquired at different energy levels as encountered in intrafractional kV imaging in image-guided radiotherapy. Initial evaluation was undertaken using a 2D/3D registration reference image dataset of a cadaver spine. Even with no radiometric calibration, SRC shows a significant improvement in robustness and stability compared to CC. Pattern intensity, another merit function that was evaluated for comparison, gave rather poor results due to its limited convergence range. The time required for SRC with 5% image content compares well to the other merit functions; increasing the image content does not significantly influence the algorithm accuracy. The authors conclude that SRC is a promising measure for 2D/3D registration in IGRT and image-guided therapy in general. PMID:19746775

  7. Superconducting correlations and thermodynamic properties in 2D square and triangular t-J model

    NASA Astrophysics Data System (ADS)

    Ogata, Masao

    2006-03-01

    Equal-time superconducting correlation functions of the two-dimensional t-J model on the square lattice are studied using high-temperature expansion method.[1] The sum of the pairing correlation, its spatial dependence and correlation length are obtained down to T ˜0.2t. By comparison of single-particle contributions in the correlation functions, we find effective attractive interactions between quasi-particles in dx^2-y^2-wave channel. It is shown that d-wave correlation grows rapidly at low temperatures for the doping 0.1 < δ< 0.5. The temperature for this growth is roughly scaled by J/2. This is in sharp contrast to the Hubbard model in a weak or intermediate coupling region, where there are few numerical evidences of superconductivity. We also study the possible d- and f-wave pairing in the triangular t-J model.[2] When t>0 with hole doping, a rapid growth of effective d-wave paring interaction is found that indicates the resonating-valence-bond superconductivity. In contrast, when t<0, where the ferromagnetic- and antiferromagnetic correlation compete, correlation lengths of the f-wave triplet paring tends to diverge around δ=0.6, although its effective interaction is small. This result is compared and discussed with the recently discovered superconductor, NaxCoO2.yH2O, where Co atoms form a triangular lattice. Specific heat in low temperatures are also obtained in the high-temperature expansion method. We will discuss that the doping dependence of the specific heat coefficient, γ, agrees with experimental data. [1] T. Koretsune and M. Ogata, J. Phys. Soc. Japan 74, 1390 (2005). [2] T. Koretsune and M. Ogata, Phys. Rev. Lett. 89, 116401 (2002), and Phys. Rev. B72, 134513 (2005).

  8. HyperSPASM NMR: A New Approach to Single-Shot 2D Correlations on DNP-Enhanced Samples

    PubMed Central

    Donovan, Kevin J.; Frydman, Lucio

    2016-01-01

    Dissolution DNP experiments are limited to a single or at most a few scan, before the non-Boltzmann magnetization has been. This makes it impractical to record 2D NMR data by conventional, t1-incremented schemes. Here a new approach termed HyperSPASM to establish 2D heteronuclear correlations in a single scan is reported, aimed at dealing with this kind of challenge. The HyperSPASM experiment relies on imposing an amplitude-modulation of the data by a single Δt1 indirect-domain evolution time, and subsequently monitoring the imparted encoding on separate echo and the anti-echo pathway signals within a single continuous acquisition. This is implemented via the use of alternating, switching, coherence selection gradients. As a result of these manipulations the phase imparted by a heteronucleus over its indirect domain evolution can be accurately extracted, and 2D data unambiguously reconstructed with a single-shot excitation. The nature of this sequence makes the resulting experiment particularly well suited for the collecting indirectly-detected HSQC data on hyperpolarized samples. The potential of the ensuing “HyperSPASM” method is exemplified with natural-abundance hyperpolarized correlations on model systems. PMID:23159821

  9. Design and testing of space-domain minimum average correlation energy (SMACE) filters for 2-D acousto-optic correlators

    SciTech Connect

    Connelly, J.M.; Vijaya Kumar, B.V.K. ); Molley, P.A.; Stalker, K.T.; Kast, B.A. )

    1991-01-01

    Two-dimensional Acousto-optic (AO) correlators differ from the frequency plane correlators in that multiplying, shifting, and adding, rather than Fourier transforming are used to obtain the correlations. Thus, many of the available composite filter design techniques are not aimed at designing filters for use in AO correlators since they yield frequency-domain functions. In this paper, a method is introduced for designing filter impulse responses of arbitrary extents for implementation on AO correlators. These filters are designed to yield sharp correlation peaks. Simulation results are included to illustrate the viability of the proposed approach. Also included are some initial results from the first successful use of grey-level composite filters on an AO correlator. 12 refs,. 14 figs., 3 tabs.

  10. Multielectron Correlation in High-Harmonic Generation: A 2D Model Analysis

    SciTech Connect

    Sukiasyan, Suren; McDonald, Chris; Destefani, Carlos; Brabec, Thomas; Ivanov, Misha Yu.

    2009-06-05

    We analyze the role of multielectron dynamics in high-harmonic generation spectroscopy, using an example of a two-electron system. We identify and systematically quantify the importance of correlation and exchange effects. One of the main sources for correlation is identified to be the polarization of the ion by the recombining continuum electron. This effect, which plays an important qualitative and quantitative role, seriously undermines the validity of the standard approaches to high-harmonic generation, which ignore the contribution of excited ionic states to the radiative recombination of the continuum electron.

  11. Anisotropic Power Law Strain Correlations in Sheared Amorphous 2D Solids

    NASA Astrophysics Data System (ADS)

    Maloney, C. E.; Robbins, M. O.

    2009-06-01

    The local deformation of steadily sheared two-dimensional Lennard-Jones glasses is studied via computer simulations at zero temperature. In the quasistatic limit, spatial correlations in the incremental strain field are highly anisotropic. The data show power law behavior with a strong angular dependence of the scaling exponent, and the strongest correlations along the directions of maximal shear stress. These results support the notion that the jamming transition at the onset of flow is critical, but suggest unusual critical behavior. The predicted behavior is testable through experiments on sheared amorphous materials such as bubble rafts, foams, emulsions, granular packings, and other systems where particle displacements can be tracked.

  12. Anisotropic Power Law Strain Correlations in Sheared Amorphous 2D Solids

    SciTech Connect

    Maloney, C. E.; Robbins, M. O.

    2009-06-05

    The local deformation of steadily sheared two-dimensional Lennard-Jones glasses is studied via computer simulations at zero temperature. In the quasistatic limit, spatial correlations in the incremental strain field are highly anisotropic. The data show power law behavior with a strong angular dependence of the scaling exponent, and the strongest correlations along the directions of maximal shear stress. These results support the notion that the jamming transition at the onset of flow is critical, but suggest unusual critical behavior. The predicted behavior is testable through experiments on sheared amorphous materials such as bubble rafts, foams, emulsions, granular packings, and other systems where particle displacements can be tracked.

  13. RADIO MONITORING OF THE PERIODICALLY VARIABLE IR SOURCE LRLL 54361: NO DIRECT CORRELATION BETWEEN THE RADIO AND IR EMISSIONS

    SciTech Connect

    Forbrich, Jan; Rodríguez, Luis F.; Palau, Aina; Zapata, Luis A.; Muzerolle, James; Gutermuth, Robert A.

    2015-11-20

    LRLL 54361 is an infrared source located in the star-forming region IC 348 SW. Remarkably, its infrared luminosity increases by a factor of 10 over roughly one week every 25.34 days. To understand the origin of these remarkable periodic variations, we obtained sensitive 3.3 cm JVLA radio continuum observations of LRLL 54361 and its surroundings in six different epochs: three of them during the IR-on state and three during the IR-off state. The radio source associated with LRLL 54361 remained steady and did not show a correlation with the IR variations. We suggest that the IR is tracing the results of fast (with a timescale of days) pulsed accretion from an unseen binary companion, while the radio traces an ionized outflow with an extent of ∼100 AU that smooths out the variability over a period of the order of a year. The average flux density measured in these 2014 observations, 27 ± 5 μJy, is about a factor of two less than that measured about 1.5 years before, 53 ± 11 μJy, suggesting that variability in the radio is present, but over larger timescales than in the IR. We discuss other sources in the field, in particular two infrared/X-ray stars that show rapidly varying gyrosynchrotron emission.

  14. QCD prediction of jet structure in 2D trigger-associated momentum correlations and implications for multiple parton interactions

    NASA Astrophysics Data System (ADS)

    Trainor, Thomas A.

    2015-03-01

    The expression "multiple parton interactions" (MPI) denotes a conjectured QCD mechanism representing contributions from secondary (semi)hard parton scattering to the transverse azimuth region (TR) of jet-triggered p-p collisions. MPI is an object of underlying-event (UE) studies that consider variation of TR nch or pt yields relative to a trigger condition (leading hadron or jet pt). An alternative approach is 2D trigger-associated (TA) correlations on hadron transverse momentum pt or rapidity yt in which all hadrons from all p-p events are included. Based on a two-component (soft+hard) model (TCM) of TA correlations a jet-related TA hard component is isolated. Contributions to the hard component from the triggered dijet and from secondary dijets (MPI) can be distinguished, including their azimuth dependence relative to the trigger direction. Measured e+-e- and p-p¯ fragmentation functions and a minimum-bias jet spectrum from 200 GeV p-p¯ collisions are convoluted to predict the 2D hard component of TA correlations as a function of p-p collision multiplicity. The agreement between QCD predictions and TA correlation data is quantitative, confirming a dijet interpretation for the TCM hard component. The TA azimuth dependence is inconsistent with conventional UE assumptions.

  15. 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

  16. Revisiting the Anderson Model with Power-Law Correlated Disorder in 1D and 2D

    NASA Astrophysics Data System (ADS)

    Petersen, Greg; Sandler, Nancy

    2011-03-01

    The dimensionality of a disordered system directly affects the critical energy where a localization/delocalization transition occurs. In non-interacting systems with uncorrelated disorder, it is widely known that all states in one-dimension are localized. However, for some correlations there exist transition energies similar to mobility edges or small subsets of extended states that are robust against disorder. In this talk, we will present results on the diffusion of a wavepacket in a power-law correlated random potential of the form < V (r) V (0) > =1/(a + r)α . We also report results for the participation ratio Pr =1/N 2 < |ai |4 > . Preliminary results for 1D chains support the existence of a mobility edge near the band center. Square and graphene lattices will also be discussed. This work has been supported by the NSF-PIRE mwn/ciam and NSF Grant DMR-0710581.

  17. Four divalent transition metal carboxyarylphosphonate compounds: Hydrothermal synthesis, structural chemistry and generalized 2D FTIR correlation spectroscopy studies

    NASA Astrophysics Data System (ADS)

    Lei, Ran; Chai, Xiaochuan; Mei, Hongxin; Zhang, Hanhui; Chen, Yiping; Sun, Yanqiong

    2010-07-01

    Four divalent transition metal carboxyarylphosphonates, [Ni(4,4'-bipy)H 2L 1(HL 1) 2(H 2O) 2]·2H 2O 1, [Ni 2(4,4'-bipy)(L 2)(OH)(H 2O) 2]·3H 2O 2, Mn(phen) 2(H 2L 1) 23 and Mn(phen)(HL 2) 4 (H 3L 1= p-H 2O 3PCH 2-C 6H 4-COOH, H 3L 2= m-H 2O 3PCH 2-C 6H 4-COOH, 4,4'-bipy=4,4'-bipyridine, phen=1,10-phenanthroline) were synthesized under hydrothermal conditions. 1 features 1D linear chains built from Ni(II) ions bridging 4,4'-bipy. In 2, neighboring Ni 4 cluster units are connected by pairs of H 3L 2 ligands to form 1D double-crankshaft chains, which are interconnected by pairs of 4,4'-bipy into 2D sheets. 3 exhibits 2D supramolecular layers via the R 22(8) ringed hydrogen bonding units. 4 has 1D ladderlike chains, in which the 4-membered rings are cross-linked by the organic moieties of the H 3L 2 ligands. Additionally, 2D FTIR correlation analysis is applied with thermal and magnetic perturbation to clarify the structural changes of functional groups from H 3L 1 and H 3L 2 ligands in the compounds more efficiently.

  18. A Comparison of 1D and 2D (Unbiased) Experimental Methods for Measuring CSAsolarDD Cross-Correlated Relaxation

    NASA Astrophysics Data System (ADS)

    Batta, Gy.; Kövér, K. E.; Kowalewski, J.

    1999-01-01

    Conventional and enhanced 1D experiments and different NOESY experiments (the 2D unbiased method) were performed for measuring CSA/DD cross-correlated relaxation on trehalose, a compound which could be approximated as a spherical top, and on simple model compounds comprisingC3vsymmetry (CHCl3, triphenylsilane (TPSi)). The comparison gives experimental evidence for the equivalence of the methods within the limits of the two-spin approach. 1D data are evaluated with both the simple initial rate and the Redfield relaxation matrix approach. The 2D data are obtained from the so-called transfer matrix using the Perrin-Gipe eigenvalue/eigenvector method. For the improved performance of the 2D method, anX-filtered (HHH) NOESY is suggested at the natural abundance of13C (or other dilute, low γ species). Also, experimental parameters crucial for reliable CSA data are tested (e.g., the impact of insufficient relaxation delay). Error estimation is carried out for fair comparison of methods. Revised liquid state1H and13C (29Si) CSA data are presented for chloroform and TPSi.

  19. Correlation between the neighborhood and the velocity of a bead in a 2D non-brownian suspension

    NASA Astrophysics Data System (ADS)

    Rouyer, Florence; Martin, Jerome; Salin, Dominique

    2000-03-01

    We quantitatively analyze the correlation between the dynamic of one sphere and its neighborhood in a 2D fluidized suspension of macroscopic spheres. It appears that both the radial and the orientational distribution of spheres around a referenced one clearly depend on wether this particle flows upwards or downwards. We then look at the dynamics of groups of spheres, in order to adress the question: can we analyze this dynamics of our monodisperse suspension as resulting from its local polydispersivity due to these groups?

  20. Importance of the Correlation between Width and Length in the Shape Analysis of Nanorods: Use of a 2D Size Plot To Probe Such a Correlation.

    PubMed

    Zhao, Zhihua; Zheng, Zhiqin; Roux, Clément; Delmas, Céline; Marty, Jean-Daniel; Kahn, Myrtil L; Mingotaud, Christophe

    2016-08-22

    Analysis of nanoparticle size through a simple 2D plot is proposed in order to extract the correlation between length and width in a collection or a mixture of anisotropic particles. Compared to the usual statistics on the length associated with a second and independent statistical analysis of the width, this simple plot easily points out the various types of nanoparticles and their (an)isotropy. For each class of nano-objects, the relationship between width and length (i.e., the strong or weak correlations between these two parameters) may suggest information concerning the nucleation/growth processes. It allows one to follow the effect on the shape and size distribution of physical or chemical processes such as simple ripening. Various electron microscopy pictures from the literature or from the authors' own syntheses are used as examples to demonstrate the efficiency and simplicity of the proposed 2D plot combined with a multivariate analysis.

  1. Two-dimensional (2D) Chemiluminescence (CL) correlation spectroscopy for studying thermal oxidation of isotactic polypropylene (iPP)

    NASA Astrophysics Data System (ADS)

    Shinzawa, Hideyuki; Hagihara, Hideaki; Suda, Hiroyuki; Mizukado, Jyunji

    2016-11-01

    Application of the two-dimensional (2D) correlation spectroscopy is extended to Chemiluminescence (CL) spectra of isotactic polypropylene (iPP) under thermally induced oxidation. Upon heating, the polymer chains of the iPP undergoes scissoring and fragmentation to develop several intermediates. While different chemical species provides the emission at different wavelength regions, entire feature of the time-dependent CL spectra of the iPP samples were complicated by the presence of overlapped contributions from singlet oxygen (1O2) and carbonyl species within sample. 2D correlation spectra showed notable enhancement of the spectral resolution to provide penetrating insight into the thermodynamics of the polymer system. For example, the, oxidation induce scissoring and fragmentation of the polymer chains to develop the carbonyl group. Further reaction results in the consumption of the carbonyl species and subsequent production of different 1O2 species each developed in different manner. Consequently, key information on the thermal oxidation can be extracted in a surprisingly simple manner without any analytical expression for the actual response curves of spectral intensity signals during the reaction.

  2. SU-E-T-422: Correlation Between 2D Passing Rates and 3D Dose Differences for Pretreatment VMAT QA

    SciTech Connect

    Jin, X; Xie, C

    2014-06-01

    Purpose: Volumetric modulated arc therapy (VMAT) quality assurance (QA) is typically using QA methods and action levels taken from fixedbeam intensity-modulated radiotherapy (IMRT) QA methods. However, recent studies demonstrated that there is no correlation between the percent gamma passing rate (%GP) and the magnitude of dose discrepancy between the planned dose and the actual delivered dose for IMRT. The purpose of this study is to investigate whether %GP is correlated with clinical dosimetric difference for VMAT. Methods: Twenty nasopharyngeal cancer (NPC) patients treated with dual-arc simultaneous integrated boost VMAT and 20 esophageal cancer patients treated with one-arc VMAT were enrolled in this study. Pretreatment VMAT QA was performed by a 3D diode array ArcCheck. Acceptance criteria of 2%/2mm, 3%/3mm, and 4%/4mm were applied for 2D %GP. Dose values below 10% of the per-measured normalization maximum dose were ignored.Mean DVH values obtained from 3DVH software and TPS were calculated and percentage dose differences were calculated. Statistical correlation between %GP and percent dose difference was studied by using Pearson correlation. Results: The %GP for criteria 2%/2mm, 3%/3mm, and 4%/4mm were 82.33±4.45, 93.47±2.31, 97.13±2.41, respectively. Dose differences calculated from 3DVH and TPS for beam isocenter, mean dose of PTV, maximum dose of PTV, D2 of PTV and D98 of PTV were -1.04±3.24, -0.74±1.71, 2.92±3.62, 0.89±3.29, -1.46±1.97, respectively. No correction were found between %GP and dose differences. Conclusion: There are weak correlations between the 2D %GP and dose differences calculated from 3DVH. The %GP acceptance criteria of 3%/3mm usually applied for pretreatment QA of IMRT and VMAT is not indicating strong clinical correlation with 3D dose difference. 3D dose reconstructions on patient anatomy may be necessary for physicist to predict the accuracy of delivered dose for VMAT QA.

  3. Four divalent transition metal carboxyarylphosphonate compounds: Hydrothermal synthesis, structural chemistry and generalized 2D FTIR correlation spectroscopy studies

    SciTech Connect

    Lei Ran; Chai Xiaochuan; Mei Hongxin; Zhang Hanhui; Chen Yiping; Sun Yanqiong

    2010-07-15

    Four divalent transition metal carboxyarylphosphonates, [Ni(4,4'-bipy)H{sub 2}L{sup 1}(HL{sup 1}){sub 2}(H{sub 2}O){sub 2}].2H{sub 2}O 1, [Ni{sub 2}(4,4'-bipy)(L{sup 2})(OH)(H{sub 2}O){sub 2}].3H{sub 2}O 2, Mn(phen){sub 2}(H{sub 2}L{sup 1}){sub 2}3 and Mn(phen)(HL{sup 2}) 4 (H{sub 3}L{sup 1}=p-H{sub 2}O{sub 3}PCH{sub 2}-C{sub 6}H{sub 4}-COOH, H{sub 3}L{sup 2}=m-H{sub 2}O{sub 3}PCH{sub 2}-C{sub 6}H{sub 4}-COOH, 4,4'-bipy=4,4'-bipyridine, phen=1,10-phenanthroline) were synthesized under hydrothermal conditions. 1 features 1D linear chains built from Ni(II) ions bridging 4,4'-bipy. In 2, neighboring Ni{sub 4} cluster units are connected by pairs of H{sub 3}L{sup 2} ligands to form 1D double-crankshaft chains, which are interconnected by pairs of 4,4'-bipy into 2D sheets. 3 exhibits 2D supramolecular layers via the R{sub 2}{sup 2}(8) ringed hydrogen bonding units. 4 has 1D ladderlike chains, in which the 4-membered rings are cross-linked by the organic moieties of the H{sub 3}L{sup 2} ligands. Additionally, 2D FTIR correlation analysis is applied with thermal and magnetic perturbation to clarify the structural changes of functional groups from H{sub 3}L{sup 1} and H{sub 3}L{sup 2} ligands in the compounds more efficiently. - Graphical abstract: A series of divalent transition metal carboxyarylphosphonate compounds were synthesized under hydrothermal conditions. The figure displays 2D sheet structure with large windows in compound 2.

  4. Near-infrared (NIR) monitoring of Nylon 6 during quenching studied by projection two-dimensional (2D) correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Shinzawa, Hideyuki; Mizukado, Junji

    2016-11-01

    Evolutionary change in supermolecular structure of Nylon 6 during its melt-quenched process was studied by Near-infrared (NIR) spectroscopy. Time-resolved NIR spectra was measured by taking the advantage of high-speed NIR monitoring based on an acousto-optic tunable filter (AOTF). Fine spectral features associated with the variation of crystalline and amorphous structure occurring in relatively short time scale were readily captured. For example, synchronous and asynchronous 2D correlation spectra reveal the initial decrease in the contribution of the NIR band at 1485 nm due to the amorphous structure, predominantly existing in the melt Nylon 6. This is then followed by the emerging contribution of the band intensity at 1535 nm associated with the crystalline structure. Consequently, the results clearly demonstrate a definite advantage of the high-speed NIR monitoring for analyzing fleeting phenomena.

  5. 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

  6. Soluble Ligands for the NKG2D Receptor Are Released during Endometriosis and Correlate with Disease Severity

    PubMed Central

    González-Foruria, Iñaki; Santulli, Pietro; Chouzenoux, Sandrine; Carmona, Francisco

    2015-01-01

    Background Endometriosis is a benign gynaecological disease. Abundant bulk of evidence suggests that patients with endometriosis have an immunity dysfunction that enables ectopic endometrial cells to implant and proliferate. Previous studies show that natural killer cells have a pivotal role in the immune control of endometriosis. Methods and Findings This is a prospective laboratory study conducted in a tertiary-care university hospital between January 2011 and April 2013. We investigated non-pregnant, younger than 42-year-old patients (n= 202) during surgery for benign gynaecological conditions. After complete surgical exploration of the abdominopelvic cavity, 121 women with histologically proven endometriosis and 81 endometriosis-free controls women were enrolled. Patients with endometriosis were classified according to a surgical classification in three different types of endometriosis: superficial peritoneal endometriosis (SUP), ovarian endometrioma (OMA) and deep infiltrating endometriosis (DIE). Peritoneal fluid samples were obtained from all study participants during the surgery in order to detect soluble NKG2D ligands (MICA, MICB and ULBP-2). When samples with undetectable peritoneal fluid levels of MICA, MICB and ULBP-2 were excluded, MICA ratio levels were significantly higher in endometriosis patients than in controls (median, 1.1 pg/mg; range, 0.1–143.5 versus median, 0.6 pg/mg; range, 0.1–3.5; p=0.003). In a similar manner peritoneal fluid MICB levels were also increased in endometriosis-affected patients compared with disease-free women (median, 4.6 pg/mg; range, 1.2–4702 versus median, 3.4 pg/mg; range, 0.7–20.1; p=0.001). According to the surgical classification, peritoneal fluid soluble MICA, MICB and ULBP-2 ratio levels were significantly increased in DIE as compared to controls (p=0.015, p=0.003 and p=0.045 respectively). MICA ratio levels also correlated with dysmenorrhea (r=0.232; p=0.029), total rAFS score (r=0.221; p=0.031) and

  7. Determination of size and sign of hetero-nuclear coupling constants from 2D 19F-13C correlation spectra

    NASA Astrophysics Data System (ADS)

    Ampt, Kirsten A. M.; Aspers, Ruud L. E. G.; Dvortsak, Peter; van der Werf, Ramon M.; Wijmenga, Sybren S.; Jaeger, Martin

    2012-02-01

    Fluorinated organic compounds have become increasingly important within the polymer and the pharmaceutical industry as well as for clinical applications. For the structural elucidation of such compounds, NMR experiments with fluorine detection are of great value due to the favorable NMR properties of the fluorine nucleus. For the investigation of three fluorinated compounds, triple resonance 2D HSQC and HMBC experiments were adopted to fluorine detection with carbon and/or proton decoupling to yield F-C, F-C{H}, F-C{Cacq} and F-C{H,Cacq} variants. Analysis of E.COSY type cross-peak patterns in the F-C correlation spectra led, apart from the chemical shift assignments, to determination of size and signs of the JCH, JCF, and JHF coupling constants. In addition, the fully coupled F-C HMQC spectrum of steroid 1 was interpreted in terms of E.COSY type patterns. This example shows how coupling constants due to different nuclei can be determined together with their relative signs from a single spectrum. The analysis of cross-peak patterns, as presented here, not only provides relatively straightforward routes to the determination of size and sign of hetero-nuclear J-couplings in fluorinated compounds, it also provides new and easy ways for the determination of residual dipolar couplings and thus for structure elucidation. The examples and results presented in this study may contribute to a better interpretation and understanding of various F-C correlation experiments and thereby stimulate their utilization.

  8. Dynamics-based selective 2D 1H/1H chemical shift correlation spectroscopy under ultrafast MAS conditions

    PubMed Central

    Zhang, Rongchun; Ramamoorthy, Ayyalusamy

    2015-01-01

    Dynamics plays important roles in determining the physical, chemical, and functional properties of a variety of chemical and biological materials. However, a material (such as a polymer) generally has mobile and rigid regions in order to have high strength and toughness at the same time. Therefore, it is difficult to measure the role of mobile phase without being affected by the rigid components. Herein, we propose a highly sensitive solid-state NMR approach that utilizes a dipolar-coupling based filter (composed of 12 equally spaced 90° RF pulses) to selectively measure the correlation of 1H chemical shifts from the mobile regions of a material. It is interesting to find that the rotor-synchronized dipolar filter strength decreases with increasing inter-pulse delay between the 90° pulses, whereas the dipolar filter strength increases with increasing inter-pulse delay under static conditions. In this study, we also demonstrate the unique advantages of proton-detection under ultrafast magic-angle-spinning conditions to enhance the spectral resolution and sensitivity for studies on small molecules as well as multi-phase polymers. Our results further demonstrate the use of finite-pulse radio-frequency driven recoupling pulse sequence to efficiently recouple weak proton-proton dipolar couplings in the dynamic regions of a molecule and to facilitate the fast acquisition of 1H/1H correlation spectrum compared to the traditional 2D NOESY (Nuclear Overhauser effect spectroscopy) experiment. We believe that the proposed approach is beneficial to study mobile components in multi-phase systems, such as block copolymers, polymer blends, nanocomposites, heterogeneous amyloid mixture of oligomers and fibers, and other materials. PMID:26026440

  9. Comparison and Characterization of Proteomes in the ThreeDomains of Life Using 2D Correlation Analysis

    NASA Astrophysics Data System (ADS)

    Fujishima, K.; Komasa, M.; Kitamura, S.; Tomita, M.; Kanai, A.

    Proteins are a major regulatory component in complex biological systems.Among them, DNA/RNA-binding proteins, the key components of the central dogma of molecular biology, and membrane proteins, which are necessary for both signal transduction and metabolite transport, are suggested to be the most important protein families that arose in the early stage of life. In this study, we computationally analyzed the whole proteome data of six model species to overview the protein diversity in the three domains of life (Bacteria, Archaea and Eukaryota), especially focusing on the above two protein families. To compare the protein distribution among the six model species, we calculated various protein profiles: hydropathy, molecular weight, amino acid composition and periodicity for each protein. We found a domain-specific distribution of the proteome based on 2D correlation analysis of hydropathy and molecular weight. Further, the merged protein distribution of Archaea and other do mains revealed many membrane proteins localized in Bacteria-specific regions with a high ratio of hydropathy and many DNA/RNA-binding proteins localized in Eukaryota-specific regions with a low ratio of hydropathy. Since about half of the proteins encoded in the genome are still functionally unknown, we further conducted Support Vector Machine (SVM)-based functional prediction using amino acid composition (CO score) and periodicity (PD score) as feature vectors to predict the overall number of DNA/RNA-binding proteins and membrane proteins in the proteome. Our estimation indicated that two functional categories occupy approximately 60% to 80% of the proteome, and further, the proportion of the two categories varied among the three domains of life, suggesting that the proteome has gone through different selective pressure during evolution.

  10. Correlations between grey-level variations in 2D projection images (TBS) and 3D microarchitecture: applications in the study of human trabecular bone microarchitecture.

    PubMed

    Pothuaud, Laurent; Carceller, Pascal; Hans, Didier

    2008-04-01

    X-ray imaging remains a very cost-effective technique, with many applications in both medical and material science. However, the physical process of X-ray imaging transforms (e.g. projects) the 3-dimensional (3D) microarchitecture of the object or tissue being studied into a complex 2D grey-level texture. The 3D/2D projection process continues to be a difficult mathematical problem, and neither demonstrations nor well-established correlations have positioned 2D texture analysis-based measurement as a valid indirect evaluation of 3D microarchitecture. The trabecular bone score (TBS) is a new grey-level texture measurement which utilizes experimental variograms of 2D projection images. The aim of the present study was to determine the level of correlation between the 3D characteristics of trabecular bone microarchitecture, as evaluated using muCT reconstruction, and TBS, as evaluated using 2D projection images derived directly from 3D muCT reconstruction. Analyses were performed using sets of human cadaver bone samples from different anatomical sites (lumbar spine, femoral neck, and distal radius). Significant correlations were established via standard multiple regression analysis, and via the use of a generic mathematical 3D/2D relationship. In both instances, the correlations established a significant relationship between TBS and two 3D characteristics of bone microarchitecture: bone volume fraction and mean bone thickness. In particular, it appears that TBS permits to accurately differentiate between two 3D microarchitectures that exhibit the same amount of bone, but different trabecular characteristics. These results demonstrate the existence of a robust and generic relationship, taking into consideration a simplified model of a 2D projection image. Ultimately, this may lead to using TBS measurements directly on DXA images obtained in routine clinical practice.

  11. The correlation between CYP2D6 isoenzyme activity and haloperidol efficacy and safety profile in patients with alcohol addiction during the exacerbation of the addiction

    PubMed Central

    Sychev, Dmitry Alekseevich; Zastrozhin, Mikhail Sergeevich; Smirnov, Valery Valerieevich; Grishina, Elena Anatolievna; Savchenko, Ludmila Mikhailovna; Bryun, Evgeny Alekseevich

    2016-01-01

    Background Today, it is proved that isoenzymes CYP2D6 and CYP3A4 are involved in metabolism of haloperidol. In our previous investigation, we found a medium correlation between the efficacy and safety of haloperidol and the activity of CYP3A4 in patients with alcohol abuse. Objective The aim of this study was to evaluate the correlation between the activity of CYP2D6 and the efficacy and safety of haloperidol in patients with diagnosed alcohol abuse. Methods The study involved 70 men (average age: 40.83±9.92 years) with alcohol addiction. A series of psychometric scales were used in the research. The activity of CYP2D6 was evaluated by high-performance liquid chromatography with mass spectrometry using the ratio of 6-hydroxy-1,2,3,4-tetrahydro-beta-carboline to pinoline. Genotyping of CYP2D6 (1846G>A) was performed using real-time polymerase chain reaction. Results According to results of correlation analysis, statistically significant values of Spearman correlation coefficient (rs) between the activity of CYP2D6 and the difference of points in psychometric scale were obtained in patients receiving haloperidol in injection form (Sheehan Clinical Anxiety Rating Scale =−0.721 [P<0.001] and Udvald for Kliniske Undersogelser Side Effect Rating Scale =0.692 [P<0.001]) and in those receiving haloperidol in tablet form (Covi Anxiety Scale =−0.851 [P<0.001] and Udvald for Kliniske Undersogelser Side Effect Rating Scale =0.797 [P<0.001]). Conclusion This study demonstrated the correlations between the activity of CYP2D6 isozyme and the efficacy and safety of haloperidol in patients with alcohol addiction. PMID:27695358

  12. The correlation between CYP2D6 isoenzyme activity and haloperidol efficacy and safety profile in patients with alcohol addiction during the exacerbation of the addiction

    PubMed Central

    Sychev, Dmitry Alekseevich; Zastrozhin, Mikhail Sergeevich; Smirnov, Valery Valerieevich; Grishina, Elena Anatolievna; Savchenko, Ludmila Mikhailovna; Bryun, Evgeny Alekseevich

    2016-01-01

    Background Today, it is proved that isoenzymes CYP2D6 and CYP3A4 are involved in metabolism of haloperidol. In our previous investigation, we found a medium correlation between the efficacy and safety of haloperidol and the activity of CYP3A4 in patients with alcohol abuse. Objective The aim of this study was to evaluate the correlation between the activity of CYP2D6 and the efficacy and safety of haloperidol in patients with diagnosed alcohol abuse. Methods The study involved 70 men (average age: 40.83±9.92 years) with alcohol addiction. A series of psychometric scales were used in the research. The activity of CYP2D6 was evaluated by high-performance liquid chromatography with mass spectrometry using the ratio of 6-hydroxy-1,2,3,4-tetrahydro-beta-carboline to pinoline. Genotyping of CYP2D6 (1846G>A) was performed using real-time polymerase chain reaction. Results According to results of correlation analysis, statistically significant values of Spearman correlation coefficient (rs) between the activity of CYP2D6 and the difference of points in psychometric scale were obtained in patients receiving haloperidol in injection form (Sheehan Clinical Anxiety Rating Scale =−0.721 [P<0.001] and Udvald for Kliniske Undersogelser Side Effect Rating Scale =0.692 [P<0.001]) and in those receiving haloperidol in tablet form (Covi Anxiety Scale =−0.851 [P<0.001] and Udvald for Kliniske Undersogelser Side Effect Rating Scale =0.797 [P<0.001]). Conclusion This study demonstrated the correlations between the activity of CYP2D6 isozyme and the efficacy and safety of haloperidol in patients with alcohol addiction.

  13. Expansion of NK Cells and Reduction of NKG2D Expression in Chronic Lymphocytic Leukemia. Correlation with Progressive Disease

    PubMed Central

    Huergo-Zapico, Leticia; Acebes-Huerta, Andrea; Gonzalez-Rodriguez, Ana Pilar; Contesti, Juan; Gonzalez-García, Esther; Payer, Angel R.; Villa-Alvarez, Monica; Fernández-Guizán, Azahara; López-Soto, Alejandro; Gonzalez, Segundo

    2014-01-01

    The immune system may mediate anti-tumor responses in chronic lymphocytic leukemia (CLL) which may affect disease progression and survival. In this study, we analyzed the immune characteristics of 99 consecutive previously diagnosed CLL patients and 50 healthy controls. The distribution of lymphocyte subsets at diagnosis was retrospectively analyzed. Compared with controls, leukemia patients showed an expansion of NK and CD8 T cells at diagnosis. The relative number of CD8 T cells at diagnosis was associated with time to treatment, suggesting that CD8 T cells may modify disease progression. The distribution of lymphocyte subsets was analyzed again when patients were enrolled in this study. The median time since these patients were diagnosed was 277 weeks. Compared with diagnosis, the absolute number of CD8 T cells significantly decreased in these patients, reaching similar values to healthy controls; however NK cells kept significantly elevated overtime. Nevertheless, NK cells showed an impaired expression of NKG2D receptor and a defective cytotoxic activity. This down-regulation of NKG2D expression was further enhanced in patients with advanced and progressive disease. Additionally, membrane NKG2D levels significantly decreased on CD8 T cells, but a significant increase of NKG2D+CD4+ T cells was observed in CLL patients. The cytotoxic activity of NK cells was diminished in CLL patients; however the treatments with IL-2, IL-15, IL-21 and lenalidomide were able to restore their activity. The effect of IL-2 and IL-15 was associated with the increase of NKG2D expression on immune cells, but the effect of IL-21 and lenalidomide was not due to NKG2D up-regulation. The expansion of NK cells and the reversibility of NK cell defects provide new opportunities for the immunotherapeutic intervention in CLL. PMID:25286418

  14. One Dimensional(1D)-to-2D Crossover of Spin Correlations in the 3D Magnet ZnMn2O4

    DOE PAGES

    Disseler, S. M.; Chen, Y.; Yeo, S.; Gasparovic, G.; Piccoli, P. M. B.; Schultz, A. J.; Qiu, Y.; Huang, Q.; Cheong, S. -W.; Ratcliff, W.

    2015-12-08

    In this paper we report on the intriguing evolution of the dynamical spin correlations of the frustrated spinel ZnMn2O4. Inelastic neutron scattering and magnetization studies reveal that the dynamical correlations at high temperatures are 1D. At lower temperature, these dynamical correlations become 2D. Surprisingly, the dynamical correlations condense into a quasi 2D Ising-like ordered state, making this a rare observation of two dimensional order on the spinel lattice. Remarkably, 3D ordering is not observed down to temperatures as low as 300 mK. This unprecedented dimensional crossover stems from frustrated exchange couplings due to the huge Jahn-Teller distortions around Mn3+ ionsmore » on the spinel lattice.« less

  15. One Dimensional(1D)-to-2D Crossover of Spin Correlations in the 3D Magnet ZnMn2O4

    PubMed Central

    Disseler, S. M.; Chen, Y.; Yeo, S.; Gasparovic, G.; Piccoli, P. M. B.; Schultz, A. J.; Qiu, Y.; Huang, Q.; Cheong, S.-W.; Ratcliff, W.

    2015-01-01

    We report on the intriguing evolution of the dynamical spin correlations of the frustrated spinel ZnMn2O4. Inelastic neutron scattering and magnetization studies reveal that the dynamical correlations at high temperatures are 1D. At lower temperature, these dynamical correlations become 2D. Surprisingly, the dynamical correlations condense into a quasi 2D Ising-like ordered state, making this a rare observation of two dimensional order on the spinel lattice. Remarkably, 3D ordering is not observed down to temperatures as low as 300 mK. This unprecedented dimensional crossover stems from frustrated exchange couplings due to the huge Jahn-Teller distortions around Mn3+ ions on the spinel lattice. PMID:26644220

  16. One Dimensional(1D)-to-2D Crossover of Spin Correlations in the 3D Magnet ZnMn2O4

    SciTech Connect

    Disseler, S. M.; Chen, Y.; Yeo, S.; Gasparovic, G.; Piccoli, P. M. B.; Schultz, A. J.; Qiu, Y.; Huang, Q.; Cheong, S. -W.; Ratcliff, W.

    2015-12-08

    In this paper we report on the intriguing evolution of the dynamical spin correlations of the frustrated spinel ZnMn2O4. Inelastic neutron scattering and magnetization studies reveal that the dynamical correlations at high temperatures are 1D. At lower temperature, these dynamical correlations become 2D. Surprisingly, the dynamical correlations condense into a quasi 2D Ising-like ordered state, making this a rare observation of two dimensional order on the spinel lattice. Remarkably, 3D ordering is not observed down to temperatures as low as 300 mK. This unprecedented dimensional crossover stems from frustrated exchange couplings due to the huge Jahn-Teller distortions around Mn3+ ions on the spinel lattice.

  17. One Dimensional(1D)-to-2D Crossover of Spin Correlations in the 3D Magnet ZnMn2O4

    NASA Astrophysics Data System (ADS)

    Disseler, S. M.; Chen, Y.; Yeo, S.; Gasparovic, G.; Piccoli, P. M. B.; Schultz, A. J.; Qiu, Y.; Huang, Q.; Cheong, S.-W.; Ratcliff, W.

    2015-12-01

    We report on the intriguing evolution of the dynamical spin correlations of the frustrated spinel ZnMn2O4. Inelastic neutron scattering and magnetization studies reveal that the dynamical correlations at high temperatures are 1D. At lower temperature, these dynamical correlations become 2D. Surprisingly, the dynamical correlations condense into a quasi 2D Ising-like ordered state, making this a rare observation of two dimensional order on the spinel lattice. Remarkably, 3D ordering is not observed down to temperatures as low as 300 mK. This unprecedented dimensional crossover stems from frustrated exchange couplings due to the huge Jahn-Teller distortions around Mn3+ ions on the spinel lattice.

  18. Geographical correlation of TV and IR images obtained from weather satellites. [cloud cover photography

    NASA Technical Reports Server (NTRS)

    Ziman, Y. L.; Nepoklonov, B. N.; Rodionov, B. N.

    1974-01-01

    The requirements on the accuracy of geographical correlation of TV and IR cloud cover images are determined by the objective of the analysis of the weather information contained in these images. In the operational analysis case, the correlation accuracy need not be high. Errors of several tens of kilometers in determining the location of the cloud formation contours are considered acceptable in this case. Such correlation must be provided in real image reception time. Scientific studies require accurate correlation of the cloud formation contours. The errors in determining their position should be commensurate with the imaging system resolution. The geometric aspects of developing methods and equipment for geographical correlation of television and infrared images of cloud cover taken from Meteor satellites are discussed.

  19. Effect of Task-Correlated Physiological Fluctuations and Motion in 2D and 3D Echo-Planar Imaging in a Higher Cognitive Level fMRI Paradigm

    PubMed Central

    Ladstein, Jarle; Evensmoen, Hallvard R.; Håberg, Asta K.; Kristoffersen, Anders; Goa, Pål E.

    2016-01-01

    Purpose: To compare 2D and 3D echo-planar imaging (EPI) in a higher cognitive level fMRI paradigm. In particular, to study the link between the presence of task-correlated physiological fluctuations and motion and the fMRI contrast estimates from either 2D EPI or 3D EPI datasets, with and without adding nuisance regressors to the model. A signal model in the presence of partly task-correlated fluctuations is derived, and predictions for contrast estimates with and without nuisance regressors are made. Materials and Methods: Thirty-one healthy volunteers were scanned using 2D EPI and 3D EPI during a virtual environmental learning paradigm. In a subgroup of 7 subjects, heart rate and respiration were logged, and the correlation with the paradigm was evaluated. FMRI analysis was performed using models with and without nuisance regressors. Differences in the mean contrast estimates were investigated by analysis-of-variance using Subject, Sequence, Day, and Run as factors. The distributions of group level contrast estimates were compared. Results: Partially task-correlated fluctuations in respiration, heart rate and motion were observed. Statistically significant differences were found in the mean contrast estimates between the 2D EPI and 3D EPI when using a model without nuisance regressors. The inclusion of nuisance regressors for cardiorespiratory effects and motion reduced the difference to a statistically non-significant level. Furthermore, the contrast estimate values shifted more when including nuisance regressors for 3D EPI compared to 2D EPI. Conclusion: The results are consistent with 3D EPI having a higher sensitivity to fluctuations compared to 2D EPI. In the presence partially task-correlated physiological fluctuations or motion, proper correction is necessary to get expectation correct contrast estimates when using 3D EPI. As such task-correlated physiological fluctuations or motion is difficult to avoid in paradigms exploring higher cognitive functions, 2

  20. FAST X-RAY/IR CROSS-CORRELATIONS AND RELATIVISTIC JET FORMATION IN GRS 1915+105

    SciTech Connect

    Lasso-Cabrera, N. M.; Eikenberry, S. S.

    2013-10-01

    We present cross-correlation analyses of simultaneous X-ray and near-infrared (near-IR) observations of the microquasar GRS 1915+105 during relativistic jet-producing epochs (X-ray class α and β). While previous studies have linked the large amplitude IR flares and X-ray behaviors to jet formation in these states, our new analyses are sensitive to much lower amplitude IR variability, providing more sensitive probes of the jet formation process. The X-ray to IR cross-correlation function (CCF) shows significant correlations that vary in form between the different X-ray states. During low/hard dips in both classes, we find no significant X-ray/IR correlation. During high-variability epochs, we find consistently significant correlations in both α and β classes, but with strong differences in the CCF structure. The high variability α CCF shows strong anti-correlation between X-ray/IR, with the X-ray preceding the IR by ∼13 ± 2 s. The high variability β state shows a time-variable CCF structure, which is statistically significant but without a clearly consistent lag. Our simulated IR light curves, designed to match the observed CCFs, show variably flickering IR emission during the class β high-variability epoch, while class α can be fit by IR flickering with frequencies in the range 0.1-0.3 Hz, strengthening ∼10 s after every X-ray subflare. We interpret these features in the context of the X-ray-emitting accretion disk and IR emission from relativistic jet formation in GRS 1915+105, concluding that the CCF analysis places the origin in a synchrotron-emitting relativistic compact jet at a distance from the compact object of ∼0.02 AU.

  1. Identification of authentic and adulterated Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation analysis

    NASA Astrophysics Data System (ADS)

    Qu, Lei; Chen, Jian-bo; Zhou, Qun; Zhang, Gui-jun; Sun, Su-qin; Guo, Yi-zhen

    2016-11-01

    As a kind of expensive perfume and valuable herb, the commercial Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy and two-dimensional (2D) correlation analysis are employed to establish a simple and quick identification method for the authentic and adulterated ALR. In the conventional infrared spectra, the standard ALR has a strong peak at 1658 cm-1 referring to the conjugated carbonyl of resin, while this peak is absent in the adulterated samples. The position, intensity, and shape of the auto-peaks and cross-peaks of the authentic and adulterated ALR are much different in the synchronous 2D correlation spectra with thermal perturbation. In the range of 1700-1500 cm-1, the standard ALR has four obvious auto-peaks, while the strongest one is at 1659 cm-1. The adulterated sample w-1 has three obvious auto-peaks and the strongest one is at 1647 cm-1. The adulterated sample w-2 has three obvious auto-peaks and the strongest one is at 1519 cm-1. The adulterated sample w-3 has four obvious auto-peaks and the strongest one is at 1690 cm-1. The above auto-peaks confirm that the standard ALR contains a certain content of resin compounds, while the three counterfeits contain little or different resins. The results show the potential of FT-IR spectroscopy and 2D correlation analysis in the simple and quick identification of authentic and adulterated ALR.

  2. Two-dimensional (2D) infrared correlation study of the structural characterization of a surface immobilized polypeptide film stimulated by pH

    NASA Astrophysics Data System (ADS)

    Chae, Boknam; Son, Seok Ho; Kwak, Young Jun; Jung, Young Mee; Lee, Seung Woo

    2016-11-01

    The pH-induced structural changes to surface immobilized poly (L-glutamic acid) (PLGA) films were examined by Fourier transform infrared (FTIR) spectroscopy and two-dimensional (2D) correlation analysis. Significant spectral changes were observed in the FTIR spectra of the surface immobilized PLGA film between pH 6 and 7. The 2D correlation spectra constructed from the pH-dependent FTIR spectra of the surface immobilized PLGA films revealed the spectral changes induced by the alternations of the protonation state of the carboxylic acid group in the PLGA side chain. When the pH was increased from 6 to 8, weak spectral changes in the secondary structure of the PLGA main chain were induced by deprotonation of the carboxylic acid side group.

  3. Theoretical study of Coulomb correlations and spin-orbit coupling in SrIrO{sub 3}

    SciTech Connect

    Singh, Vijeta Pulikkotil, J. J.

    2015-06-24

    Given that energy scales associated with crystal field splitting, spin orbit coupling and coulomb correlations in iridates are comparable, hence leading to exotic properties, we investigate the physical properties of orthorhombic SrIrO{sub 3} using density functional theory. Our calculations, however, show that SrIrO{sub 3} is a bad metal with no long range magnetic ordering, unlike its sister compounds Sr{sub 2}IrO{sub 4} and Sr{sub 3}Ir{sub 2}O{sub 7}. Moreover, despite having large band width, it appears conclusive that the larger resistivity in SrIrO{sub 3} is due to spin orbit interactions. Besides, the effects of electron-electron correlations on its electronic structure and magnetic properties are also discussed.

  4. Study of Positronium in Low-k Dielectric Films by means of 2D-Angular Correlation Experiments at a High-Intensity Slow-Positron Beam

    SciTech Connect

    Gessmann, T; Petkov, M P; Weber, M H; Lynn, K G; Rodbell, K P; Asoka-Kumar, P; Stoeffl, W; Howell, R H

    2001-06-20

    Depth-resolved measurements of the two-dimensional angular correlation of annihilation radiation (2D-ACAR) were performed at the high-intensity slow-positron beam of Lawrence Livermore National Laboratory. We studied the formation of positronium in thin films of methyl-silsesquioxane (MSSQ) spin-on glass containing open-volume defects in the size of voids. Samples with different average void sizes were investigated and positronium formation could be found in all cases. The width of the angular correlation related to the annihilation of parapositronium increased with the void size indicating the annihilation of non-thermalized parapositronium.

  5. Finite-pulse radio frequency driven recoupling with phase cycling for 2D 1H/1H correlation at ultrafast MAS frequencies

    NASA Astrophysics Data System (ADS)

    Nishiyama, Yusuke; Zhang, Rongchun; Ramamoorthy, Ayyalusamy

    2014-06-01

    The first-order recoupling sequence radio frequency driven dipolar recoupling (RFDR) is commonly used in single-quantum/single-quantum homonuclear correlation 2D experiments under magic angle spinning (MAS) to determine homonuclear proximities. From previously reported analysis of the use of XY-based super-cycling schemes to enhance the efficiency of the finite-pulse-RFDR (fp-RFDR) pulse sequence, XY814 phase cycling was found to provide the optimum performance for 2D correlation experiments on low-γ nuclei. In this study, we analyze the efficiency of different phase cycling schemes for proton-based fp-RFDR experiments. We demonstrate the advantages of using a short phase cycle, XY4, and its super-cycle XY414 that only recouples the zero-quantum homonuclear dipolar coupling, for the fp-RFDR sequence in 2D 1H/1H correlation experiments at ultrafast MAS frequencies. The dipolar recoupling efficiencies of XY4, XY414 and XY814 phase cycling schemes are compared based on results obtained from 2D 1H/1H correlation experiments, utilizing the fp-RFDR pulse sequence, on powder samples of U-13C,15N-L-alanine, N-acetyl-15N-L-valyl-15N-L-leucine, and glycine. Experimental results and spin dynamics simulations show that XY414 performs the best when a high RF power is used for the 180° pulse, whereas XY4 renders the best performance when a low RF power is used. The effects of RF field inhomogeneity and chemical shift offsets are also examined. Overall, our results suggest that a combination of fp-RFDR-XY414 employed in the recycle delay with a large RF-field to decrease the recycle delay, and fp-RFDR-XY4 in the mixing period with a moderate RF-field, is a robust and efficient method for 2D single-quantum/single-quantum 1H/1H correlation experiments at ultrafast MAS frequencies.

  6. High-accuracy 2D digital image correlation measurements using low-cost imaging lenses: implementation of a generalized compensation method

    NASA Astrophysics Data System (ADS)

    Pan, Bing; Yu, Liping; Wu, Dafang

    2014-02-01

    The ideal pinhole imaging model commonly assumed for an ordinary two-dimensional digital image correlation (2D-DIC) system is neither perfect nor stable because of the existence of small out-of-plane motion of the test sample surface that occurred after loading, small out-of-plane motion of the sensor target due to temperature variation of a camera and unavoidable geometric distortion of an imaging lens. In certain cases, these disadvantages can lead to significant errors in the measured displacements and strains. Although a high-quality bilateral telecentric lens has been strongly recommended to be used in the 2D-DIC system as an essential optical component to achieve high-accuracy measurement, it is not generally applicable due to its fixed field of view, limited depth of focus and high cost. To minimize the errors associated with the imperfectness and instability of a common 2D-DIC system using a low-cost imaging lens, a generalized compensation method using a non-deformable reference sample is proposed in this work. With the proposed method, the displacement of the reference sample rigidly attached behind the test sample is first measured using 2D-DIC, and then it is fitted using a parametric model. The fitted parametric model is then used to correct the displacements of the deformed sample to remove the influences of these unfavorable factors. The validity of the proposed compensation method is first verified using out-of-plane translation, out-of-plane rotation, in-plane translation tests and their combinations. Uniaxial tensile tests of an aluminum specimen were also performed to quantitatively examine the strain accuracy of the proposed compensation method. Experiments show that the proposed compensation method is an easy-to-implement yet effective technique for achieving high-accuracy deformation measurement using an ordinary 2D-DIC system.

  7. Imidization induced structural changes of 6FDA-ODA poly(amic acid) by two-dimensional (2D) infrared correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Seo, Hyemi; Chae, Boknam; Im, Ji Hyuk; Jung, Young Mee; Lee, Seung Woo

    2014-07-01

    Two-dimensional (2D) gradient mapping method and 2D correlation analysis of in situ FTIR spectra were used to probe the thermal imidization-induced spectral changes in 6FDA-ODA poly(amic acid) (PAA) films prepared by a reaction of 4,4‧-(hexafluoroisopropylidene)diphthalic anhydride (6FDA) and 4,4‧-oxydianiline (ODA) in N,N‧-dimethylacetamide. Large spectral changes in the in situ FTIR spectra of 6FDA-ODA PAA film were observed in the range, 130-230 °C. The thermal imidization of 6FDA-ODA PAA films strongly affects the spectral changes in amic acid groups in the PAA unit. The spectral change in the amic acid groups occurred before those of the imide ring. The cyclic anhydrides, isoimdes and intermolecular links are present together with the imide ring in the thermally-cured 6FDA-ODA PAA films.

  8. Sodium ion effect on silk fibroin conformation characterized by solid-state NMR and generalized 2D NMR NMR correlation

    NASA Astrophysics Data System (ADS)

    Ruan, Qing-Xia; Zhou, Ping

    2008-07-01

    In the present work, we investigated Na + ion effect on the silk fibroin (SF) conformation. Samples are Na +-involved regenerated silk fibroin films. 13C CP-MAS NMR demonstrates that as added [Na +] increases, partial silk fibroin conformation transit from helix-form to β-form at certain Na + ion concentration which is much higher than that in Bombyx mori silkworm gland. The generalized two-dimensional NMR-NMR correlation analysis reveals that silk fibroin undergoes several intermediate states during its conformation transition process as [Na +] increase. The appearance order of the intermediates is followed as: helix and/or random coil → helix-like → β-sheet-like → β-sheet, which is the same as that produced by pH decrease from 6.8 to 4.8 in the resultant regenerated silk fibroin films. The binding sites of Na + to silk fibroin might involve the carbonyl oxygen atom of certain amino acids sequence which could promote the formation of β-sheet conformation. Since the Na +sbnd O bond is weak, the ability of Na + inducing the secondary structure transition is weaker than those of Ca 2+, Cu 2+ and even K +. It is maybe a reason why the sodium content is much lower than potassium in the silkworm gland.

  9. Studies of minute quantities of natural abundance molecules using 2D heteronuclear correlation spectroscopy under 100kHz MAS

    SciTech Connect

    Nishiyama, Y.; Kobayashi, T.; Malon, M.; Singappuli-Arachchige, D.; Slowing, I. I.; Pruski, M.

    2015-02-16

    Two-dimensional 1H{13C} heteronuclear correlation solid-state NMR spectra of naturally abundant solid materials are presented, acquired using the 0.75-mm magic angle spinning (MAS) probe at spinning rates up to 100 kHz. In spite of the miniscule sample volume (290 nL), high-quality HSQC-type spectra of bulk samples as well as surface-bound molecules can be obtained within hours of experimental time. The experiments are compared with those carried out at 40 kHz MAS using a 1.6-mm probe, which offered higher overall sensitivity due to a larger rotor volume. The benefits of ultrafast MAS in such experiments include superior resolution in 1H dimension without resorting to 1H–1H homonuclear RF decoupling, easy optimization, and applicability to mass-limited samples. As a result, the HMQC spectra of surface-bound species can be also acquired under 100 kHz MAS, although the dephasing of transverse magnetization has significant effect on the efficiency transfer under MAS alone.

  10. Studies of minute quantities of natural abundance molecules using 2D heteronuclear correlation spectroscopy under 100kHz MAS

    DOE PAGES

    Nishiyama, Y.; Kobayashi, T.; Malon, M.; Singappuli-Arachchige, D.; Slowing, I. I.; Pruski, M.

    2015-02-16

    Two-dimensional 1H{13C} heteronuclear correlation solid-state NMR spectra of naturally abundant solid materials are presented, acquired using the 0.75-mm magic angle spinning (MAS) probe at spinning rates up to 100 kHz. In spite of the miniscule sample volume (290 nL), high-quality HSQC-type spectra of bulk samples as well as surface-bound molecules can be obtained within hours of experimental time. The experiments are compared with those carried out at 40 kHz MAS using a 1.6-mm probe, which offered higher overall sensitivity due to a larger rotor volume. The benefits of ultrafast MAS in such experiments include superior resolution in 1H dimensionmore » without resorting to 1H–1H homonuclear RF decoupling, easy optimization, and applicability to mass-limited samples. As a result, the HMQC spectra of surface-bound species can be also acquired under 100 kHz MAS, although the dephasing of transverse magnetization has significant effect on the efficiency transfer under MAS alone.« less

  11. Near-infrared (NIR) imaging analysis of polylactic acid (PLA) nanocomposite by multiple-perturbation two-dimensional (2D) correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Shinzawa, Hideyuki; Murakami, Takurou N.; Nishida, Masakazu; Kanematsu, Wataru; Noda, Isao

    2014-07-01

    Multiple-perturbation two-dimensional (2D) correlation spectroscopy was applied to sets of near-infrared (NIR) imaging data of polylactic acid (PLA) nanocomposite samples undergoing UV degradation. Incorporation of clay nanoparticles substantially lowers the surface free energy barrier for the nucleation of PLA and eventually increases the frequency of the spontaneous nucleation of PLA crystals. Thus, when exposed to external stimuli such as UV light, PLA nanocomposite may show different structure alternation depending on the clay dispersion. Multiple-perturbation 2D correlation analysis of the PLA nanocomposite samples revealed different spatial variation between crystalline and amorphous structure of PLA, and the phenomenon especially becomes acute in the region where the clay particles are coagulated. The incorporation of the clay leads to the cleavage-induced crystallization of PLA when the sample is subjected to the UV light. The additional development of the ordered crystalline structure then works favorably to restrict the initial degradation of the polymer, providing the delay in the weight loss of the PLA.

  12. Ultrafast energy- and momentum-resolved dynamics of magnetic correlations in the photo-doped Mott insulator Sr2IrO4.

    PubMed

    Dean, M P M; Cao, Y; Liu, X; Wall, S; Zhu, D; Mankowsky, R; Thampy, V; Chen, X M; Vale, J G; Casa, D; Kim, Jungho; Said, A H; Juhas, P; Alonso-Mori, R; Glownia, J M; Robert, A; Robinson, J; Sikorski, M; Song, S; Kozina, M; Lemke, H; Patthey, L; Owada, S; Katayama, T; Yabashi, M; Tanaka, Yoshikazu; Togashi, T; Liu, J; Rayan Serrao, C; Kim, B J; Huber, L; Chang, C-L; McMorrow, D F; Först, M; Hill, J P

    2016-06-01

    Measuring how the magnetic correlations evolve in doped Mott insulators has greatly improved our understanding of the pseudogap, non-Fermi liquids and high-temperature superconductivity. Recently, photo-excitation has been used to induce similarly exotic states transiently. However, the lack of available probes of magnetic correlations in the time domain hinders our understanding of these photo-induced states and how they could be controlled. Here, we implement magnetic resonant inelastic X-ray scattering at a free-electron laser to directly determine the magnetic dynamics after photo-doping the Mott insulator Sr2IrO4. We find that the non-equilibrium state, 2 ps after the excitation, exhibits strongly suppressed long-range magnetic order, but hosts photo-carriers that induce strong, non-thermal magnetic correlations. These two-dimensional (2D) in-plane Néel correlations recover within a few picoseconds, whereas the three-dimensional (3D) long-range magnetic order restores on a fluence-dependent timescale of a few hundred picoseconds. The marked difference in these two timescales implies that the dimensionality of magnetic correlations is vital for our understanding of ultrafast magnetic dynamics.

  13. Ultrafast energy- and momentum-resolved dynamics of magnetic correlations in the photo-doped Mott insulator Sr2IrO4.

    PubMed

    Dean, M P M; Cao, Y; Liu, X; Wall, S; Zhu, D; Mankowsky, R; Thampy, V; Chen, X M; Vale, J G; Casa, D; Kim, Jungho; Said, A H; Juhas, P; Alonso-Mori, R; Glownia, J M; Robert, A; Robinson, J; Sikorski, M; Song, S; Kozina, M; Lemke, H; Patthey, L; Owada, S; Katayama, T; Yabashi, M; Tanaka, Yoshikazu; Togashi, T; Liu, J; Rayan Serrao, C; Kim, B J; Huber, L; Chang, C-L; McMorrow, D F; Först, M; Hill, J P

    2016-06-01

    Measuring how the magnetic correlations evolve in doped Mott insulators has greatly improved our understanding of the pseudogap, non-Fermi liquids and high-temperature superconductivity. Recently, photo-excitation has been used to induce similarly exotic states transiently. However, the lack of available probes of magnetic correlations in the time domain hinders our understanding of these photo-induced states and how they could be controlled. Here, we implement magnetic resonant inelastic X-ray scattering at a free-electron laser to directly determine the magnetic dynamics after photo-doping the Mott insulator Sr2IrO4. We find that the non-equilibrium state, 2 ps after the excitation, exhibits strongly suppressed long-range magnetic order, but hosts photo-carriers that induce strong, non-thermal magnetic correlations. These two-dimensional (2D) in-plane Néel correlations recover within a few picoseconds, whereas the three-dimensional (3D) long-range magnetic order restores on a fluence-dependent timescale of a few hundred picoseconds. The marked difference in these two timescales implies that the dimensionality of magnetic correlations is vital for our understanding of ultrafast magnetic dynamics. PMID:27159018

  14. Ultrafast energy- and momentum-resolved dynamics of magnetic correlations in the photo-doped Mott insulator Sr2IrO4

    DOE PAGES

    Dean, M. P. M.; Cao, Y.; Liu, X.; Wall, S.; Zhu, D.; Mankowsky, R.; Thampy, V.; Chen, X. M.; Vale, J. G.; Casa, D.; et al

    2016-05-09

    Measuring how the magnetic correlations evolve in doped Mott insulators has greatly improved our understanding of the pseudogap, non-Fermi liquids and high-temperature superconductivity1, 2, 3, 4. Recently, photo-excitation has been used to induce similarly exotic states transiently5, 6, 7. However, the lack of available probes of magnetic correlations in the time domain hinders our understanding of these photo-induced states and how they could be controlled. Here, we implement magnetic resonant inelastic X-ray scattering at a free-electron laser to directly determine the magnetic dynamics after photo-doping the Mott insulator Sr2IrO4. We find that the non-equilibrium state, 2 ps after the excitation,more » exhibits strongly suppressed long-range magnetic order, but hosts photo-carriers that induce strong, non-thermal magnetic correlations. These two-dimensional (2D) in-plane Néel correlations recover within a few picoseconds, whereas the three-dimensional (3D) long-range magnetic order restores on a fluence-dependent timescale of a few hundred picoseconds. In conclusion, the marked difference in these two timescales implies that the dimensionality of magnetic correlations is vital for our understanding of ultrafast magnetic dynamics.« less

  15. Ultrafast energy- and momentum-resolved dynamics of magnetic correlations in the photo-doped Mott insulator Sr2IrO4

    NASA Astrophysics Data System (ADS)

    Dean, M. P. M.; Cao, Y.; Liu, X.; Wall, S.; Zhu, D.; Mankowsky, R.; Thampy, V.; Chen, X. M.; Vale, J. G.; Casa, D.; Kim, Jungho; Said, A. H.; Juhas, P.; Alonso-Mori, R.; Glownia, J. M.; Robert, A.; Robinson, J.; Sikorski, M.; Song, S.; Kozina, M.; Lemke, H.; Patthey, L.; Owada, S.; Katayama, T.; Yabashi, M.; Tanaka, Yoshikazu; Togashi, T.; Liu, J.; Rayan Serrao, C.; Kim, B. J.; Huber, L.; Chang, C.-L.; McMorrow, D. F.; Först, M.; Hill, J. P.

    2016-06-01

    Measuring how the magnetic correlations evolve in doped Mott insulators has greatly improved our understanding of the pseudogap, non-Fermi liquids and high-temperature superconductivity. Recently, photo-excitation has been used to induce similarly exotic states transiently. However, the lack of available probes of magnetic correlations in the time domain hinders our understanding of these photo-induced states and how they could be controlled. Here, we implement magnetic resonant inelastic X-ray scattering at a free-electron laser to directly determine the magnetic dynamics after photo-doping the Mott insulator Sr2IrO4. We find that the non-equilibrium state, 2 ps after the excitation, exhibits strongly suppressed long-range magnetic order, but hosts photo-carriers that induce strong, non-thermal magnetic correlations. These two-dimensional (2D) in-plane Néel correlations recover within a few picoseconds, whereas the three-dimensional (3D) long-range magnetic order restores on a fluence-dependent timescale of a few hundred picoseconds. The marked difference in these two timescales implies that the dimensionality of magnetic correlations is vital for our understanding of ultrafast magnetic dynamics.

  16. The newly developed three-dimensional (3D) and two-dimensional (2D) thyroid ultrasound are strongly correlated, but 2D overestimates thyroid volume in the presence of nodules.

    PubMed

    Rago, T; Bencivelli, W; Scutari, M; Di Cosmo, C; Rizzo, C; Berti, P; Miccoli, P; Pinchera, A; Vitti, P

    2006-05-01

    The newly developed three-dimensional (3D) and two-dimensional (2D) thyroid ultrasound (US) were compared in assessing thyroid volume (TV) in 104 patients: 53 had an isolated thyroid nodule, 32 toxic diffuse goiter, 17 non-toxic multinodular goiter, 1 toxic multinodular goiter and 1 a toxic adenoma. A real-time Technos apparatus (Esaote SpA, Italy) with a 7,5 MHz linear transducer was used. The volume of thyroid lobes by 2D was calculated according to the ellipsoid formula. In the same session, TV by 3D US was calculated using a probe tracking system (in vivo ScanNT Esaote 3.4 MedCom. Darmasdt) and software to reconstruct 3D images, directly giving the lobe volume. There was a very good agreement between 2D and 3D, but in 94/208 lobes with nodular lesions 2D showed a 10% systematic overestimation compared to 3D, the percentage error being higher in lobes with lower volumes. A possible explanation for this result is the inadequacy of the ellipsoid formula in forecasting the correct lobe profile in the presence of nodules. This intrinsic defect of 2D US should be taken into account when evaluating TV in patients with nodular goiter.

  17. Application of the mid-IR radio correlation to the Ĝ sample and the search for advanced extraterrestrial civilisations

    NASA Astrophysics Data System (ADS)

    Garrett, M. A.

    2015-09-01

    Wright et al. (2014, ApJ, 792, 26) have embarked on a search for advanced Karadashev Type III civilisations via the compilation of a sample of sources with extreme mid-IR emission and colours. The aim is to furnish a list of candidate galaxies that might harbour an advanced Kardashev Type III civilisation; in this scenario, the mid-IR emission is then primarily associated with waste heat energy by-products. I apply the mid-IR radio correlation to this Glimpsing Heat from Alien Technology (Ĝ) sample, a catalogue of 93 candidate galaxies compiled by Griffith et al. (2015, ApJS, 217, 25). I demonstrate that the mid-IR and radio luminosities are correlated for the sample, determining a k-corrected value of q22 = 1.35 ± 0.42. By comparison, a similar measurement for 124 galaxies drawn from the First Look Survey (FLS) has q22 = 0.87 ± 0.27. The statistically significant difference of the mean value of q22 for these two samples, taken together with their more comparable far-IR properties, suggests that the Ĝ sample shows excessive emission in the mid-IR. The fact that the Ĝ sample largely follows the mid-IR radio correlation strongly suggests that the vast majority of these sources are associated with galaxies in which natural astrophysical processes are dominant. This simple application of the mid-IR radio correlation can substantially reduce the number of false positives in the Ĝ catalogue since galaxies occupied by advanced Kardashev Type III civilisations would be expected to exhibit very high values of q. I identify nine outliers in the sample with q22> 2 of which at least three have properties that are relatively well explained via standard astrophysical interpretations e.g. dust emission associated with nascent star formation and/or nuclear activity from a heavily obscured AGN. The other outliers have not been studied in any great detail, and are deserving of further observation. I also note that the comparison of resolved mid-IR and radio images of galaxies

  18. Correlation of Global Strain Rate and Left Ventricular Filling Pressure in Patients with Coronary Artery Disease: A 2-D Speckle-Tracking Study.

    PubMed

    Ma, Hong; Wu, Wei-Chun; Xie, Rong-Ai; Gao, Li-Jian; Wang, Hao

    2016-02-01

    The aim of the present study was to evaluate the role of 2-D speckle-tracking imaging in the prediction of left ventricular filling pressure in patients with coronary artery disease (CAD) and normal left ventricular ejection fraction (LVEF). Eighty-four patients with CAD and 30 healthy controls were recruited prospectively. The longitudinal strain rate (SR) curves were determined in three apical views of the left ventricle long axis. Circumferential and radial SR curves were determined in three short-axis views. Left ventricular end-diastolic pressure (LVEDP) was invasively obtained by left heart catheterization. Compared with the 30 controls, the patients with CAD had significantly lower global SR during early diastole (SRe) and higher E/SRe in three directions of myocardial deformation. CAD patients with elevated LVEDP had significantly lower SRe and higher E/SRe of three deformations. Pearson's correlation analysis revealed that LVEDP correlated positively with E/E' ratio, radial SRe and longitudinal and circumferential E/SRe. LVEDP correlated negatively with longitudinal and circumferential SRe and radial E/SRe. Receiver operating characteristic curve analysis revealed that these SR indexes predicted elevated LVEDP (areas under the curve: longitudinal E/SRe = 0.74, circumferential E/SRe = 0.74, circumferential SRe = 0.70, longitudinal SRe = 0.69, radial E/SRe = 0.68, radial SRe = 0.65), but neither was superior to the tissue Doppler imaging index E/E' (area under the curve = 0.84). The present study indicates that 2-D speckle-tracking imaging is a practical method for evaluating LV filling pressure, but it might not provide additional advantages compared with E/E' in CAD patients.

  19. Constant-time 2D and 3D through-bond correlation NMR spectroscopy of solids under 60 kHz MAS

    NASA Astrophysics Data System (ADS)

    Zhang, Rongchun; Ramamoorthy, Ayyalusamy

    2016-01-01

    Establishing connectivity and proximity of nuclei is an important step in elucidating the structure and dynamics of molecules in solids using magic angle spinning (MAS) NMR spectroscopy. Although recent studies have successfully demonstrated the feasibility of proton-detected multidimensional solid-state NMR experiments under ultrafast-MAS frequencies and obtaining high-resolution spectral lines of protons, assignment of proton resonances is a major challenge. In this study, we first re-visit and demonstrate the feasibility of 2D constant-time uniform-sign cross-peak correlation (CTUC-COSY) NMR experiment on rigid solids under ultrafast-MAS conditions, where the sensitivity of the experiment is enhanced by the reduced spin-spin relaxation rate and the use of low radio-frequency power for heteronuclear decoupling during the evolution intervals of the pulse sequence. In addition, we experimentally demonstrate the performance of a proton-detected pulse sequence to obtain a 3D 1H/13C/1H chemical shift correlation spectrum by incorporating an additional cross-polarization period in the CTUC-COSY pulse sequence to enable proton chemical shift evolution and proton detection in the incrementable t1 and t3 periods, respectively. In addition to through-space and through-bond 13C/1H and 13C/13C chemical shift correlations, the 3D 1H/13C/1H experiment also provides a COSY-type 1H/1H chemical shift correlation spectrum, where only the chemical shifts of those protons, which are bonded to two neighboring carbons, are correlated. By extracting 2D F1/F3 slices (1H/1H chemical shift correlation spectrum) at different 13C chemical shift frequencies from the 3D 1H/13C/1H spectrum, resonances of proton atoms located close to a specific carbon atom can be identified. Overall, the through-bond and through-space homonuclear/heteronuclear proximities determined from the 3D 1H/13C/1H experiment would be useful to study the structure and dynamics of a variety of chemical and biological

  20. Constant-time 2D and 3D through-bond correlation NMR spectroscopy of solids under 60 kHz MAS.

    PubMed

    Zhang, Rongchun; Ramamoorthy, Ayyalusamy

    2016-01-21

    Establishing connectivity and proximity of nuclei is an important step in elucidating the structure and dynamics of molecules in solids using magic angle spinning (MAS) NMR spectroscopy. Although recent studies have successfully demonstrated the feasibility of proton-detected multidimensional solid-state NMR experiments under ultrafast-MAS frequencies and obtaining high-resolution spectral lines of protons, assignment of proton resonances is a major challenge. In this study, we first re-visit and demonstrate the feasibility of 2D constant-time uniform-sign cross-peak correlation (CTUC-COSY) NMR experiment on rigid solids under ultrafast-MAS conditions, where the sensitivity of the experiment is enhanced by the reduced spin-spin relaxation rate and the use of low radio-frequency power for heteronuclear decoupling during the evolution intervals of the pulse sequence. In addition, we experimentally demonstrate the performance of a proton-detected pulse sequence to obtain a 3D (1)H/(13)C/(1)H chemical shift correlation spectrum by incorporating an additional cross-polarization period in the CTUC-COSY pulse sequence to enable proton chemical shift evolution and proton detection in the incrementable t1 and t3 periods, respectively. In addition to through-space and through-bond (13)C/(1)H and (13)C/(13)C chemical shift correlations, the 3D (1)H/(13)C/(1)H experiment also provides a COSY-type (1)H/(1)H chemical shift correlation spectrum, where only the chemical shifts of those protons, which are bonded to two neighboring carbons, are correlated. By extracting 2D F1/F3 slices ((1)H/(1)H chemical shift correlation spectrum) at different (13)C chemical shift frequencies from the 3D (1)H/(13)C/(1)H spectrum, resonances of proton atoms located close to a specific carbon atom can be identified. Overall, the through-bond and through-space homonuclear/heteronuclear proximities determined from the 3D (1)H/(13)C/(1)H experiment would be useful to study the structure and dynamics of

  1. A model of adsorption of albumin on the implant surface titanium and titanium modified carbon coatings (MWCNT-EPD). 2D correlation analysis

    NASA Astrophysics Data System (ADS)

    Wesełucha-Birczyńska, Aleksandra; Stodolak-Zych, Ewa; Piś, Wojciech; Długoń, Elżbieta; Benko, Aleksandra; Błażewicz, Marta

    2016-11-01

    Common materials used as orthopedic implants are titanium and its alloys. To improve its compatibility with the environment of a living organism titanium implant surfaces are covered with bioactive layers of MWCNT. During the insertion into a living organism such material is exposed to direct contact with the patient's blood, which includes proteins - eg. albumin. The adsorption of albumin may constitute one of the early stages of implant surface modification serving cell adhesion. An analysis of this phenomenon in terms of the kinetics of deposition of protein on the surface of the implant confirms its biocompatibility in vivo. The proposed working model of the adsorption of albumin allows for choosing the best of time for the protein to form a stable connection with the surface of the titanium implant. Traditional methods of materials engineering and chemistry allow for the obtaining of information about the presence of a protein on the surface (UV-Vis, the wettability). The application of 2D correlation analysis, in turn, gains insight into the dynamics of the changes associated with the deposition of protein (the formation of a uniform layer, the change in conformation). This analysis has allowed for the selection of an optimal time of protein adsorption to the surface of the implant. Better compatibility with the body of the implant provides its modification by introducing layers that accelerate the material-tissue interactions. Such a composition is a layer of carbon nanotubes (MWCNTs) deposited on titanium by the electrophoretic (EPD) method. Using Raman spectroscopy and analyzing the spectra with the 2D correlation method it is possible to gain insight into the molecular structure of this layer. Our studies indicate that albumin in contact with the surface of titanium has obtained stable conformation after 30 min (confirmed by: UV-Vis, Raman). Shifts of the CH2, CH3 stretching bands position as well as an analysis of the amide I band confirms this

  2. A robust cell counting approach based on a normalized 2D cross-correlation scheme for in-line holographic images.

    PubMed

    Ra, Ho-Kyeong; Kim, Hyungseok; Yoon, Hee Jung; Son, Sang Hyuk; Park, Taejoon; Moon, Sangjun

    2013-09-01

    To achieve the important aims of identifying and marking disease progression, cell counting is crucial for various biological and medical procedures, especially in a Point-Of-Care (POC) setting. In contrast to the conventional manual method of counting cells, a software-based approach provides improved reliability, faster speeds, and greater ease of use. We present a novel software-based approach to count in-line holographic cell images using the calculation of a normalized 2D cross-correlation. This enables fast, computationally-efficient pattern matching between a set of cell library images and the test image. Our evaluation results show that the proposed system is capable of quickly counting cells whilst reliably and accurately following human counting capability. Our novel approach is 5760 times faster than manual counting and provides at least 68% improved accuracy compared to other image processing algorithms. PMID:23839256

  3. High-resolution high-sensitivity elemental imaging by secondary ion mass spectrometry: from traditional 2D and 3D imaging to correlative microscopy

    NASA Astrophysics Data System (ADS)

    Wirtz, T.; Philipp, P.; Audinot, J.-N.; Dowsett, D.; Eswara, S.

    2015-10-01

    Secondary ion mass spectrometry (SIMS) constitutes an extremely sensitive technique for imaging surfaces in 2D and 3D. Apart from its excellent sensitivity and high lateral resolution (50 nm on state-of-the-art SIMS instruments), advantages of SIMS include high dynamic range and the ability to differentiate between isotopes. This paper first reviews the underlying principles of SIMS as well as the performance and applications of 2D and 3D SIMS elemental imaging. The prospects for further improving the capabilities of SIMS imaging are discussed. The lateral resolution in SIMS imaging when using the microprobe mode is limited by (i) the ion probe size, which is dependent on the brightness of the primary ion source, the quality of the optics of the primary ion column and the electric fields in the near sample region used to extract secondary ions; (ii) the sensitivity of the analysis as a reasonable secondary ion signal, which must be detected from very tiny voxel sizes and thus from a very limited number of sputtered atoms; and (iii) the physical dimensions of the collision cascade determining the origin of the sputtered ions with respect to the impact site of the incident primary ion probe. One interesting prospect is the use of SIMS-based correlative microscopy. In this approach SIMS is combined with various high-resolution microscopy techniques, so that elemental/chemical information at the highest sensitivity can be obtained with SIMS, while excellent spatial resolution is provided by overlaying the SIMS images with high-resolution images obtained by these microscopy techniques. Examples of this approach are given by presenting in situ combinations of SIMS with transmission electron microscopy (TEM), helium ion microscopy (HIM) and scanning probe microscopy (SPM).

  4. Correlation between 3D microstructural and 2D histomorphometric properties of subchondral bone with healthy and degenerative cartilage of the knee joint.

    PubMed

    Lahm, Andreas; Kasch, Richard; Spank, Heiko; Erggelet, Christoph; Esser, Jan; Merk, Harry; Mrosek, Eike

    2014-11-01

    Cartilage degeneration of the knee joint is considered to be a largely mechanically driven process. We conducted a microstructural and histomorphometric analysis of subchondral bone samples of intact cartilage and in samples with early and higher- grade arthritic degeneration to compare the different states and correlate the findings with the condition of hyaline cartilage. These findings will enable us to evaluate changes in biomechanical properties of subchondral bone during the evolution of arthritic degeneration, for which bone density alone is an insufficient parameter. From a continuous series of 80 patients undergoing implantation of total knee endoprosthesis 30 osteochondral samples with lesions macroscopically classified as ICRS grade 1b (group A) and 30 samples with ICRS grade 3a or 3b lesions (group B) were taken. The bone samples were assessed by 2D histomorphometry (semiautomatic image analysis system) and 3D microstructural analysis (high-resolution micro-CT system). The cartilage was examined using the semiquantitative real-time PCR gene expression of collagen type I and II and aggrecan. Both histomorphometry and microstructural and biomechanical analysis of subchondral bone in groups A and B consistently revealed progressive changes of both bone and cartilage compared with healthy controls. The severity of cartilage degeneration as assessed by RT PCR was significantly correlated with BV/TV (Bone Volume Fraction), Tb.Th (Trabecular Thickness) showed a slight increase. Tb.N (Trabecular Number), Tb.Sp (Trabecular separation) SMI (Structure Model Index), Conn.D (Connectivity Density) and DA (Degree of Anisotropy) were inversely correlated. We saw sclerotic transformation and phagocytic reticulum cells. Bone volume fraction decreased with an increasing distance from the cartilage with the differences compared with healthy controls becoming greater in more advanced cartilage damage. The density of subchondral bone alone is considered an unreliable

  5. Correlation between 3D microstructural and 2D histomorphometric properties of subchondral bone with healthy and degenerative cartilage of the knee joint.

    PubMed

    Lahm, Andreas; Kasch, Richard; Spank, Heiko; Erggelet, Christoph; Esser, Jan; Merk, Harry; Mrosek, Eike

    2014-11-01

    Cartilage degeneration of the knee joint is considered to be a largely mechanically driven process. We conducted a microstructural and histomorphometric analysis of subchondral bone samples of intact cartilage and in samples with early and higher- grade arthritic degeneration to compare the different states and correlate the findings with the condition of hyaline cartilage. These findings will enable us to evaluate changes in biomechanical properties of subchondral bone during the evolution of arthritic degeneration, for which bone density alone is an insufficient parameter. From a continuous series of 80 patients undergoing implantation of total knee endoprosthesis 30 osteochondral samples with lesions macroscopically classified as ICRS grade 1b (group A) and 30 samples with ICRS grade 3a or 3b lesions (group B) were taken. The bone samples were assessed by 2D histomorphometry (semiautomatic image analysis system) and 3D microstructural analysis (high-resolution micro-CT system). The cartilage was examined using the semiquantitative real-time PCR gene expression of collagen type I and II and aggrecan. Both histomorphometry and microstructural and biomechanical analysis of subchondral bone in groups A and B consistently revealed progressive changes of both bone and cartilage compared with healthy controls. The severity of cartilage degeneration as assessed by RT PCR was significantly correlated with BV/TV (Bone Volume Fraction), Tb.Th (Trabecular Thickness) showed a slight increase. Tb.N (Trabecular Number), Tb.Sp (Trabecular separation) SMI (Structure Model Index), Conn.D (Connectivity Density) and DA (Degree of Anisotropy) were inversely correlated. We saw sclerotic transformation and phagocytic reticulum cells. Bone volume fraction decreased with an increasing distance from the cartilage with the differences compared with healthy controls becoming greater in more advanced cartilage damage. The density of subchondral bone alone is considered an unreliable

  6. Infrared Spectroscopic Evidences of Strong Electronic Correlations in (Sr1‑xLax)3Ir2O7

    NASA Astrophysics Data System (ADS)

    Ahn, Gihyeon; Song, S. J.; Hogan, T.; Wilson, S. D.; Moon, S. J.

    2016-09-01

    We report on infrared spectroscopic studies of the electronic response of the (Sr1‑xLax)3Ir2O7 system. Our experiments revealed hallmarks of strong electronic correlations in the evolution of the electronic response across the filling-controlled insulator-metal transition. We observed a collapse of the Jeff = 1/2 Mott gap accompanying the transfer of the spectral weight from the high-energy region to the gap region with electron doping. The intraband conductivity at the metallic side of the transition was found to consist of coherent Drude-like and incoherent responses. The sum rule and the extended Drude model analyses further indicated a large mass enhancement. Our results demonstrate a critical role of the electronic correlations in the charge dynamics of the (Sr1‑xLax)3Ir2O7 system.

  7. Infrared Spectroscopic Evidences of Strong Electronic Correlations in (Sr1−xLax)3Ir2O7

    PubMed Central

    Ahn, Gihyeon; Song, S. J.; Hogan, T.; Wilson, S. D.; Moon, S. J.

    2016-01-01

    We report on infrared spectroscopic studies of the electronic response of the (Sr1−xLax)3Ir2O7 system. Our experiments revealed hallmarks of strong electronic correlations in the evolution of the electronic response across the filling-controlled insulator-metal transition. We observed a collapse of the Jeff = 1/2 Mott gap accompanying the transfer of the spectral weight from the high-energy region to the gap region with electron doping. The intraband conductivity at the metallic side of the transition was found to consist of coherent Drude-like and incoherent responses. The sum rule and the extended Drude model analyses further indicated a large mass enhancement. Our results demonstrate a critical role of the electronic correlations in the charge dynamics of the (Sr1−xLax)3Ir2O7 system. PMID:27599573

  8. Infrared Spectroscopic Evidences of Strong Electronic Correlations in (Sr1-xLax)3Ir2O7.

    PubMed

    Ahn, Gihyeon; Song, S J; Hogan, T; Wilson, S D; Moon, S J

    2016-01-01

    We report on infrared spectroscopic studies of the electronic response of the (Sr1-xLax)3Ir2O7 system. Our experiments revealed hallmarks of strong electronic correlations in the evolution of the electronic response across the filling-controlled insulator-metal transition. We observed a collapse of the Jeff = 1/2 Mott gap accompanying the transfer of the spectral weight from the high-energy region to the gap region with electron doping. The intraband conductivity at the metallic side of the transition was found to consist of coherent Drude-like and incoherent responses. The sum rule and the extended Drude model analyses further indicated a large mass enhancement. Our results demonstrate a critical role of the electronic correlations in the charge dynamics of the (Sr1-xLax)3Ir2O7 system. PMID:27599573

  9. 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

  10. Dynamics-based selective 2D {sup 1}H/{sup 1}H chemical shift correlation spectroscopy under ultrafast MAS conditions

    SciTech Connect

    Zhang, Rongchun; Ramamoorthy, Ayyalusamy

    2015-05-28

    Dynamics plays important roles in determining the physical, chemical, and functional properties of a variety of chemical and biological materials. However, a material (such as a polymer) generally has mobile and rigid regions in order to have high strength and toughness at the same time. Therefore, it is difficult to measure the role of mobile phase without being affected by the rigid components. Herein, we propose a highly sensitive solid-state NMR approach that utilizes a dipolar-coupling based filter (composed of 12 equally spaced 90° RF pulses) to selectively measure the correlation of {sup 1}H chemical shifts from the mobile regions of a material. It is interesting to find that the rotor-synchronized dipolar filter strength decreases with increasing inter-pulse delay between the 90° pulses, whereas the dipolar filter strength increases with increasing inter-pulse delay under static conditions. In this study, we also demonstrate the unique advantages of proton-detection under ultrafast magic-angle-spinning conditions to enhance the spectral resolution and sensitivity for studies on small molecules as well as multi-phase polymers. Our results further demonstrate the use of finite-pulse radio-frequency driven recoupling pulse sequence to efficiently recouple weak proton-proton dipolar couplings in the dynamic regions of a molecule and to facilitate the fast acquisition of {sup 1}H/{sup 1}H correlation spectrum compared to the traditional 2D NOESY (Nuclear Overhauser effect spectroscopy) experiment. We believe that the proposed approach is beneficial to study mobile components in multi-phase systems, such as block copolymers, polymer blends, nanocomposites, heterogeneous amyloid mixture of oligomers and fibers, and other materials.

  11. Threshold photoelectron spectroscopy of the methyl radical isotopomers, CH3, CH2D, CHD2 and CD3: synergy between VUV synchrotron radiation experiments and explicitly correlated coupled cluster calculations.

    PubMed

    Cunha de Miranda, Bárbara K; Alcaraz, Christian; Elhanine, Mohamed; Noller, Bastian; Hemberger, Patrick; Fischer, Ingo; Garcia, Gustavo A; Soldi-Lose, Héloïse; Gans, Bérenger; Mendes, Luiz A Vieira; Boyé-Péronne, Séverine; Douin, Stéphane; Zabka, Jan; Botschwina, Peter

    2010-04-15

    Threshold photoelectron spectra (TPES) of the isotopomers of the methyl radical (CH(3), CH(2)D, CHD(2), and CD(3)) have been recorded in the 9.5-10.5 eV VUV photon energy range using third generation synchrotron radiation to investigate the vibrational spectroscopy of the corresponding cations at a 7-11 meV resolution. A threshold photoelectron-photoion coincidence (TPEPICO) spectrometer based on velocity map imaging and Wiley-McLaren time-of-flight has been used to simultaneously record the TPES of several radical species produced in a Ar-seeded beam by dc flash-pyrolysis of nitromethane (CH(x)D(y)NO(2), x + y = 3). Vibrational bands belonging to the symmetric stretching and out-of-plane bending modes have been observed and P, Q, and R branches have been identified in the analysis of the rotational profiles. Vibrational configuration interaction (VCI), in conjunction with near-equilibrium potential energy surfaces calculated by the explicitly correlated coupled cluster method CCSD(T*)-F12a, is used to calculate vibrational frequencies for the four radical isotopomers and the corresponding cations. Agreement with data from high-resolution IR spectroscopy is very good and a large number of predictions is made. In particular, the calculated wavenumbers for the out-of-plane bending vibrations, nu(2)(CH(3)(+)) = 1404 cm(-1), nu(4)(CH(2)D(+)) = 1308 cm(-1), nu(4)(CHD(2)(+)) = 1205 cm(-1), and nu(2)(CD(3)(+)) = 1090 cm(-1), should be accurate to ca. 2 cm(-1). Additionally, computed Franck-Condon factors are used to estimate the importance of autoionization relative to direct ionization. The chosen models globally account for the observed transitions, but in contrast to PES spectroscopy, evidence for rotational and vibrational autoionization is found. It is shown that state-selected methyl cations can be produced by TPEPICO spectroscopy for ion-molecule reaction studies, which are very important for the understanding of the planetary ionosphere chemistry. PMID:20218643

  12. Observation of metallic surface states in the strongly correlated Kitaev-Heisenberg candidate Na2IrO3

    NASA Astrophysics Data System (ADS)

    Alidoust, Nasser; Liu, Chang; Xu, Su-Yang; Belopolski, Ilya; Qi, Tongfei; Zeng, Minggang; Sanchez, Daniel S.; Zheng, Hao; Bian, Guang; Neupane, Madhab; Liu, Yu-Tzu; Wilson, Stephen D.; Lin, Hsin; Bansil, Arun; Cao, Gang; Hasan, M. Zahid

    2016-06-01

    We report high-resolution angle-resolved photoemission spectroscopy measurements on the honeycomb iridate Na2IrO3 . Our measurements reveal the existence of a metallic surface band feature crossing the Fermi level with nearly linear dispersion and an estimated surface carrier density of 3.2 ×1013cm-2 , which has not been theoretically predicted or experimentally observed, and provides the first evidence for metallic behavior on the boundary of this material, whereas the bulk bands exhibit a robust insulating gap. We further show the lack of theoretically predicted Dirac cones at the M ¯ points of the surface Brillouin zone, which confirms the absence of a stacked quantum spin Hall phase in this material. Our data indicates that the surface ground state of this material is exotic and metallic, unlike as predicted in theory, and establishes Na2IrO3 as a rare example of a strongly correlated spin-orbit insulator with surface metallicity.

  13. Correcting Correlations When Predicting Success in College. IR Applications. Volume 31

    ERIC Educational Resources Information Center

    Saupe, Joe L.; Eimers, Mardy T.

    2011-01-01

    Critics of testing for admission purposes cite the moderate correlations of admissions test scores with success in college. In response, this study applies formulas from classical measurement theory to observed correlations to correct for restricted variances in predictor and success variables. Estimates of the correlations in the population of…

  14. Yo-Yo IR2 testing of elite and sub-elite soccer players: performance, heart rate response and correlations to other interval tests.

    PubMed

    Ingebrigtsen, Jørgen; Bendiksen, Mads; Randers, Morten Bredsgaard; Castagna, Carlo; Krustrup, Peter; Holtermann, Andreas

    2012-01-01

    We examined performance, heart rate response and construct validity of the Yo-Yo IR2 test by testing 111 elite and 92 sub-elite soccer players from Norway and Denmark. VO₂max, Yo-Yo IR1 and repeated sprint tests (RSA) (n = 51) and match-analyses (n = 39) were also performed. Yo-Yo IR2 and Yo-Yo IR1 performance was 41 and 25% better (P < 0.01) for elite than sub-elite players, respectively, and heart rate after 2 and 4 min of the Yo-Yo IR2 test was 20 and 15 bpm (9 and 6% HRmax), respectively, lower (P < 0.01) for elite players. RSA performance and VO₂max was not different between competitive levels (P > 0.05). For top-teams, Yo-Yo IR2 performance (28%) and sprinting distance (25%) during match were greater (P < 0.05) than for bottom-teams. For elite and sub-elite players, Yo-Yo IR2 performance was correlated (P < 0.05) with Yo-Yo IR1 performance (r = 0.74 and 0.76) and mean RSA time (r = -0.74 and -0.34). We conclude that the Yo-Yo IR2 test has a high discriminant and concurrent validity, as it discriminates between players of different within- and between-league competitive levels and is correlated to other frequently used intermittent elite soccer tests.

  15. Cross-correlation and image alignment for multi-band IR sensors

    NASA Astrophysics Data System (ADS)

    Lu, Thomas; Chao, Tien-Hsin; Chen, Kang (Frank); Luong, Andrew; Dewees, Mallory; Yan, Xinyi; Chow, Edward; Torres, Gilbert

    2016-04-01

    We present the development of a cross-correlation algorithm for correlating objects in the long wave, mid wave and short wave Infrared sensor arrays. The goal is to align the images in the multisensor suite by correlating multiple key features in the images. Due to the wavelength differences, the object appears very differently in the sensor images even the sensors focus on the same object. In order to perform accurate correlation of the same object in the multi-band images, we perform image processing on the images so that the features of the object become similar to each other. Fourier domain band pass filters are used to enhance the images. Mexican Hat and Gaussian Derivative Wavelets are used to further enhance the features of the object. A Python based QT graphical user interface has been implemented to carry out the process. We show reliable results of the cross-correlation of the objects in multiple band videos.

  16. The roles of carbohydrates, proteins and lipids in the process of aggregation of natural marine organic matter investigated by means of 2D correlation spectroscopy applied to infrared spectra

    NASA Astrophysics Data System (ADS)

    Mecozzi, Mauro; Pietrantonio, Eva; Pietroletti, Marco

    2009-01-01

    In this paper the marine organic matter soluble in an alkaline medium called extractable humic substance (EHS), was extracted from three sediment samples of Tyrrhenian Sea and separated by precipitation at pH 2 in the two fractions of fulvic acids (FAs) and humic acids (HAs). FAs were further fractionated in seven sub-samples of different molecular weight (mw) by means of seven different ultrafiltration membranes operating in the range between mw < 1 kDa and mw > 100 kDa. Then the qualitative composition of each sample of fractionated FAs and HAs was studied by means of one-dimensional Fourier transform infrared spectroscopy in reflectance mode (FTIR-DRIFT) and by two-dimensional (2D) correlation spectroscopy both in wavelength-wavelength (WW) and in sample-sample (SS) mode. The application of 2D correlation WW spectroscopy allows to elucidate the different roles played by carbohydrates and proteins with respect to some lipid compounds such as fatty acids and ester fatty acids during the process of aggregate formations from mw ˜1 kDa to higher size aggregates. In addition, 2D correlation WW spectroscopy allows to observe some peculiar interactions between carbohydrates and proteins in the formation of EHS aggregates, interactions which vary from a sample to another sample. The results of 2D correlation SS spectroscopy confirm the general evidences obtained by 2D WW spectroscopy and moreover, they also describe the formation of EHS aggregates as a complex process where evolutionary links and connectivity between aggregates of neighbour molecular size ranges are not evident. Two-dimensional correlation spectroscopy applied to FTIR spectroscopy shows to be a powerful tool for the investigation of the mechanisms involved in EHS aggregation because it supports the acquisition of structural information which sometimes can be hardly obtained by one-dimensional FTIR spectroscopy.

  17. Correlations of the IR Luminosity and Eddington Ratio with a Hard X-ray Selected Sample of AGN

    NASA Technical Reports Server (NTRS)

    Mushotzy, Richard F.; Winter, Lisa M.; McIntosh, Daniel H.; Tueller, Jack

    2008-01-01

    We use the SWIFT Burst Alert Telescope (BAT) sample of hard x-ray selected active galactic nuclei (AGN) with a median redshift of 0.03 and the 2MASS J and K band photometry to examine the correlation of hard x-ray emission to Eddington ratio as well as the relationship of the J and K band nuclear luminosity to the hard x-ray luminosity. The BAT sample is almost unbiased by the effects of obscuration and thus offers the first large unbiased sample for the examination of correlations between different wavelength bands. We find that the near-IR nuclear J and K band luminosity is related to the BAT (14 - 195 keV) luminosity over a factor of 10(exp 3) in luminosity (L(sub IR) approx.equals L(sub BAT)(sup 1.25) and thus is unlikely to be due to dust. We also find that the Eddington ratio is proportional to the x-ray luminosity. This new result should be a strong constraint on models of the formation of the broad band continuum.

  18. Recent developments and applications with gas cell correlation spectrometer. [IR sensing of air pollution

    NASA Technical Reports Server (NTRS)

    Barringer, A. R.; Davies, J. H.; Floyd, G.

    1978-01-01

    Gaspec, a gas filter correlation spectrometer, is described. Gaspec is a dual-gas three-channel instrument using two detectors which receive amplitude-shared source signals modulated at the frequency of the chopper. Several units for operation around the 3-5 micron and the 8-15 micron region have been constructed, and gases such as CO2, CO, CH4, HCl, NO, and hydrazines can be detected. Advantages of Gaspec are considered with reference to improvements developed for the basic Cospec (gas cell correlation spectrometer) instrument.

  19. Heralding efficiency and correlated-mode coupling of near-IR fiber-coupled photon pairs

    SciTech Connect

    Dixon, P. Ben; Rosenberg, Danna; Stelmakh, Veronika; Grein, Matthew E.; Bennink, Ryan S.; Dauler, Eric A.; Kerman, Andrew J.; Molnar, Richard J.; Wong, Franco N. C.

    2014-10-06

    We report on a systematic experimental study of heralding efficiency and generation rate of telecom-band infrared photon pairs generated by spontaneous parametric down-conversion and coupled to single mode optical fibers. We define the correlated-mode coupling efficiency--an inherent source efficiency--and explain its relation to heralding efficiency. For our experiment, we developed a reconfigurable computer controlled pump-beam and collection-mode optical apparatus which we used to measure the generation rate and correlated-mode coupling efficiency. The use of low-noise, high-efficiency superconducting-nanowire single-photon-detectors in this setup allowed us to explore focus configurations with low overall photon flux. The measured data agree well with theory and we demonstrated a correlated-mode coupling efficiency of 97%±2%, which is the highest efficiency yet achieved for this type of system. These results confirm theoretical treatments and demonstrate that very high overall heralding efficiencies can, in principle, be achieved in quantum optical systems. We expect that these results and techniques will be widely incorporated into future systems that require, or benefit from, a high heralding efficiency.

  20. Heralding efficiency and correlated-mode coupling of near-IR fiber-coupled photon pairs

    DOE PAGES

    Dixon, P. Ben; Rosenberg, Danna; Stelmakh, Veronika; Grein, Matthew E.; Bennink, Ryan S.; Dauler, Eric A.; Kerman, Andrew J.; Molnar, Richard J.; Wong, Franco N. C.

    2014-10-06

    We report on a systematic experimental study of heralding efficiency and generation rate of telecom-band infrared photon pairs generated by spontaneous parametric down-conversion and coupled to single mode optical fibers. We define the correlated-mode coupling efficiency--an inherent source efficiency--and explain its relation to heralding efficiency. For our experiment, we developed a reconfigurable computer controlled pump-beam and collection-mode optical apparatus which we used to measure the generation rate and correlated-mode coupling efficiency. The use of low-noise, high-efficiency superconducting-nanowire single-photon-detectors in this setup allowed us to explore focus configurations with low overall photon flux. The measured data agree well with theory andmore » we demonstrated a correlated-mode coupling efficiency of 97%±2%, which is the highest efficiency yet achieved for this type of system. These results confirm theoretical treatments and demonstrate that very high overall heralding efficiencies can, in principle, be achieved in quantum optical systems. We expect that these results and techniques will be widely incorporated into future systems that require, or benefit from, a high heralding efficiency.« less

  1. Two-dimensional correlation spectroscopy and principal component analysis studies of temperature-dependent IR spectra of cotton-cellulose.

    PubMed

    Kokot, Serge; Czarnik-Matusewicz, Boguslawa; Ozaki, Yukihiro

    2002-01-01

    The FTIR spectra were measured for raw Uplands Sicala-V2 cotton fibers over a temperature range of 40-325 degrees C to explore the temperature-dependent changes in the hydrogen bonds of cellulose. These cotton-cellulose spectra exhibited complicated patterns in the 3800-2800 cm(-1) region and thus were analyzed by both the exploratory principal component analysis (PCA) and two-dimensional (2-D) correlation spectroscopy methods. The exploratory PCA showed that the spectra separate into two groups on the basis of thermal degradation of the cotton-cellulose and the consequent breakage of intersheet H-bonds present in its structure. Frequency variables, which strongly contributed to each principal component highlighted in its loadings plot, were linked to the frequencies assigned to vibrations of the OH groups involved in different kinds of H-bonds, as well as to vibrations of the CH groups. Deeper insights into reorganization of the temperature-dependent hydrogen bonding were obtained by 2-D correlation spectroscopy. Synchronous and asynchronous spectra were analyzed in the temperature ranges of 40 to 150 and 250 to 320 degrees C, the ranges indicated by PCA. Detailed band assignments of the OH stretching region and changes in the patterns of the hydrogen bonding network of the cotton-cellulose were proposed with the aid of the 2-D correlation spectroscopy analysis. Below 150 degrees C, distinctly different bands assigned to the less stable Ialpha and the more stable Ibeta interchain H-bonds O-6-H-6...O-3' were observed at about 3230 and 3270 cm(-1), respectively. Evaporation of water entrapped in the cellulose network was examined by means of the band at about 3610 cm(-1). The cooperativity of hydrogen bonds, which play a key role in the cellulose conformation, was monitored by frequencies assigned to intrachain H-bonds. It was possible to separate the frequencies assigned to the O-2-H-2...O-6 and O-3-H-3...O-5 intrachain H-bonds into two separate ranges, the spread

  2. The impact of highly correlated potential energy surfaces on the anharmonically corrected IR spectrum of acetonitrile.

    PubMed

    Lutz, Oliver M D; Rode, Bernd M; Bonn, Günther K; Huck, Christian W

    2014-10-15

    This paper discusses the quality and feasibility of highly correlated ab initio techniques in a vibrational self-consistent field (VSCF) approach using acetonitrile as a model system. The topical renormalized coupled-cluster technique exploiting the similarity-transformed Hamiltonian's left eigenstates (i.e. CR-CC(2,3)) is investigated alongside the well-known Hartree-Fock (HF), Møller-Plesset second-order perturbation theory (MP2) and coupled cluster (CCSD(T)) methods. The inclusion of mode triple interactions is discussed and it is found that the use of an effective core potential (ECP) serves as a viable compromise during the highly demanding task of computing such contributions, thus enabling a grid-based evaluation of three mode interaction terms with coupled cluster techniques also for larger molecules. In this context, a previously proposed reduced coupling scheme [1] is investigated, confirming the applicability of this technique to a system exhibiting a rather complex electronic structure. A combination of Ahlrichs' triple-ζ valence polarized (TZVP) basis set with Dunning's set of core-valence correlation functions is found to deliver results in good agreement with experiment while being computationally very feasible. Since CH3CN exhibits four degenerate vibrational degrees of freedom, it serves as an ideal model system for critically assessing the qualities of the degenerate second-order perturbation theory corrected (DPT2) VSCF technique. Besides fundamental vibrations, a thorough investigation of overtone transitions and combination bands is conducted by means of comparing the results to both available and newly recorded experimental data.

  3. The impact of highly correlated potential energy surfaces on the anharmonically corrected IR spectrum of acetonitrile

    NASA Astrophysics Data System (ADS)

    Lutz, Oliver M. D.; Rode, Bernd M.; Bonn, Günther K.; Huck, Christian W.

    2014-10-01

    This paper discusses the quality and feasibility of highly correlated ab initio techniques in a vibrational self-consistent field (VSCF) approach using acetonitrile as a model system. The topical renormalized coupled-cluster technique exploiting the similarity-transformed Hamiltonian's left eigenstates (i.e. CR-CC(2,3)) is investigated alongside the well-known Hartree-Fock (HF), Møller-Plesset second-order perturbation theory (MP2) and coupled cluster (CCSD(T)) methods. The inclusion of mode triple interactions is discussed and it is found that the use of an effective core potential (ECP) serves as a viable compromise during the highly demanding task of computing such contributions, thus enabling a grid-based evaluation of three mode interaction terms with coupled cluster techniques also for larger molecules. In this context, a previously proposed reduced coupling scheme [1] is investigated, confirming the applicability of this technique to a system exhibiting a rather complex electronic structure. A combination of Ahlrichs' triple-ζ valence polarized (TZVP) basis set with Dunning's set of core-valence correlation functions is found to deliver results in good agreement with experiment while being computationally very feasible. Since CH3CN exhibits four degenerate vibrational degrees of freedom, it serves as an ideal model system for critically assessing the qualities of the degenerate second-order perturbation theory corrected (DPT2) VSCF technique. Besides fundamental vibrations, a thorough investigation of overtone transitions and combination bands is conducted by means of comparing the results to both available and newly recorded experimental data.

  4. Automation and validation of micronucleus detection in the 3D EpiDerm™ human reconstructed skin assay and correlation with 2D dose responses.

    PubMed

    Chapman, K E; Thomas, A D; Wills, J W; Pfuhler, S; Doak, S H; Jenkins, G J S

    2014-05-01

    Recent restrictions on the testing of cosmetic ingredients in animals have resulted in the need to test the genotoxic potential of chemicals exclusively in vitro prior to licensing. However, as current in vitro tests produce some misleading positive results, sole reliance on such tests could prevent some chemicals with safe or beneficial exposure levels from being marketed. The 3D human reconstructed skin micronucleus (RSMN) assay is a promising new in vitro approach designed to assess genotoxicity of dermally applied compounds. The assay utilises a highly differentiated in vitro model of the human epidermis. For the first time, we have applied automated micronucleus detection to this assay using MetaSystems Metafer Slide Scanning Platform (Metafer), demonstrating concordance with manual scoring. The RSMN assay's fixation protocol was found to be compatible with the Metafer, providing a considerably shorter alternative to the recommended Metafer protocol. Lowest observed genotoxic effect levels (LOGELs) were observed for mitomycin-C at 4.8 µg/ml and methyl methanesulfonate (MMS) at 1750 µg/ml when applied topically to the skin surface. In-medium dosing with MMS produced a LOGEL of 20 µg/ml, which was very similar to the topical LOGEL when considering the total mass of MMS added. Comparisons between 3D medium and 2D LOGELs resulted in a 7-fold difference in total mass of MMS applied to each system, suggesting a protective function of the 3D microarchitecture. Interestingly, hydrogen peroxide (H2O2), a positive clastogen in 2D systems, tested negative in this assay. A non-genotoxic carcinogen, methyl carbamate, produced negative results, as expected. We also demonstrated expression of the DNA repair protein N-methylpurine-DNA glycosylase in EpiDerm™. Our preliminary validation here demonstrates that the RSMN assay may be a valuable follow-up to the current in vitro test battery, and together with its automation, could contribute to minimising unnecessary in vivo

  5. Interactions between 1alpha,25(OH)2D3 and residues in the ligand-binding pocket of the vitamin D receptor: a correlated fragment molecular orbital study.

    PubMed

    Yamagishi, Kenji; Tokiwa, Hiroaki; Makishima, Makoto; Yamada, Sachiko

    2010-07-01

    To provide physicochemical insight into the role of each residue in the ligand-binding pocket (LBP) of the vitamin D receptor (VDR), we evaluated the energies of the interactions between the LBP residues and 1alpha,25(OH)2D3 by using an ab initio fragment molecular orbital (FMO) method at the Møller-Plesset second-order perturbation (MP2) level. This FMO-MP2 method can be used to correctly evaluate both electrostatic and van der Waals dispersion interactions, and it affords these interaction energies separately. We deduced the nature of each interaction and determined the importance of all the LBP residues involved in ligand recognition by the VDR. We previously reported the results of alanine-scanning mutational analysis (ASMA) of all 34 non-alanine residues lining the LBP of the human VDR. The theoretical results in combination with the ASMA results enabled us to assign the role of each LBP residue. We concluded that electrostatic interactions are the major determinant of the ligand-binding activity and ligand recognition specificity and that van der Waals interactions are important for protein folding and, in turn, for cofactor binding.

  6. Feasibility and correlation of standard 2D speckle tracking echocardiography and automated function imaging derived parameters of left ventricular function during dobutamine stress test.

    PubMed

    Wierzbowska-Drabik, Karina; Hamala, Piotr; Roszczyk, Nikolina; Lipiec, Piotr; Plewka, Michał; Kręcki, Radosław; Kasprzak, Jarosław Damian

    2014-04-01

    Speckle tracking echocardiography (STE) is a method of quantitative assessment of myocardial function complementary to ejection fraction and visual evaluation. Standard STE analysis, demands manual tracing of the myocardium whereas automated function imaging (AFI) offers more convenient (based on selection of three points) assessment of longitudinal strain. Nevertheless, feasibility and correlation between both methods were not thoroughly examined, especially during tachycardia at peak stage of dobutamine stress echocardiography (DSE). We performed DSE in 238 patients (pts) with recording of apical views during baseline (0) and peak (1) DSE and analyzed them by STE and AFI. According to angiography, 127/238 pts had significant (≥70%) lesions in coronary arteries. We assessed correlations between STE and AFI derived peak systolic longitudinal strain values for global and regional parameters, feasibility, time of analysis and interobserver agreement. Global systolic longitudinal strain measured during baseline and peak stage of DSE by AFI showed very good correlation with standard STE parameters, with correlation coefficients r = 0.90 and r = 0.86 respectively (p < 0.0001). For regional parameters correlation coefficients ranged from 0.83 to 0.85 for baseline and from 0.70 to 0.79 for peak DSE. Both methods provided good and similar feasibility with only 1% segments excluded from analysis at peak stage of DSE with shorter time and lower coefficient of variance offered by AFI. Global and regional longitudinal strain achieved by faster and less operator-dependent AFI method correlate well with standard more time-consuming STE analysis during baseline and peak stage of DSE.

  7. Prediction of {sup 2}D Rydberg energy levels of {sup 6}Li and {sup 7}Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

    SciTech Connect

    Bubin, Sergiy; Sharkey, Keeper L.; Adamowicz, Ludwik

    2013-04-28

    Very accurate variational nonrelativistic finite-nuclear-mass calculations employing all-electron explicitly correlated Gaussian basis functions are carried out for six Rydberg {sup 2}D states (1s{sup 2}nd, n= 6, Horizontal-Ellipsis , 11) of the {sup 7}Li and {sup 6}Li isotopes. The exponential parameters of the Gaussian functions are optimized using the variational method with the aid of the analytical energy gradient determined with respect to these parameters. The experimental results for the lower states (n= 3, Horizontal-Ellipsis , 6) and the calculated results for the higher states (n= 7, Horizontal-Ellipsis , 11) fitted with quantum-defect-like formulas are used to predict the energies of {sup 2}D 1s{sup 2}nd states for {sup 7}Li and {sup 6}Li with n up to 30.

  8. Correlation of CpG Island Methylation of the Cytochrome P450 2E1/2D6 Genes with Liver Injury Induced by Anti-Tuberculosis Drugs: A Nested Case-Control Study

    PubMed Central

    Zhang, Jinling; Zhu, Xuebin; Li, Yuhong; Zhu, Lingyan; Li, Shiming; Zheng, Guoying; Ren, Qi; Xiao, Yonghong; Feng, Fumin

    2016-01-01

    This study investigated the role of CpG island methylation of the CYP2E1 and CYP2D6 genes in liver injury induced by anti-TB drugs from an epigenetic perspective in a Chinese cohort. A 1:1 matched nested case-control study design was applied. Pulmonary tuberculosis (TB) patients, who underwent standard anti-TB therapy and developed liver injury were defined as cases, while those who did not develop liver injury were defined as control. The two groups were matched in terms of sex, treatment regimen, and age. In 114 pairs of cases, CpG island methylation levels of the CYP2E1 and CYP2D6 genes in plasma cell-free DNA were found to be significantly correlated with the occurrence of anti-TB drug-induced liver injury (ADLI), with odds ratio (OR) values of 2.429 and 3.500, respectively (p < 0.01). Moreover, through multivariate logistic regression analysis, CpG island methylation of the CYP2E1 and CYP2D6 genes in plasma cell-free DNA were found to be significantly correlated with the occurrence of ADLI, with adjusted OR values of 4.390 (95% confidence interval (CI): 1.982–9.724) and 9.193 (95% CI: 3.624–25.888), respectively (p < 0.001). These results suggest that aberrantly elevated methylation of CpG islands of the CYP2E1 and CYP2D6 genes in plasma cell-free DNA may increase the risk of ADLI in Chinese TB patients. PMID:27490558

  9. Two-component model of 2D trigger-associated hadron correlations on rapidity space yta×ytt derived from 1D pt spectra for p-p collisions at s=200GeV

    NASA Astrophysics Data System (ADS)

    Trainor, Thomas A.; Prindle, Duncan J.

    2013-11-01

    A two-component model (TCM) for single-particle pt spectra describes 200 GeV p-p data accurately. Based on that TCM a spectrum hard component was isolated that is related quantitatively to pQCD predictions for jet fragmentation down to low jet energies (≈3GeV). Here we address jet-related structure in 2D trigger-associated (TA) correlations as a more-detailed method to explore the kinematic limits of low-energy jet production and low-momentum jet fragment structure in p-p collisions. We derive a TCM for p-p TA correlations that can be used to isolate 2D jet-related structure. Inferred minimum-bias (mainly low-energy) jet-related TA correlations may challenge several major assumptions about jet production in p-p (and A-A) collisions. These results should be relevant to p-p underlying-event studies and Monte Carlo predictions of multiple parton interactions.

  10. 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.

  11. 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.

  12. A rapid-pressure correlation representation consistent with the Taylor-Proudman theorem materially-frame-indifferent in the 2D limit

    NASA Technical Reports Server (NTRS)

    Ristorcelli, J. R.; Lumley, J. L.; Abid, R.

    1994-01-01

    A nonlinear representation for the rapid-pressure correlation appearing in the Reynolds stress equations, consistent with the Taylor-Proudman theorem, is presented. The representation insures that the modeled second-order equations are frame-invariant with respect to rotation when the flow is two-dimensional in planes perpendicular to the axis of rotation. The representation satisfies realizability in a new way: a special ansatz is used to obtain analytically, the values of coefficients valid away from the realizability limit: the model coefficients are functions of the state of the turbulence that are valid for all states of the mechanical turbulence attaining their constant limiting values only when the limit state is achieved. Utilization of all the mathematical constraints are not enough to specify all the coefficients in the model. The unspecified coefficients appear as free parameters which are used to insure that the representation is asymptotically consistent with the known equilibrium states of a homogeneous sheared turbulence. This is done by insuring that the modeled evolution equations have the same fixed points as those obtained from computer and laboratory experiments for the homogeneous shear. Results of computations of the homogeneous shear, with and without rotation, and with stabilizing and destabilizing curvature, are shown. Results are consistently better, in a wide class of flows which the model not been calibrated, than those obtained with other nonlinear models.

  13. 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.

  14. 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

  15. Design procedures for Strain Hardening Cement Composites (SHCC) and measurement of their shear properties by mechanical and 2-D Digital Image Correlation (DIC) method

    NASA Astrophysics Data System (ADS)

    Aswani, Karan

    The main objective of this study is to investigate the behaviour and applications of strain hardening cement composites (SHCC). Application of SHCC for use in slabs of common configurations was studied and design procedures are prepared by employing yield line theory and integrating it with simplified tri-linear model developed in Arizona State University by Dr. Barzin Mobasher and Dr. Chote Soranakom. Intrinsic material property of moment-curvature response for SHCC was used to derive the relationship between applied load and deflection in a two-step process involving the limit state analysis and kinematically admissible displacements. For application of SHCC in structures such as shear walls, tensile and shear properties are necessary for design. Lot of research has already been done to study the tensile properties and therefore shear property study was undertaken to prepare a design guide. Shear response of textile reinforced concrete was investigated based on picture frame shear test method. The effects of orientation, volume of cement paste per layer, planar cross-section and volume fraction of textiles were investigated. Pultrusion was used for the production of textile reinforced concrete. It is an automated set-up with low equipment cost which provides uniform production and smooth final surface of the TRC. A 3-D optical non-contacting deformation measurement technique of digital image correlation (DIC) was used to conduct the image analysis on the shear samples by means of tracking the displacement field through comparison between the reference image and deformed images. DIC successfully obtained full-field strain distribution, displacement and strain versus time responses, demonstrated the bonding mechanism from perspective of strain field, and gave a relation between shear angle and shear strain.

  16. Two-dimensional hetero-spectral mid-infrared and near-infrared correlation spectroscopy for discrimination adulterated milk.

    PubMed

    Yang, Renjie; Liu, Rong; Dong, Guimei; Xu, Kexin; Yang, Yanrong; Zhang, Weiyu

    2016-03-15

    A new approach for discriminant analysis of adulterated milk is proposed based on two-dimensional (2D) hetero-spectral near-infrared (NIR) and mid-infrared (IR) correlation spectroscopy along with multi-way partial least squares discriminant analysis (NPLS-DA). NIR transmittance spectra and IR attenuated total reflection spectra of pure milk and adulterated milk with level of melamine varying from 0.03 to 3 g·L(-1) were collected at room temperature. The synchronous 2D hetero-spectral IR/NIR correlation spectra of all samples were calculated to build a discriminant model to classify adulterated milk and pure milk. Also, the NPLS-DA models were built based on synchronous 2D homo-spectral NIR/NIR and IR/IR correlation spectra, respectively. Comparison results showed that the NPLS-DA model could provide better results using 2D hetero-spectral IR/NIR correlation spectra than using 2D homo-spectral NIR/NIR and 2D IR/IR correlation spectra.

  17. Nature of the magnetic correlations in photo-doped and chemically-doped spin-orbit Mott insulator Sr2IrO4

    NASA Astrophysics Data System (ADS)

    Dean, Mark P. M.

    In the iridates, competition between spin-orbit coupling, crystal field, and electronic correlation has lead to the observation of several novel states. Particularly notable is the spin-orbit Mott insulating state in Sr2IrO4 which has close analogies to the high temperature superconducting cuprates. This talk will describe the nature of the magnetic correlations in Sr2IrO4 and how the magnetic correlations can be modified by two different doping schemes. I will first describe doping via photo-excitation in which we use femtosecond infrared pulses to excite carriers across the Mott gap. After excitation, we probe the resulting magnetic state as a function of time delay using the first implementation of magnetic resonant inelastic X-ray scattering at a free electron laser. We find that the non-equilibrium state 2 ps after the excitation has strongly suppressed long-range magnetic order, but hosts photo-carriers that induce strong, non-thermal magnetic correlations. The magnetism recovers its two-dimensional in-plane Néel correlations on a timescale of a few ps, while the three-dimensional long range magnetic order is restored over a far longer, fluence-dependent timescale of a few 100 ps. In the second part of the talk I will describe chemical doping via Ir-Ru substitution. In this situation, we find that with increased Ru concentration, the dispersive magnetic excitations in the parent compound become almost momentum-independent, opening a magnetic gap > 150 meV. We attribute this gap to the combined effects of disorder and Ir-Ru interactions. Work performed at Brookhaven National Laboratory was supported by the US Department of Energy, Division of Materials Science, under Contract No. DE-AC02-98CH10886.

  18. Strong lattice correlation of non-equilibrium quasiparticles in a pseudospin-1/2 Mott insulator Sr2IrO4

    DOE PAGES

    Li, Yuelin; Schaller, Richard D.; Zhu, Mengze; Walko, Donald A.; Kim, Jungho; Ke, Xianglin; Miao, Ludi; Mao, Z. Q.

    2016-01-20

    In correlated oxides the coupling of quasiparticles to other degrees of freedom such as spin and lattice plays critical roles in the emergence of symmetry-breaking quantum ordered states such as high temperature superconductivity. We report a strong lattice coupling of photon-induced quasiparticles in spin-orbital coupling Mott insulator Sr2IrO4 probed via optical excitation. Combining time-resolved x-ray diffraction and optical spectroscopy techniques, we reconstruct a spatiotemporal map of the diffusion of these quasiparticles. Lastly, due to the unique electronic configuration of the quasiparticles, the strong lattice correlation is unexpected but extends the similarity between Sr2IrO4 and cuprates to a new dimension ofmore » electron-phonon coupling which persists under highly non-equilibrium conditions.« less

  19. Strong lattice correlation of non-equilibrium quasiparticles in a pseudospin-1/2 Mott insulator Sr2IrO4

    PubMed Central

    Li, Yuelin; Schaller, Richard D.; Zhu, Mengze; Walko, Donald A.; Kim, Jungho; Ke, Xianglin; Miao, Ludi; Mao, Z. Q.

    2016-01-01

    In correlated oxides the coupling of quasiparticles to other degrees of freedom such as spin and lattice plays critical roles in the emergence of symmetry-breaking quantum ordered states such as high temperature superconductivity. We report a strong lattice coupling of photon-induced quasiparticles in spin-orbital coupling Mott insulator Sr2IrO4 probed via optical excitation. Combining time-resolved x-ray diffraction and optical spectroscopy techniques, we reconstruct a spatiotemporal map of the diffusion of these quasiparticles. Due to the unique electronic configuration of the quasiparticles, the strong lattice correlation is unexpected but extends the similarity between Sr2IrO4 and cuprates to a new dimension of electron-phonon coupling which persists under highly non-equilibrium conditions. PMID:26787094

  20. Cross-correlating Cosmic IR and X-ray Background Fluctuations: Evidence of Significant Black Hole Populations Among the CIB Sources

    NASA Technical Reports Server (NTRS)

    Cappelluti, N.; Kashlinsky, A.; Arendt, R. G.; Comastri, A.; Fazio, G. G.; Finoguenov, A.; Hasinger, G.; Mather, J. C.; Miyaji, T; Moseley, S. H.

    2013-01-01

    In order to understand the nature of the sources producing the recently uncovered cosmic infrared background (CIB) fluctuations, we study cross-correlations between the fluctuations in the source-subtracted CIB from Spitzer/IRAC data and the unresolved cosmic X-ray background from deep Chandra observations. Our study uses data from the EGS/AEGIS field, where both data sets cover an approx = 8' x 45' region of the sky. Our measurement is the cross-power spectrum between the IR and X-ray data. The cross-power signal between the IRAC maps at 3.6 micron and 4.5 micron and the Chandra [0.5-2] keV data has been detected, at angular scales approx >20'', with an overall significance of approx = 3.8 sigma and approx. = 5.6 sigma, respectively. At the same time we find no evidence of significant cross-correlations at the harder Chandra bands. The cross-correlation signal is produced by individual IR sources with 3.6 micron and 4.5 micron magnitudes m(sub AB) approx. > 25-26 and [0.5-2] keV X-ray fluxes << 7 × 10(exp -177 erg sq. cm/ s. We determine that at least 15%-25% of the large scale power of the CIB fluctuations is correlated with the spatial power spectrum of the X-ray fluctuations. If this correlation is attributed to emission from accretion processes at both IR and X-ray wavelengths, this implies a much higher fraction of accreting black holes than among the known populations. We discuss the various possible origins for the cross-power signal and show that neither local foregrounds nor the known remaining normal galaxies and active galactic nuclei can reproduce the measurements. These observational results are an important new constraint on theoretical modeling of the near-IR CIB fluctuations. local foregrounds, nor the known remaining normal galaxies and active galactic nuclei (AGN) can reproduce the measurements. These observational results are an important new constraint on theoretical modeling of the near-IR CIB fluctuations

  1. Methyl Acetate Synthesis by Esterification on the Modified Ferrierite: Correlation of Acid Sites Measured by Pyridine IR and NH3-TPD for Steady-State Activity.

    PubMed

    Park, Jae Hyun; Pang, Changhyun; Chung, Chan-Hwa; Bae, Jong Wook

    2016-05-01

    The amounts of Brønsted acid sites on K, P, and Zr-modified microporous Ferrierite zeolite were investigated through pyridine FT-IR and NH3-TPD analyses. P-modified Ferrierite showed a superior catalytic activity for methyl acetate synthesis by esterification of methanol and acetic acid. The catalytic activity at steady-state with the acidic properties of as-prepared catalysts was well correlated with the results of pyridine FT-IR (intensity ratio of Brønsted acid sites to total acid sites) compared with that of NH3-TPD. The results can suggest the proper and simple method to estimate the esterification activity at steady-state using the measured acid sites on the as-prepared zeolites. PMID:27483801

  2. NUBOW-2D Inelastic

    2002-01-31

    This program solves the two-dimensional mechanical equilbrium configuration of a core restraint system, which is subjected to radial temperature and flux gradients, on a time increment basis. At each time increment, the code calculates the irradiation creep and swelling strains for each duct from user-specified creep and swelling correlations. Using the calculated thermal bowing, inelastic bowing and the duct dilation, the corresponding equilibrium forces, beam deflections, total beam displacements, and structural reactivity changes are calculated.

  3. 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.

  4. Nano-spatial parameters from 3D to 2D lattice dimensionality by organic variant in [ZnCl4]- [R]+ hybrid materials: Structure, architecture-lattice dimensionality, microscopy, optical Eg and PL correlations

    NASA Astrophysics Data System (ADS)

    Kumar, Ajit; Verma, Sanjay K.; Alvi, P. A.; Jasrotia, Dinesh

    2016-04-01

    The nanospatial morphological features of [ZnCl]- [C5H4NCH3]+ hybrid derivative depicts 28 nm granular size and 3D spreader shape packing pattern as analyzed by FESEM and single crystal XRD structural studies. The organic moiety connect the inorganic components through N-H+…Cl- hydrogen bond to form a hybrid composite, the replacement of organic derivatives from 2-methylpyridine to 2-Amino-5-choloropyridine results the increase in granular size from 28nm to 60nm and unit cell packing pattern from 3D-2D lattice dimensionality along ac plane. The change in optical energy direct band gap value from 3.01eV for [ZnCl]- [C5H4NCH3]+ (HM1) to 3.42eV for [ZnCl]- [C5H5ClN2]+ (HM2) indicates the role of organic moiety in optical properties of hybrid materials. The photoluminescence emission spectra is observed in the wavelength range of 370 to 600 nm with maximum peak intensity of 9.66a.u. at 438 nm for (HM1) and 370 to 600 nm with max peak intensity of 9.91 a.u. at 442 nm for (HM2), indicating that the emission spectra lies in visible range. PL excitation spectra depicts the maximum excitation intensity [9.8] at 245.5 nm for (HM1) and its value of 9.9 a.u. at 294 nm, specify the excitation spectra lies in UV range. Photoluminescence excitation spectra is observed in the wavelength range of 280 to 350 nm with maximum peak intensity of 9.4 a.u. at 285.5 nm and 9.9 a.u. at 294 and 297 nm, indicating excitation in the UV spectrum. Single crystal growth process and detailed physiochemical characterization such as XRD, FESEM image analysis photoluminescence property reveals the structure stability with non-covalent interactions, lattice dimensionality (3D-2D) correlations interweaving into the design of inorganic-organic hybrid materials.

  5. Protein Expression for Novel Prognostic Markers (Cyclins D1, D2, D3, B1, B2, ITGβ7, FGFR3, PAX5) Correlate With Previously Reported Gene Expression Profile Patterns in Plasma Cell Myeloma.

    PubMed

    Mansoor, Adnan; Akhter, Ariz; Pournazari, Payam; Mahe, Etienne; Shariff, Sami; Farooq, Fahad; Elyamany, Ghaleb; Shahbani-Rad, Meer-Taher; Rashid-Kolvear, Fariborz

    2015-01-01

    Among plasma cell myeloma (PCM) patients, gene expression profiling (GEP)-based molecular classification has proven to be an independent predictor of survival, after autologous stem cell transplantation. However, GEP has limited routine clinical applicability given its complex methodology, high cost, and limited availability in clinical laboratories. In this study, we have evaluated biomarkers identified from GEP discoveries, utilizing immunohistochemistry (IHC) platform in a cohort of PCM patients. IHC staining for cyclins B1, B2, D1, D2, D3, FGFR3, PAX5, and integrin β7 (ITGβ7) was performed on the bone marrow biopsies of 93 newly diagnosed PCM patients. Expression of FGFR3 was noted in 10 (11%) samples correlating completely with t(4;14)(p16;q32) results (P<0.001); however, the association between FGFR3 and cyclin D2 expression was not significant (P=0.14). ITGβ7 expression was present in 9/93 (9%) patients and all these samples also demonstrated upregulated expression of cyclin D2 (P=0.014). Expression of cyclins D1, D2, and D3 was variable in this cohort. Positive protein expression of cyclin D1 was noted in 30/93 (32%), D2 in 17/93 (18%), and D3 in 5/93 (5%) samples. Coexpression of cyclins D1 and D2 was observed in 13/93 (14%) samples, whereas 28 (30%) samples were negative for all the 3 cyclin D proteins. Cyclin B1 was not expressed in any sample, despite adequate staining in positive controls. Cyclin B2 was expressed in 33/93 (35%) and PAX5 protein was noted in 7/93 (8%) samples. In summary, we have demonstrated that mRNA-based prognostic markers can be detected by routine IHC in decalcified bone marrow samples. This approach may provide a useful tool for the wider adoption of prognostic makers for risk stratification of PCM patients. We anticipate that such an approach might allow patients with high-risk immunoprofiles to be considered for other potential novel therapeutic agents, potentially sparing some patients the toxicity of stem cell transplant.

  6. Evidence for variable, correlated X-ray and optical/IR extinction towards the nearby, pre-main-sequence binary TWA 30

    NASA Astrophysics Data System (ADS)

    Principe, David A.; Sacco, G.; Kastner, J. H.; Stelzer, B.; Alcalá, J. M.

    2016-06-01

    We present contemporaneous XMM-Newton X-ray and ground-based optical/near-IR spectroscopic observations of the nearby (D ≈ 42 pc), low-mass (mid-M) binary system TWA 30A and 30B. The components of this wide (separation ˜3400 au) binary are notable for their nearly edge-on disc viewing geometries, high levels of variability, and evidence for collimated stellar outflows. We obtained XMM-Newton X-ray observations of TWA 30A and 30B in 2011 June and July, accompanied (respectively) by Infrared Telescope Facility SpeX (near-IR) and VLT XSHOOTER (visible/near-IR) spectroscopy obtained within ˜20 h of the X-ray observations. TWA 30A was detected in both XMM-Newton observations at relatively faint intrinsic X-ray luminosities (LX ˜ 8 × 1027 erg s-1) compared to stars of similar mass and age. The intrinsic (0.15-2.0 keV) X-ray luminosities measured in 2011 had decreased by a factor 20-100 relative to a 1990 (ROSAT) X-ray detection. TWA 30B was not detected, and we infer an upper limit on its X-ray Luminosity of LX ≲ 3.0 × 1027 erg s-1. We measured a decrease in visual extinction towards TWA 30A (from AV ≈ 14.9 to AV ≈ 4.7) between the two 2011 observing epochs, and we find evidence for a corresponding significant decrease in X-ray absorbing column (NH). The apparent correlated change in AV and NH is suggestive of variable obscuration of the stellar photosphere by disc material composed of both gas and dust. However, in both observations, the inferred NH to AV ratio is lower than that typical of the interstellar medium, suggesting that the disc is either depleted of gas or is deficient in metals in the gas phase.

  7. 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).

  8. Raman signatures of strong Kitaev exchange correlations in (Na1-xLix)2IrO3: Experiments and theory

    NASA Astrophysics Data System (ADS)

    Nath Gupta, Satyendra; Sriluckshmy, P. V.; Mehlawat, Kavita; Balodhi, Ashiwini; Mishra, Dileep K.; Hassan, S. R.; Ramakrishnan, T. V.; Muthu, D. V. S.; Singh, Yogesh; Sood, A. K.

    2016-05-01

    Inelastic light scattering studies on single crystals of (Na1-x Li x )2IrO3 (x = 0, 0.05 and 0.15) show a polarization-independent broad band at ˜ 2750 cm-1 with a large band-width ˜ 1800 \\text{cm}-1 . For Na2IrO3 the broad band is seen for temperatures ≤ 200 \\text{K} and persists inside the magnetically ordered state. For Li samples, the intensity of this mode increases, shifts to lower wave numbers, and persists to higher temperatures. Such a mode has recently been predicted (by Knolle et al.) as a signature of the Kitaev spin liquid. We assign the observation of the broad band to be a signature of strong Kitaev exchange correlations. The fact that the broad band persists even inside the magnetically ordered state suggests that dynamically fluctuating moments survive even below T N . This is further supported by our mean-field calculations. The Raman response calculated in mean-field theory shows that the broad band predicted for the SL state survives in the magnetically ordered state near the zigzag-spin liquid phase boundary. A comparison with the theoretical model gives an estimate of the Kitaev exchange interaction parameter to be J_K≈ 57 \\text{meV} .

  9. 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.

  10. Diagnostic performance of 3D TSE MRI versus 2D TSE MRI of the knee at 1.5 T, with prompt arthroscopic correlation, in the detection of meniscal and cruciate ligament tears*

    PubMed Central

    Chagas-Neto, Francisco Abaeté; Nogueira-Barbosa, Marcello Henrique; Lorenzato, Mário Müller; Salim, Rodrigo; Kfuri-Junior, Maurício; Crema, Michel Daoud

    2016-01-01

    Objective To compare the diagnostic performance of the three-dimensional turbo spin-echo (3D TSE) magnetic resonance imaging (MRI) technique with the performance of the standard two-dimensional turbo spin-echo (2D TSE) protocol at 1.5 T, in the detection of meniscal and ligament tears. Materials and Methods Thirty-eight patients were imaged twice, first with a standard multiplanar 2D TSE MR technique, and then with a 3D TSE technique, both in the same 1.5 T MRI scanner. The patients underwent knee arthroscopy within the first three days after the MRI. Using arthroscopy as the reference standard, we determined the diagnostic performance and agreement. Results For detecting anterior cruciate ligament tears, the 3D TSE and routine 2D TSE techniques showed similar values for sensitivity (93% and 93%, respectively) and specificity (80% and 85%, respectively). For detecting medial meniscal tears, the two techniques also had similar sensitivity (85% and 83%, respectively) and specificity (68% and 71%, respectively). In addition, for detecting lateral meniscal tears, the two techniques had similar sensitivity (58% and 54%, respectively) and specificity (82% and 92%, respectively). There was a substantial to almost perfect intraobserver and interobserver agreement when comparing the readings for both techniques. Conclusion The 3D TSE technique has a diagnostic performance similar to that of the routine 2D TSE protocol for detecting meniscal and anterior cruciate ligament tears at 1.5 T, with the advantage of faster acquisition. PMID:27141127

  11. 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.

  12. 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

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. Monoterpene Unknowns Identified Using IR, [to the first power]H-NMR, [to the thirteenth power]C-NMR, DEPT, COSY, and HETCOR

    ERIC Educational Resources Information Center

    Alty, Lisa T.

    2005-01-01

    A study identifies a compound from a set of monoterpenes using infrared (IR) and one-dimensional (1D) nuclear magnetic resonance (NMR) techniques. After identifying the unknown, each carbon and proton signal can be interpreted and assigned to the structure using the information in the two-dimensional (2D) NMR spectra, correlation spectroscopy…

  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. Study on Senna alata and its different extracts by Fourier transform infrared spectroscopy and two-dimensional correlation infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Adiana, M. A.; Mazura, M. P.

    2011-04-01

    Senna alata L. commonly known as candle bush belongs to the family of Fabaceae and the plant has been reported to possess anti-inflammatory, analgesic, laxative and antiplatelet-aggregating activity. 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 infrared correlation spectroscopy (2D-IR) to study the main constituents of S. alata and its different extracts (extracted by hexane, dichloromethane, ethyl acetate and methanol in turn). The findings indicated that FT-IR and 2D-IR can provide many holistic variation rules of chemical constituents. Use of the macroscopical fingerprint characters of FT-IR and 2D-IR spectrum can identify the main chemical constituents in medicinal materials and their extracts, but also compare the components differences among similar samples. In a conclusion, FT-IR spectroscopy combined with 2D correlation analysis provides a powerful method for the quality control of traditional medicines.

  20. The agreement between 3D, standard 2D and triplane 2D speckle tracking: effects of image quality and 3D volume rate

    PubMed Central

    Stöbe, Stephan; Tarr, Adrienn; Pfeiffer, Dietrich; Hagendorff, Andreas

    2014-01-01

    Comparison of 3D and 2D speckle tracking performed on standard 2D and triplane 2D datasets of normal and pathological left ventricular (LV) wall-motion patterns with a focus on the effect that 3D volume rate (3DVR), image quality and tracking artifacts have on the agreement between 2D and 3D speckle tracking. 37 patients with normal LV function and 18 patients with ischaemic wall-motion abnormalities underwent 2D and 3D echocardiography, followed by offline speckle tracking measurements. The values of 3D global, regional and segmental strain were compared with the standard 2D and triplane 2D strain values. Correlation analysis with the LV ejection fraction (LVEF) was also performed. The 3D and 2D global strain values correlated good in both normally and abnormally contracting hearts, though systematic differences between the two methods were observed. Of the 3D strain parameters, the area strain showed the best correlation with the LVEF. The numerical agreement of 3D and 2D analyses varied significantly with the volume rate and image quality of the 3D datasets. The highest correlation between 2D and 3D peak systolic strain values was found between 3D area and standard 2D longitudinal strain. Regional wall-motion abnormalities were similarly detected by 2D and 3D speckle tracking. 2DST of triplane datasets showed similar results to those of conventional 2D datasets. 2D and 3D speckle tracking similarly detect normal and pathological wall-motion patterns. Limited image quality has a significant impact on the agreement between 3D and 2D numerical strain values. PMID:26693303

  1. Electric field gradients of CeMIn5 (M= Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Forker, M.; Silva, P. R. J.; Cavalcante, J. T. P. D.; Cavalcante, F. H. M.; Ramos, S. M.; Saitovitch, H.; Baggio-Saitovitch, E.; Alonso, R.; Taylor, M.; Errico, L. A.

    2013-04-01

    The electric field gradient (EFG) at the highly dilute nuclear probe 111Cd in the heavy fermion systems CeMIn5, M= Co, Rh, and Ir and YCoIn5 has been investigated by perturbed angular correlation (PAC) measurements of the nuclear electric quadrupole interaction (QI) of 111Cd on In sites. Pure and Sn-doped single crystals prepared by In-flux synthesis and polycrystalline samples prepared by arc melting have been studied. The samples were doped with the PAC probe 111Cd by diffusion of the mother isotope 111In. In all samples, several fractions of 111Cd probe nuclei subject to different QI's have been observed, among them a large fraction of 111Cd in unreacted In metal. Detailed calculations of the EFG at In nuclei and at Cd probes on In sites of pure and Sn-doped CeMIn5 were preformed, using the full-potential augmented plane wave+local orbital (APW+lo) formalism and taking into account different variables such as the electronic structure of the hyperfine probes, probe induced structural distortions, and impurity doping. The excellent agreement between the predicted EFG's and the experimental results allows us to assign two of the observed EFG components to the lattice sites 1c and 4i of the CeMIn5 compounds and to explain the pronounced difference of the EFG at In and Cd probes on the same lattice position. Structural distortions induced by the Cd probe and Sn-doping were found to have little effect on the EFG at the Cd probes. We also show that the local spin density approximation (LSDA) and LDA+U calculations predict very similar equilibrium structures and EFG's at the In/Cd sites. The extension of the experiments and the calculations from CeMIn5 to YCoIn5 and LaCoIn5 have established that the influence of the 4f electrons on the EFG's at impurity sites is negligibly small.

  2. 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.

  3. 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.

  4. 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.

  5. Digit ratio (2D:4D) and hand preference for writing in the BBC Internet Study.

    PubMed

    Manning, J T; Peters, M

    2009-09-01

    The ratio of the length of the second to the fourth digit (2D:4D) may be negatively correlated with prenatal testosterone. Hand preference has been linked with prenatal testosterone and 2D:4D. Here we show that 2D:4D is associated with hand preference for writing in a large internet sample (n>170,000) in which participants self-reported their finger lengths. We replicated a significant association between right 2D:4D and writing hand preference (low right 2D:4D associated with left hand preference) as well as a significant correlation between writing hand preference and the difference between left and right 2D:4D or Dr-l (low Dr-l associated with left hand preference). A new significant correlation between left 2D:4D and writing hand preference was also shown (high left 2D:4D associated with left hand preference). There was a clear interaction between writing hand preference and 2D:4D: The left 2D:4D was significantly larger than the right 2D:4D in male and female left-handed writers, and the right hand 2D:4D was significantly larger than the left hand 2D:4D in male and female right-handed writers.

  6. Vector correlations study of the reaction N(2D)+H2(X1Σg+)→NH(a1Δ)+H(2S) with different collision energies and reagent vibration excitations

    NASA Astrophysics Data System (ADS)

    Li, Yong-Qing; Zhang, Yong-Jia; Zhao, Jin-Feng; Zhao, Mei-Yu; Ding, Yong

    2015-11-01

    Vector correlations of the reaction are studied based on a recent DMBE-SEC PES for the first excited state of NH2 [J. Phys. Chem. A 114 9644 (2010)] by using a quasi-classical trajectory method. The effects of collision energy and the reagent initial vibrational excitation on cross section and product polarization are investigated for v = 0-5 and j = 0 states in a wide collision energy range (10-50 kcal/mol). The integral cross section could be increased by H2 vibration excitation remarkably based on the DMBE-SEC PES. The different phenomena of differential cross sections with different collision energies and reagent vibration excitations are explained. Particularly, the NH molecules are scattered mainly in the backward hemisphere at low vibration quantum number and evolve from backward to forward direction with increasing vibration quantum number, which could be explained by the fact that the vibrational excitation enlarges the H-H distance in the entrance channel, thus enhancing the probability of collision between N atom and H atom. A further study on product polarization demonstrates that the collision energy and vibrational excitation of the reagent remarkably influence the distributions of P(θr), P(ϕr), and P(θr, ϕr). Project supported by the National Natural Science Foundation of China (Grant Nos. 11474141 and 11404080), the Special Fund Based Research New Technology of Methanol conversion and Coal Instead of Oil, the China Postdoctoral Science Foundation (Grant No. 2014M550158) , the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry of China (Grant No. 2014-1685), and the Program for Liaoning Excellent Talents in University, China (Grant Nos. LJQ2015040 and LJQ2014001).

  7. 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.

  8. 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

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. Two-dimensional correlation analysis and waterfall plots for detecting positional fluctuations of spectral changes.

    PubMed

    Ryu, Soo Ryeon; Noda, Isao; Lee, Chang-Hee; Lee, Phil Ho; Hwang, Hyonseok; Jung, Young Mee

    2011-04-01

    In this study, we demonstrate the potentials and pitfalls of using various waterfall plots, such as conventional waterfall plots, two-dimensional (2D) gradient maps, moving window two-dimensional analysis (MW2D), perturbation-correlation moving window two-dimensional analysis (PCMW2D), and moving window principal component analysis two-dimensional correlation analysis (MWPCA2D), in the detection of the existence of band position shifts. Waterfall plots of the simulated spectral datasets are compared with conventional 2D correlation spectra. Different waterfall plots give different features in differentiating the behaviors of frequency shift versus two overlapped bands. Two-dimensional correlation spectra clearly show the very characteristic cluster pattern for both band position shifts and two overlapped bands. The vivid pattern differences are readily detectable in various waterfalls plots. Various types of waterfall plots of temperature-dependent infrared (IR) spectra of ethylene glycol, which does not have the actual band shift but only two overlapped bands, and of Fourier transform infrared (FT-IR) spectra of 2 wt% acetone in a mixed solvent of CHCl(3)/CCl(4) demonstrate that waterfall plots are not able to unambiguously detect the difference between real band shift and two overlapped bands. Thus, the presence or lack of the asynchronous 2D butterfly pattern seems like the most effective diagnostic tool for band shift detection. PMID:21396181

  14. Two-dimensional correlation analysis and waterfall plots for detecting positional fluctuations of spectral changes.

    PubMed

    Ryu, Soo Ryeon; Noda, Isao; Lee, Chang-Hee; Lee, Phil Ho; Hwang, Hyonseok; Jung, Young Mee

    2011-04-01

    In this study, we demonstrate the potentials and pitfalls of using various waterfall plots, such as conventional waterfall plots, two-dimensional (2D) gradient maps, moving window two-dimensional analysis (MW2D), perturbation-correlation moving window two-dimensional analysis (PCMW2D), and moving window principal component analysis two-dimensional correlation analysis (MWPCA2D), in the detection of the existence of band position shifts. Waterfall plots of the simulated spectral datasets are compared with conventional 2D correlation spectra. Different waterfall plots give different features in differentiating the behaviors of frequency shift versus two overlapped bands. Two-dimensional correlation spectra clearly show the very characteristic cluster pattern for both band position shifts and two overlapped bands. The vivid pattern differences are readily detectable in various waterfalls plots. Various types of waterfall plots of temperature-dependent infrared (IR) spectra of ethylene glycol, which does not have the actual band shift but only two overlapped bands, and of Fourier transform infrared (FT-IR) spectra of 2 wt% acetone in a mixed solvent of CHCl(3)/CCl(4) demonstrate that waterfall plots are not able to unambiguously detect the difference between real band shift and two overlapped bands. Thus, the presence or lack of the asynchronous 2D butterfly pattern seems like the most effective diagnostic tool for band shift detection.

  15. 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.

  16. 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.

  17. 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

  18. Correlation studies of Pioneer Venus imagery obtained from PV experiments with near IR imagery obtained from ground-based observations during Venus inferior conjunction

    NASA Technical Reports Server (NTRS)

    Ragent, Boris

    1993-01-01

    The purpose of this study is to attempt to find correlations between data taken by experiments aboard the Pioneer-Venus Orbiter (PVO) and those obtained from Earth-based near-infrared (NIR) measurements of Venus during periods near inferior conjunction. Since the NIR measurements have been found to provide data on the middle atmosphere cloud morphology and motion, it is assumed that any correlations will also indicate that the PVO experiments are also documenting cloud behavior. If such correlations are found, then a further task is to attempt to study the long term behavior of the cloud features implied by the correlations. Many PVO data have been obtained over an extended period extending from 1978 until the PV demise in 1992. There exists a long, somewhat ill-conditioned time series of data that may contain valuable information on the long time, as well as short term behavior of the clouds, and, derivatively from cloud motion, atmospheric dynamics and wave activity in the Venus atmosphere. For example, determination of the zonal velocities of any OCPP (Cloud Photopolarimeter) 0.935 micron features could then be used for comparisons with data from other sources to attempt to fix the altitude region in which such features existed. A further task of this study is to attempt to correlate any features found in simultaneously obtained data, for example, the OCPP 0.365 and 0.935 micron data. The existence of such correlations may imply that data was obtained in overlapping altitude regions of the atmosphere.

  19. 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.

  20. 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.

  1. 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.

  2. Analysis of crystallized lactose in milk powder by Fourier-transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Lei, Yu; Zhou, Qun; Zhang, Yan-ling; Chen, Jian-bo; Sun, Su-qin; Noda, Isao

    2010-06-01

    Infrared (IR) spectroscopy is used in combination with two-dimensional (2D) correlation IR spectroscopy to conduct rapid non-destructive quantitative research in milk powder without additional separation steps. The experiments conducted in both FT-IR and 2D FT-IR spectra suggest that characteristic spectroscopic features of milk powder containing different carbohydrate can be detected, and then determine the type of carbohydrate. To predict the approximate content of lactose while the carbohydrate is lactose, different amount of crystallized lactose has been added to the reference milk powder. The correlation coefficient could be used to determine the content of crystallized lactose in milk powder. The method provides a rapid and convenient means for assessing the quality of milk powder.

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 2D:4D digit ratio predicts delay of gratification in preschoolers.

    PubMed

    Da Silva, Sergio; Moreira, Bruno; Da Costa, Newton

    2014-01-01

    We replicate the Stanford marshmallow experiment with a sample of 141 preschoolers and find a correlation between lack of self-control and 2D:4D digit ratio. Children with low 2D:4D digit ratio are less likely to delay gratification. Low 2D:4D digit ratio may indicate high fetal testosterone. If this hypothesis is true, our finding means high fetal testosterone children are less likely to delay gratification.

  13. 2D:4D Digit Ratio Predicts Delay of Gratification in Preschoolers

    PubMed Central

    Da Silva, Sergio; Moreira, Bruno; Da Costa, Newton

    2014-01-01

    We replicate the Stanford marshmallow experiment with a sample of 141 preschoolers and find a correlation between lack of self-control and 2D:4D digit ratio. Children with low 2D:4D digit ratio are less likely to delay gratification. Low 2D:4D digit ratio may indicate high fetal testosterone. If this hypothesis is true, our finding means high fetal testosterone children are less likely to delay gratification. PMID:25490040

  14. Determination of melamine of milk based on two-dimensional correlation infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Yang, Ren-jie; Liu, Rong; Xu, Kexin

    2012-03-01

    The adulteration of milk with harmful substances is a threat to public health and beyond question a serious crime. In order to develop a rapid, cost-effective, high-throughput analysis method for detecting of adulterants in milk, the discriminative analysis of melamine is established in milk based on the two-dimensional (2D) correlation infrared spectroscopy in present paper. Pure milk samples and adulterated milk samples with different content of melamine were prepared. Then the Fourier Transform Infrared spectra of all samples were measured at room temperature. The characteristics of pure milk and adulterated milk were studied by one-dimensional spectra. The 2D NIR and 2D IR correlation spectroscopy were calculated under the perturbation of adulteration concentration. In the range from 1400 to 1800 cm-1, two strong autopeaks were aroused by melamine in milk at 1464 cm-1 and 1560 cm-1 in synchronous spectrum. At the same time, the 1560 cm-1 band does not share cross peak with the 1464 cm-1 band, which further confirm that the two bands have the same origin. Also in the range from 4200 to 4800 cm-1, the autopeak was shown at 4648 cm-1 in synchronous spectrum of melamine in milk. 2D NIR-IR hetero-spectral correlation analysis confirmed that the bands at 1464, 1560 and 4648 cm-1 had the same origin. The results demonstrated that the adulterant can be discriminated correctly by 2D correlation infrared spectroscopy.

  15. Quadrature two-dimensional correlation spectroscopy (Q-2DCOS)

    NASA Astrophysics Data System (ADS)

    Noda, Isao

    2016-11-01

    Quadrature 2D correlation spectroscopy (Q-2DCOS) is introduced. The technique incorporates the effect of the perturbation into the traditional 2DCOS analysis by building a multivariate model, merging the information of the perturbation variable and spectral responses. By employing factors which are 90° out of phase with each other, pertinent coincidental and sequential spectral intensity variations are adequately captured for the subsequent 2D correlation analysis. Almost complete replication of the original 2DCOS results based on such a simple rank 2 model of experimental spectra suggests that only the dominant spectral intensity variation patterns in combination with its quadrature counterpart seems to be utilized in 2DCOS analysis. Using the linear perturbation variable itself as the basis for generating the primary score vector is equivalent to the least squares fitting of a quadratic polynomial with spectral intensity variations. Q-2DCOS analysis may be displayed in terms of a graphical plot on a phase plane in the vector space, so that coincidental and sequential matching of the patterns of spectral intensity variations is represented simply by the phase angle difference between two vectors. Q-2DCOS analysis is closely related to other established ideas and practices in the 2D correlation spectroscopy field, such as dynamic 2D IR dichroism, PCA 2D, quadrature orthogonal signal correction (Q-OSC), and perturbation correlation moving window (PCMW) analyses.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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

  1. 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

  2. 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.

  3. Rapid identification of Lonicerae japonicae Flos and Lonicerae Flos by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation analysis

    NASA Astrophysics Data System (ADS)

    Yan, Rui; Chen, Jian-bo; Sun, Su-qin; Guo, Bao-lin

    2016-11-01

    Lonicerae japonicae Flos (LJF) and Lonicerae Flos (LF) are widely-used herbs derived from several plants of the genus Lonicera with similar appearances. LF are usually misused or counterfeited as LJF for economically motivated adulteration. However, the saponins in LF may cause serious side-effects. In this research, the infrared spectroscopic tri-step identification approach is used to develop a simple and rapid method to discriminate LJF and LF to ensure the safety and efficacy of these herbal drugs. In the primary identification by Fourier transform infrared spectra, LJF and LF show different peaks near 1534, 1404, and 781 cm-1. In the secondary identification by the second derivative infrared spectra, LJF and LF show more different peaks near 1078, 1050, 988, 923, 855, 815, and 781 cm-1. In the tertiary identification by the two-dimensional correlation infrared spectra, the differences between LJF and LF are shown more remarkably and convincingly. The results show the potential of the infrared spectroscopic tri-step identification approach in the rapid identification of LJF and LF when the samples are too few to build a statistical recognition rule. This should be very helpful to ensure the quality, safety, and efficacy of LJF and LF for clinical applications.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. 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

  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. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Targeting multiple types of tumors using NKG2D-coated iron oxide nanoparticles.

    PubMed

    Wu, Ming-Ru; Cook, W James; Zhang, Tong; Sentman, Charles L

    2014-11-28

    Iron oxide nanoparticles (IONPs) hold great potential for cancer therapy. Actively targeting IONPs to tumor cells can further increase therapeutic efficacy and decrease off-target side effects. To target tumor cells, a natural killer (NK) cell activating receptor, NKG2D, was utilized to develop pan-tumor targeting IONPs. NKG2D ligands are expressed on many tumor types and its ligands are not found on most normal tissues under steady state conditions. The data showed that mouse and human fragment crystallizable (Fc)-fusion NKG2D (Fc-NKG2D) coated IONPs (NKG2D/NPs) can target multiple NKG2D ligand positive tumor types in vitro in a dose dependent manner by magnetic cell sorting. Tumor targeting effect was robust even under a very low tumor cell to normal cell ratio and targeting efficiency correlated with NKG2D ligand expression level on tumor cells. Furthermore, the magnetic separation platform utilized to test NKG2D/NP specificity has the potential to be developed into high throughput screening strategies to identify ideal fusion proteins or antibodies for targeting IONPs. In conclusion, NKG2D/NPs can be used to target multiple tumor types and magnetic separation platform can facilitate the proof-of-concept phase of tumor targeting IONP development.

  5. 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.

  6. 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.

  7. 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.

  8. Antiferromagnetism in 2D arrays of superconducting rings

    NASA Astrophysics Data System (ADS)

    Davidović, D.; Kumar, S.; Reich, D. H.; Siegel, J.; Field, S. B.; Tiberio, R. C.; Hey, R.; Ploog, K.

    1996-03-01

    An array of isolated superconducting rings at Φ_0/2 applied flux is equivalent to a 2D random field Ising antiferromagnet. The quantized magnetic moments of the rings play the role of Ising spins, and small variations in the rings' areas lead to a Gaussian random field. Using SQUID magnetometry and scanning Hall probe microscopy, we studied the dynamics and antiferromagnetic correlations of arrays of micron-size Al rings, arranged on square, honeycomb, triangular, and kagomé lattices. All the arrays exhibit short range antiferromagnetic order. Spin freezing at low temperatures and the random field prevent the development of long range correlations on bipartite lattices. Effects of geometrical frustration on the triangular and kagomé lattices were also observed.

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. 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

  14. Elite collegiate tennis athletes have lower 2D: 4D ratios than those of nonathlete controls.

    PubMed

    Hsu, Cheng-Chen; Su, Borcherng; Kan, Nai-Wen; Lai, Su-Ling; Fong, Tsorng-Harn; Chi, Chung-Pu; Chang, Ching-Chyuan; Hsu, Mei-Chich

    2015-03-01

    The ratio of the length of the second finger (index finger) to the fourth finger (ring finger) (2D:4D ratio) is a putative marker for prenatal hormones. Physiological research has suggested a low 2D:4D ratio correlates with high athletic ability. Athletes of specific sports (e.g., American football) have lower 2D:4D ratios than those of nonathletes, whereas athletes of some sports (e.g., rowing, gymnastics, and soccer) do not. This study investigated the 2D:4D ratios among collegiate tennis athletes, elite collegiate tennis athletes, and nonelite collegiate tennis athletes and compared them with nonathletes of both sexes. The participants included 43 elite collegiate tennis athletes (Level I intercollegiate athletes in Taiwan; 27 males and 16 females), 107 nonelite collegiate tennis athletes (Level II athletes; 55 males and 52 females), and 166 nonathlete college students (80 males and 86 females). The principle findings suggest that (a) regardless of sex, collegiate tennis athletes have lower 2D:4D values than those of nonathletes; (b) elite collegiate tennis athletes have lower 2D:4D values than those of nonathletes; (c) among females but not males, athletes and nonelite athletes have lower 2D:4D values than those of nonathletes; and (d) males have lower 2D:4D values than those of females. PMID:25226321

  15. Elite collegiate tennis athletes have lower 2D: 4D ratios than those of nonathlete controls.

    PubMed

    Hsu, Cheng-Chen; Su, Borcherng; Kan, Nai-Wen; Lai, Su-Ling; Fong, Tsorng-Harn; Chi, Chung-Pu; Chang, Ching-Chyuan; Hsu, Mei-Chich

    2015-03-01

    The ratio of the length of the second finger (index finger) to the fourth finger (ring finger) (2D:4D ratio) is a putative marker for prenatal hormones. Physiological research has suggested a low 2D:4D ratio correlates with high athletic ability. Athletes of specific sports (e.g., American football) have lower 2D:4D ratios than those of nonathletes, whereas athletes of some sports (e.g., rowing, gymnastics, and soccer) do not. This study investigated the 2D:4D ratios among collegiate tennis athletes, elite collegiate tennis athletes, and nonelite collegiate tennis athletes and compared them with nonathletes of both sexes. The participants included 43 elite collegiate tennis athletes (Level I intercollegiate athletes in Taiwan; 27 males and 16 females), 107 nonelite collegiate tennis athletes (Level II athletes; 55 males and 52 females), and 166 nonathlete college students (80 males and 86 females). The principle findings suggest that (a) regardless of sex, collegiate tennis athletes have lower 2D:4D values than those of nonathletes; (b) elite collegiate tennis athletes have lower 2D:4D values than those of nonathletes; (c) among females but not males, athletes and nonelite athletes have lower 2D:4D values than those of nonathletes; and (d) males have lower 2D:4D values than those of females.

  16. 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.

  17. 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.

  18. 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.

  19. First 2D-ACAR Measurements on Cu with the new Spectrometer at TUM

    NASA Astrophysics Data System (ADS)

    Weber, J. A.; Böni, P.; Ceeh, H.; Leitner, M.; Hugenschmidt, Ch

    2013-06-01

    The two-dimensional measurement of the angular correlation of the positron annihilation radiation (2D-ACAR) is a powerful tool to investigate the electronic structure of materials. Here we report on the first results obtained with the new 2D-ACAR spectrometer at the Technische Universitat München (TUM). To get experience in processing and interpreting 2D-ACAR data, first measurements were made on copper. The obtained data are treated with standard procedures and compared to theoretical calculations. It is shown that the measurements are in good agreement with the calculations and that the Fermi surface can be entirely reconstructed using three projections only.

  20. Single Scan 2D NMR Spectroscopy on a 25 T Bitter Magnet.

    PubMed

    Shapira, Boaz; Shetty, Kiran; Brey, William W; Gan, Zhehong; Frydman, Lucio

    2007-07-16

    2D NMR relies on monitoring systematic changes in the phases incurred by spin coherences as a function of an encoding time t(1), whose value changes over the course of independent experiments. The intrinsic multiscan nature of such protocols implies that resistive and/or hybrid magnets, capable of delivering the highest magnetic field strengths but possessing poor temporal stabilities, become unsuitable for 2D NMR acquisitions. It is here shown with a series of homo- and hetero-nuclear examples that such limitations can be bypassed using recently proposed 2D "ultrafast" acquisition schemes, which correlate interactions along all spectral dimensions within a single scan.

  1. Single Scan 2D NMR Spectroscopy on a 25 T Bitter Magnet

    PubMed Central

    Shapira, Boaz; Shetty, Kiran; Brey, William W.; Gan, Zhehong; Frydman, Lucio

    2007-01-01

    2D NMR relies on monitoring systematic changes in the phases incurred by spin coherences as a function of an encoding time t1, whose value changes over the course of independent experiments. The intrinsic multiscan nature of such protocols implies that resistive and/or hybrid magnets, capable of delivering the highest magnetic field strengths but possessing poor temporal stabilities, become unsuitable for 2D NMR acquisitions. It is here shown with a series of homo- and hetero-nuclear examples that such limitations can be bypassed using recently proposed 2D “ultrafast” acquisition schemes, which correlate interactions along all spectral dimensions within a single scan. PMID:18037970

  2. Digit ratio (2D:4D), aggression, and testosterone in men exposed to an aggressive video stimulus.

    PubMed

    Kilduff, Liam P; Hopp, Renato N; Cook, Christian J; Crewther, Blair T; Manning, John T

    2013-01-01

    The relative lengths of the 2(nd) and 4(th) digits (2D:4D) is a negative biomarker for prenatal testosterone, and low 2D:4D may be associated with aggression. However, the evidence for a 2D:4D-aggression association is mixed. Here we test the hypothesis that 2D:4D is robustly linked to aggression in "challenge" situations in which testosterone is increased. Participants were exposed to an aggressive video and a control video. Aggression was measured after each video and salivary free testosterone levels before and after each video. Compared to the control video, the aggressive video was associated with raised aggression responses and a marginally significant increase in testosterone. Left 2D:4D was negatively correlated with aggression after the aggressive video and the strength of the correlation was higher in those participants who showed the greatest increases in testosterone. Left 2D:4D was also negatively correlated to the difference between aggression scores in the aggressive and control conditions. The control video did not influence testosterone concentrations and there were no associations between 2D:4D and aggression. We conclude that 2D:4D moderates the impact of an aggressive stimulus on aggression, such that an increase in testosterone resulting from a "challenge" is associated with a negative correlation between 2D:4D and aggression.

  3. Variable-temperature Fourier-transform infrared studies of poly(L-lactic acid) in different states of order: A 2DCOS and PCMW2D analysis

    NASA Astrophysics Data System (ADS)

    Zhang, Pudun; Unger, Miriam; Pfeifer, Frank; Siesler, Heinz W.

    2016-11-01

    Variable-temperature Fourier-transform infrared (FT-IR) spectra of a predominantly amorphous and a semi-crystalline poly(L-lactic acid) (PLLA) film were measured between 30 °C and 170 °C in order to investigate their temperature-dependent structural changes as a function of the initial state of order. For an in-depth analysis of the spectral variations in the carbonyl stretching band region (1803-1722 cm-1) two-dimensional correlation spectroscopy (2DCOS) and perturbation-correlation moving-window two-dimensional (PCMW2D) analyses were applied. Significant spectral changes were observed during heating of the amorphous PLLA sample whereas the semi-crystalline specimen showed only slight band shifts as a function of the external perturbation. The PCMW2D results suggested that for efficient 2DCOS analyses the heating process should be split up in two temperature intervals. These analyses then provided information on the recrystallization of the amorphous regions, the presence of an intermediate state of order and a sequence scenario for the observed spectral changes.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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).

  9. 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).

  10. 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

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. Electrical spin injection in 2D semiconductors and topological insulators

    SciTech Connect

    Golub, L. E.; Ivchenko, E. L.

    2013-12-04

    We have developed a theory of spin orientation by electric current in 2D semiconductors. It is shown that the spin depends on the relation between the energy and spin relaxation times and can vary by a factor of two for the limiting cases of fast and slow energy relaxation. For symmetrically-doped (110)-grown semiconductor quantum wells the effect of current-induced spin orientation is shown to exist due to random spatial variation of the Rashba spin-orbit splitting. We demonstrate that the spin depends strongly on the correlation length of this random spin-orbit field. We calculate the spin orientation degree in two-dimensional topological insulators. In high electric fields when the “streaming” regime is realized, the spin orientation degree weakly depends on the electric field and can reach values about 5%.

  16. 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

  17. 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.

  18. 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.

  19. 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

  20. 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

  1. 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.

  2. 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.

  3. Discrimination of different genuine Danshen and their extracts by Fourier transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Xin-hu; Xu, Chang-hua; Sun, Su-qin; Huang, Jian; Zhang, Ke; Li, Guo-yu; Zhu, Yun; Zhou, Qun; Zhang, Zhi-cheng; Wang, Jin-hui

    2012-11-01

    In this study, six varieties of Danshen from different populations and genuine ("Daodi" in Chinese transliteration) regions were discriminated and identified by a three-step infrared spectroscopy method (Fourier transform-infrared spectroscopy (FT-IR) coupled with second derivative infrared spectroscopy (SD-IR) and two dimensional correlation infrared spectroscopy (2D-IR)). Though only small differences were found among the FT-IR spectra of the six Danshen samples, the positions and intensities of peaks at 3393, 3371, 1613, 1050, and 1036 cm-1 could be considered as the key factors to discriminate them. More significant differences were exhibited in their SD-IR, particularly for the peaks around 1080, 1144, 695, 665, 800, 1610, 1510, 1450, 1117 and 1077 cm-1. The visual 2D-IR spectra provided dynamic chemical structure information of the six Danshen samples with presenting different particular auto-peak clusters, respectively. Moreover, the contents of salvianolic acid B in all samples were measured quantitatively by a validated ultra performance liquid chromatography (UPLC), which was consistent with the FT-IR findings. This study provides a promising method for characteristics and quality control of the complicated and extremely similar herbal medicine like Danshen, which is more cost effective and time saving.

  4. Vibrational Echo Correlation Spectroscopy

    NASA Astrophysics Data System (ADS)

    Asbury, John B.; Steinel, Tobias; Fayer, M. D.

    Multidimensional vibrational echo correlation spectroscopy with full phase resolution is used to measure hydrogen bond dynamics in water and methanol. The OD hydroxyl stretches of methanol-OD oligomers in CCl4 and HOD inH2O are studied using the shortest mid-IR pulses (< 45 fs, < 4 cycles of light) produced to date. The pulses have sufficient spectral bandwidth to span the very broad (> 400 cm-1) spectrum of the 0-1 and 1-2 vibrational transitions. Hydrogen bond population dynamics are extricated with exceptional detail in MeOD oligomers because the different hydrogen-bonded species are spectrally distinct. The experimental results along with detailed calculations indicate the strongest hydrogen bonds are selectively broken through a non-equilibrium relaxation pathway following vibrational relaxation of the hydroxyl stretch. Following hydrogen bond breaking, the broken MeOD oligomers retain a detailed structural memory of the prior intact hydrogen bond network. The correlation spectra are also a sensitive probe of the structural fluctuations in water and provide a stringent test of water models that are widely used in simulations of aqueous systems. The analysis of the 2D band shapes demonstrates that different hydrogen-bonded species are subject to distinct (wavelength-dependent) ultrafast (˜ 100 fs) local fluctuations and essentially identical slower (0.4 ps and ˜ 2 ps) structural rearrangements. Observation of wavelength-dependent dynamics demonstrates that standard theoretical approaches assuming Gaussian fluctuations cannot adequately describe water dynamics.

  5. 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)

  6. 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.

  7. 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.

  8. 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

  9. 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

  10. 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.

  11. 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.

  12. '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

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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)

  19. 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.

  20. 2D-Cosy NMR Spectroscopy as a Quantitative Tool in Biological Matrix: Application to Cyclodextrins.

    PubMed

    Dufour, Gilles; Evrard, Brigitte; de Tullio, Pascal

    2015-11-01

    Classical analytical quantifications in biological matrices require time-consuming sample pre-treatments and extractions. Nuclear magnetic resonance (NMR) analysis does not require heavy sample treatments or extractions which therefore increases its accuracy in quantification. In this study, even if quantitative (q)NMR could not be applied to 2D spectra, we demonstrated that cross-correlations and diagonal peak intensities have a linear relationship with the analyzed pharmaceutical compound concentration. This work presents the validation process of a 2D-correlation spectroscopy (COSY) NMR quantification of 2-hydroxypropyl-β-cyclodextrin in plasma. Specificity, linearity, precision (repeatability and intermediate precision), trueness, limits of quantification (LOQs), and accuracy were used as validation criteria. 2D-NMR could therefore be used as a valuable and accurate analytical technique for the quantification of pharmaceutical compounds, including hardly detectable compounds such as cyclodextrins or poloxamers, in complex biological matrices based on a calibration curve approach.

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. Quantum Simulation with 2D Arrays of Trapped Ions

    NASA Astrophysics Data System (ADS)

    Richerme, Philip

    2016-05-01

    The computational difficulty of solving fully quantum many-body spin problems is a significant obstacle to understanding the behavior of strongly correlated quantum matter. This work proposes the design and construction of a 2D quantum spin simulator to investigate the physics of frustrated materials, highly entangled states, mechanisms potentially underpinning high-temperature superconductivity, and other topics inaccessible to current 1D systems. The effective quantum spins will be encoded within the well-isolated electronic levels of trapped ions, confined in a two-dimensional planar geometry, and made to interact using phonon-mediated optical dipole forces. The system will be scalable to 100+ quantum particles, far beyond the realm of classical intractability, while maintaining individual-ion control, long quantum coherence times, and site-resolved projective spin measurements. Once constructed, the two-dimensional quantum simulator will implement a broad range of spin models on a variety of reconfigurable lattices and characterize their behavior through measurements of spin-spin correlations and entanglement. This versatile tool will serve as an important experimental resource for exploring difficult quantum many-body problems in a regime where classical methods fail.

  6. The potential of 2D Kalman filtering for soil moisture data assimilation

    Technology Transfer Automated Retrieval System (TEKTRAN)

    We examine the potential for parameterizing a two-dimensional (2D) land data assimilation system using spatial error auto-correlation statistics gleaned from a triple collocation analysis and the triplet of: (1) active microwave-, (2) passive microwave- and (3) land surface model-based surface soil ...

  7. Cytochrome P450 2D6 Activity Predicts Discontinuation of Tamoxifen Therapy in Breast Cancer Patients

    PubMed Central

    Rae, James M.; Sikora, Matthew J.; Henry, N. Lynn; Li, Lang; Kim, Seongho; Oesterreich, Steffi; Skaar, Todd; Nguyen, Anne T.; Desta, Zeruesenay; Storniolo, Anna Maria; Flockhart, David A.; Hayes, Daniel F.; Stearns, Vered

    2009-01-01

    The selective estrogen receptor modulator tamoxifen is routinely used for treatment and prevention of estrogen receptor positive breast cancer. Studies of tamoxifen adherence suggest that over half of patients discontinue treatment before the recommended 5 years. We hypothesized that polymorphisms in CYP2D6, the enzyme responsible for tamoxifen activation, predict for tamoxifen discontinuation. Tamoxifen-treated women (n = 297) were genotyped for CYP2D6 variants and assigned a “score” based on predicted allele activities from 0 (no activity) to 2 (high activity). Correlation between CYP2D6 score and discontinuation rates at 4 months were tested. We observed a strong non-linear correlation between higher CYP2D6 score and increased rates of discontinuation (r2 = 0.935, p = 0.018). These data suggest that presence of active CYP2D6 alleles may predict for higher likelihood of tamoxifen discontinuation. Therefore, patients who may be most likely to benefit from tamoxifen may paradoxically be most likely to discontinue treatment prematurely. PMID:19421167

  8. 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.

  9. 2D/3D Visual Tracker for Rover Mast

    NASA Technical Reports Server (NTRS)

    Bajracharya, Max; Madison, Richard W.; Nesnas, Issa A.; Bandari, Esfandiar; Kunz, Clayton; Deans, Matt; Bualat, Maria

    2006-01-01

    A visual-tracker computer program controls an articulated mast on a Mars rover to keep a designated feature (a target) in view while the rover drives toward the target, avoiding obstacles. Several prior visual-tracker programs have been tested on rover platforms; most require very small and well-estimated motion between consecutive image frames a requirement that is not realistic for a rover on rough terrain. The present visual-tracker program is designed to handle large image motions that lead to significant changes in feature geometry and photometry between frames. When a point is selected in one of the images acquired from stereoscopic cameras on the mast, a stereo triangulation algorithm computes a three-dimensional (3D) location for the target. As the rover moves, its body-mounted cameras feed images to a visual-odometry algorithm, which tracks two-dimensional (2D) corner features and computes their old and new 3D locations. The algorithm rejects points, the 3D motions of which are inconsistent with a rigid-world constraint, and then computes the apparent change in the rover pose (i.e., translation and rotation). The mast pan and tilt angles needed to keep the target centered in the field-of-view of the cameras (thereby minimizing the area over which the 2D-tracking algorithm must operate) are computed from the estimated change in the rover pose, the 3D position of the target feature, and a model of kinematics of the mast. If the motion between the consecutive frames is still large (i.e., 3D tracking was unsuccessful), an adaptive view-based matching technique is applied to the new image. This technique uses correlation-based template matching, in which a feature template is scaled by the ratio between the depth in the original template and the depth of pixels in the new image. This is repeated over the entire search window and the best correlation results indicate the appropriate match. The program could be a core for building application programs for systems

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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

  16. A multifunctional automated system of 2D laser polarimetry of biological tissues

    NASA Astrophysics Data System (ADS)

    Zabolotna, Natalia I.; Radchenko, Kostiantyn O.

    2014-09-01

    Multifunctional automated system of 2D laser polarimetry of biological tissues with enhanced functional capabilities is proposed. Two-layer optically thin (attenuation coefficient τ <= 0,1 ) biological structures, formed by "muscle tissue (MT) - the dermis of the skin (DS)" histological cryosections for the two physiological states (normal - dystrophy) were investigated. Complex of objective indexes which characterized by 2D polarization reproduced distributions under the following criteria: histograms of the distributions; statistical moments of the 1st - 4th order; autocorrelation functions; correlation moments; power spectra logarithmic dependencies of the distributions; fractal dimensions of the distributions; spectra moments are presented.

  17. 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).

  18. 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.

  19. 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

  20. 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.

  1. Higher plasma betatrophin/ANGPTL8 level in Type 2 Diabetes subjects does not correlate with blood glucose or insulin resistance

    PubMed Central

    Abu-Farha, Mohamed; Abubaker, Jehad; Al-Khairi, Irina; Cherian, Preethi; Noronha, Fiona; Hu, Frank B.; Behbehani, Kazem; Elkum, Naser

    2015-01-01

    Betatrophin/ANGPTL8 is a newly identified hormone produced in liver and adipose tissue that has been shown to be induced as a result of insulin resistance and regulates lipid metabolism. Little is known about betatrophin level in humans and its association with T2D and metabolic risk factors. Plasma level of betatrophin was measured by ELISA in 1603 subjects: 1047 non-diabetic and 556 T2D subjects and its associations with metabolic risk factors in both non-diabetic and T2D were also studied. Our data show a significant difference in betatrophin levels between non-diabetic (731.3 (59.5–10625.0) pg/ml) and T2D (1710.5 (197.4–12361.1) p < 0.001. Betatrophin was positively correlated with age, BMI, waist/hip ratio, FBG, HbA1C, HOMA-IR and TG in the non-diabetic subjects. However, no association was observed with BMI, FBG, HbA1C or HOMA-IR in T2D subjects. TC and LDL showed negative association with betatrophin in T2D subjects. Multivariate analysis showed that subjects in the highest tertile of betatrophin had higher odds of having T2D (odd ratio [OR] = 6.15, 95% confidence interval [CI] = (3.15 – 12.01). Our data show strong positive associations between betatrophin and FBG and insulin resistance in non-diabetic subjects. However, correlations with FBG and insulin resistance were diminished in T2D subjects. PMID:26077345

  2. IGF-IR and its inhibitors in gastrointestinal carcinomas (Review)

    PubMed Central

    BAO, XIAO HONG; NAOMOTO, YOSHIO; HAO, HUI FANG; WATANABE, NOBUYUKI; SAKURAMA, KAZUFUMI; NOMA, KAZUHIRO; MOTOKI, TAKAYUKI; TOMONO, YASUKO; FUKAZAWA, TAKUYA; SHIRAKAWA, YASUHIRO; YAMATSUJI, TOMOKI; MATSUOKA, JUNJI; TAKAOKA, MUNENORI

    2010-01-01

    The type I insulin-like growth factor receptor (IGF-IR) and its associated signaling system play a significant role in tumorigenesis, tumor survival and progression, and cancer therapeutic resistance, and thus has provoked great interest as a promising target for cancer treatment. In this report we present the role of IGF-IR in gastrointestinal carcinomas whose pathology has been identified as tightly correlated with an abnormal expression and activation of IGF-IR. Reported data from experimental studies suggest the feasibility of targeted IGF-IR therapy in gastrointestinal carcinomas. Many types of inhibitors against IGF-IR have been developed. Inhibitors with anti-IGF-IR monoclonal antibodies and tyrosine kinase inhibitors currently undergoing preclinical and clinical evolution are also reviewed. PMID:22966282

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. Duality Between Spin Networks and the 2D Ising Model

    NASA Astrophysics Data System (ADS)

    Bonzom, Valentin; Costantino, Francesco; Livine, Etera R.

    2016-06-01

    The goal of this paper is to exhibit a deep relation between the partition function of the Ising model on a planar trivalent graph and the generating series of the spin network evaluations on the same graph. We provide respectively a fermionic and a bosonic Gaussian integral formulation for each of these functions and we show that they are the inverse of each other (up to some explicit constants) by exhibiting a supersymmetry relating the two formulations. We investigate three aspects and applications of this duality. First, we propose higher order supersymmetric theories that couple the geometry of the spin networks to the Ising model and for which supersymmetric localization still holds. Secondly, after interpreting the generating function of spin network evaluations as the projection of a coherent state of loop quantum gravity onto the flat connection state, we find the probability distribution induced by that coherent state on the edge spins and study its stationary phase approximation. It is found that the stationary points correspond to the critical values of the couplings of the 2D Ising model, at least for isoradial graphs. Third, we analyze the mapping of the correlations of the Ising model to spin network observables, and describe the phase transition on those observables on the hexagonal lattice. This opens the door to many new possibilities, especially for the study of the coarse-graining and continuum limit of spin networks in the context of quantum gravity.

  10. Ab initio modeling of 2D layered organohalide lead perovskites.

    PubMed

    Fraccarollo, Alberto; Cantatore, Valentina; Boschetto, Gabriele; Marchese, Leonardo; Cossi, Maurizio

    2016-04-28

    A number of 2D layered perovskites A2PbI4 and BPbI4, with A and B mono- and divalent ammonium and imidazolium cations, have been modeled with different theoretical methods. The periodic structures have been optimized (both in monoclinic and in triclinic systems, corresponding to eclipsed and staggered arrangements of the inorganic layers) at the DFT level, with hybrid functionals, Gaussian-type orbitals and dispersion energy corrections. With the same methods, the various contributions to the solid stabilization energy have been discussed, separating electrostatic and dispersion energies, organic-organic intralayer interactions and H-bonding effects, when applicable. Then the electronic band gaps have been computed with plane waves, at the DFT level with scalar and full relativistic potentials, and including the correlation energy through the GW approximation. Spin orbit coupling and GW effects have been combined in an additive scheme, validated by comparing the computed gap with well known experimental and theoretical results for a model system. Finally, various contributions to the computed band gaps have been discussed on some of the studied systems, by varying some geometrical parameters and by substituting one cation in another's place. PMID:27131557

  11. Electron dynamics and valley relaxation in 2D semiconductors

    NASA Astrophysics Data System (ADS)

    Gundogdu, Kenan

    2015-03-01

    Single layer transition metal dichalcogenides are 2D semiconducting systems with unique electronic band structure. Two-valley energy bands along with strong spin-orbital coupling lead to valley dependent career spin polarization, which is the basis for recently proposed valleytronic applications. Since the durations of valley population provide the time window in which valley specific processes take place, it is an essential parameter for developing valleytronic devices. These systems also exhibit unusually strong many body affects, such as strong exciton and trion binding, due to reduced dielectric screening of Coulomb interactions. But there is not much known about the impact of strong many particle correlations on spin and valley polarization dynamics. Here we report direct measurements of ultrafast valley specific relaxation dynamics in single layer MoS2 and WS2. We found that excitonic many body interactions significantly contribute to the relaxation process. Biexciton formation reveals hole valley spin relaxation time. Our results also suggest initial fast intervalley electron scattering and electron spin relaxation leads to loss of electron valley polarization, which then facilitates hole valley relaxation via excitonic spin exchange interaction.

  12. Comparison of 2-D and 3-D estimates of placental volume in early pregnancy.

    PubMed

    Aye, Christina Y L; Stevenson, Gordon N; Impey, Lawrence; Collins, Sally L

    2015-03-01

    Ultrasound estimation of placental volume (PlaV) between 11 and 13 wk has been proposed as part of a screening test for small-for-gestational-age babies. A semi-automated 3-D technique, validated against the gold standard of manual delineation, has been found at this stage of gestation to predict small-for-gestational-age at term. Recently, when used in the third trimester, an estimate obtained using a 2-D technique was found to correlate with placental weight at delivery. Given its greater simplicity, the 2-D technique might be more useful as part of an early screening test. We investigated if the two techniques produced similar results when used in the first trimester. The correlation between PlaV values calculated by the two different techniques was assessed in 139 first-trimester placentas. The agreement on PlaV and derived "standardized placental volume," a dimensionless index correcting for gestational age, was explored with the Mann-Whitney test and Bland-Altman plots. Placentas were categorized into five different shape subtypes, and a subgroup analysis was performed. Agreement was poor for both PlaV and standardized PlaV (p < 0.001 and p < 0.001), with the 2-D technique yielding larger estimates for both indices compared with the 3-D method. The mean difference in standardized PlaV values between the two methods was 0.007 (95% confidence interval: 0.006-0.009). The best agreement was found for regular rectangle-shaped placentas (p = 0.438 and p = 0.408). The poor correlation between the 2-D and 3-D techniques may result from the heterogeneity of placental morphology at this stage of gestation. In early gestation, the simpler 2-D estimates of PlaV do not correlate strongly with those obtained with the validated 3-D technique.

  13. Sequential identification of model parameters by derivative double two-dimensional correlation spectroscopy and calibration-free approach for chemical reaction systems.

    PubMed

    Spegazzini, Nicolas; Siesler, Heinz W; Ozaki, Yukihiro

    2012-10-01

    A sequential identification approach by two-dimensional (2D) correlation analysis for the identification of a chemical reaction model, activation, and thermodynamic parameters is presented in this paper. The identification task is decomposed into a sequence of subproblems. The first step is the construction of a reaction model with the suggested information by model-free 2D correlation analysis using a novel technique called derivative double 2D correlation spectroscopy (DD2DCOS), which enables one to analyze intensities with nonlinear behavior and overlapped bands. The second step is a model-based 2D correlation analysis where the activation and thermodynamic parameters are estimated by an indirect implicit calibration or a calibration-free approach. In this way, a minimization process for the spectral information by sample-sample 2D correlation spectroscopy and kinetic hard modeling (using ordinary differential equations) of the chemical reaction model is carried out. The sequential identification by 2D correlation analysis is illustrated with reference to the isomeric structure of diphenylurethane synthesized from phenylisocyanate and phenol. The reaction was investigated by FT-IR spectroscopy. The activation and thermodynamic parameters of the isomeric structures of diphenylurethane linked through a hydrogen bonding equilibrium were studied by means of an integration of model-free and model-based 2D correlation analysis called a sequential identification approach. The study determined the enthalpy (ΔH = 15.25 kJ/mol) and entropy (TΔS = 13.20 kJ/mol) of C═O···H hydrogen bonding of diphenylurethane through direct calculation from the differences in the kinetic parameters (δΔ(‡)H, -TδΔ(‡)S) at equilibrium in the chemical reaction system.

  14. 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.

  15. Bound states and Cooper pairs of molecules in 2D optical lattices bilayer

    NASA Astrophysics Data System (ADS)

    Camacho-Guardian, A.; Domínguez-Castro, G. A.; Paredes, R.

    2016-08-01

    We investigate the formation of Cooper pairs, bound dimers and the dimer-dimer elastic scattering of ultra- cold dipolar Fermi molecules confined in a 2D optical lattice bilayer configuration. While the energy and their associated bound states are determined in a variational way, the correlated two-molecule pair is addressed as in the original Cooper formulation. We demonstrate that the 2D lattice confinement favors the formation of zero center mass momentum bound states. Regarding the Cooper pairs binding energy, this depends on the molecule populations in each layer. Maximum binding energies occur for non-zero (zero) pair momentum when the Fermi system is polarized (unpolarized). We find an analytic expression for the dimer-dimer effective interaction in the deep BEC regime. The present analysis represents a route for addressing the BCS-BEC crossover superfluidity in dipolar Fermi gases confined in 2D optical lattices within the current experimental panorama.

  16. 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.

  17. 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).

  18. 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…

  19. 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

  20. 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

  1. 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.

  2. 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.

  3. The strength of heterogeneous volcanic rocks: A 2D approximation

    NASA Astrophysics Data System (ADS)

    Heap, Michael J.; Wadsworth, Fabian B.; Xu, Tao; Chen, Chong-feng; Tang, Chun'an

    2016-06-01

    that published experimental data (for which the porosity and crystal fraction is known) correlate well with our modelled curves, adding validity to our approach. We present herein a 2D analytical tool to estimate the strength of volcanic rock that can be used when the porosity, crystal fraction, and maximum pore diameter are known.

  4. 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.

  5. 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.

  6. 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

  7. Elastic behavior of Bi2Se3 2D nanosheets grown by van der Waals epitaxy

    NASA Astrophysics Data System (ADS)

    Yan, Haoming; Vajner, Cooper; Kuhlman, Michael; Guo, Lingling; Li, Lin; Araujo, Paulo T.; Wang, Hung-Ta

    2016-07-01

    Elastic properties of bismuth selenite (Bi2Se3) two-dimensional (2D) nanosheets were investigated using atomic force microscope (AFM) nanoindentations. Bi2Se3 2D nanosheets were synthesized by van der Waals epitaxy and subsequently transferred on SiO2/Si substrates containing pre-fabricated hole arrays. The suspension of 2D nanosheets was confirmed via the distinct optical contrast characteristics and AFM. In nanoindentations, the correlation between a point force load and the elastic response in the deformation depth was found being thickness-dependent, between 7 and 12 quintuple layers. The Young's modulus, E = 17.86-25.45 GPa (fitted value = 20.67 GPa), and the pretension, T = 0.0218-0.0417 N/m, acquired according to the bending plate regime are consistent with ones from the stretching membrane regime. Furthermore, these Bi2Se3 2D nanosheets could elastically endure a 4.0%-8.3% strain before being ruptured with AFM tips. Compliant and robust elastic properties of Bi2Se3 2D nanosheets, as observed, provide a feasible way for exploring the topological phase transition.

  8. Single-scan 2D NMR: An Emerging Tool in Analytical Spectroscopy

    PubMed Central

    Giraudeau, Patrick; Frydman, Lucio

    2016-01-01

    Two-dimensional Nuclear Magnetic Resonance (2D NMR) spectroscopy is widely used in chemical and biochemical analyses. Multidimensional NMR is also witnessing an 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 to deliver arbitrary 2D NMR spectra involving any kind of homo- or hetero-nuclear correlations, in a single scan. During the intervening years the performance of this sub-second 2D NMR methodology has been greatly improved, and UF 2D NMR is rapidly becoming a powerful analytical tool witnessing an expanded scope of applications. The present reviews summarizes the principles and the main developments which have contributed to the success of this approach, and focuses on applications which 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. Immunological Visibility: Posttranscriptional Regulation of Human NKG2D Ligands by the EGF Receptor Pathway

    PubMed Central

    Vantourout, Pierre; Willcox, Carrie; Turner, Andrea; Swanson, Chad; Haque, Yasmin; Sobolev, Olga; Grigoriadis, Anita; Tutt, Andrew; Hayday, Adrian

    2014-01-01

    Human cytolytic T lymphocytes and NK cells can limit tumor growth and are being increasingly harnessed for tumor immunotherapy. One way cytolytic lymphocytes recognize tumor cells is by engagement of their activating receptor, NKG2D, by stress-antigens of the MICA/B and ULBP families. This study shows that surface upregulation of NKG2D ligands by human epithelial cells in response to ultraviolet irradiation, osmotic shock, oxidative stress, and growth factor provision, is attributable to activation of the EGF-receptor (EGFR). EGFR activation causes intracellular re-localisation of AUF1 proteins that ordinarily destabilise NKG2D ligand mRNAs by targeting an AU-rich element conserved within the 3′ ends of most human but not murine NKG2D ligand genes. Consistent with these findings, NKG2D ligand expression by primary human carcinomas positively correlated with EGFR expression that is commonly hyper-activated in such tumours, and was reduced by clinical EGFR inhibitors. Thus, stress-induced activation of EGFR not only regulates cell growth but concomitantly regulates the cells’ immunological visibility. Thus, therapeutics designed to limit cancer cell growth should also be considered in terms of their impact on immunosurveillance. PMID:24718859

  10. 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.

  11. Digit ratio (2D:4D), dominance, reproductive success, asymmetry, and sociosexuality in the BBC Internet Study.

    PubMed

    Manning, John T; Fink, Bernhard

    2008-01-01

    Digit ratio (2D:4D) may be a correlate of prenatal sex steroids, and has been linked to traits, which are influenced by fetal testosterone and estrogen. Here we consider such links in a large Internet study of sex differences (the BBC Internet Study) in which finger lengths were self-measured. Consistent with lab-based findings the 2D:4D in this study shows sexual dimorphism, ethnic differences and higher dimorphism of right 2D:4D than left, thereby indicating that 2D:4D does measure real between-participant variation. High error in self-measurement of fingers reduces effect sizes. However, the large sample size gives assurance that significant effects are likely to be real. We controlled for ethnicity and sexual orientation by considering White heterosexuals only (153,429 participants). Sexual dimorphism was confirmed in 2D:4D and for the difference of right-left 2D:4D. After Bonferroni correction we found highly significant relationships with low effect sizes as follows. In males and females there were negative associations between 2D:4D and dominance. In males there were negative associations between 2D:4D and family size and factors associated with reproductive success. For females these associations were positive. For asymmetry we found U-shaped relationships with 2D:4D in both males and females. We found no relationship between 2D:4D and promiscuity (sociosexuality). In total, we considered 48 relationships and found 29 to be significant. We compare our findings with a similar study reported by Putz et al. (2004), which found only 2 out of 57 correlations to be significant and discuss possible reasons for the discrepancies between the studies.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. Multiple perturbation two-dimensional correlation analysis of cellulose by attenuated total reflection infrared spectroscopy.

    PubMed

    Shinzawa, Hideyuki; Morita, Shin-Ich; Awa, Kimie; Okada, Mariko; Noda, Isao; Ozaki, Yukihiro; Sato, Hidetoshi

    2009-05-01

    An extension of the two-dimensional (2D) correlation analysis scheme for multi-dimensional perturbation is described. A simple computational form is provided to construct synchronous correlation and disrelation maps for the analysis of microscopic imaging data based on two independent perturbation variables. Sets of time-dependent attenuated total reflection infrared (ATR-IR) spectra of water and cellulose mixtures were collected during the evaporation of water from finely ground cellulose. The system exhibits complex behaviors in response to two independent perturbations, i.e., evaporation time and grinding time. Multiple perturbation 2D analysis reveals a specific difference in the rate of evaporation of water molecules when accompanied by crystallinity changes of cellulose. It identifies subtle differences in the volatility of water, which is related to the crystalline structure of cellulose. PMID:19470205

  17. 3D reconstruction of a carotid bifurcation from 2D transversal ultrasound images.

    PubMed

    Yeom, Eunseop; Nam, Kweon-Ho; Jin, Changzhu; Paeng, Dong-Guk; Lee, Sang-Joon

    2014-12-01

    Visualizing and analyzing the morphological structure of carotid bifurcations are important for understanding the etiology of carotid atherosclerosis, which is a major cause of stroke and transient ischemic attack. For delineation of vasculatures in the carotid artery, ultrasound examinations have been widely employed because of a noninvasive procedure without ionizing radiation. However, conventional 2D ultrasound imaging has technical limitations in observing the complicated 3D shapes and asymmetric vasodilation of bifurcations. This study aims to propose image-processing techniques for better 3D reconstruction of a carotid bifurcation in a rat by using 2D cross-sectional ultrasound images. A high-resolution ultrasound imaging system with a probe centered at 40MHz was employed to obtain 2D transversal images. The lumen boundaries in each transverse ultrasound image were detected by using three different techniques; an ellipse-fitting, a correlation mapping to visualize the decorrelation of blood flow, and the ellipse-fitting on the correlation map. When the results are compared, the third technique provides relatively good boundary extraction. The incomplete boundaries of arterial lumen caused by acoustic artifacts are somewhat resolved by adopting the correlation mapping and the distortion in the boundary detection near the bifurcation apex was largely reduced by using the ellipse-fitting technique. The 3D lumen geometry of a carotid artery was obtained by volumetric rendering of several 2D slices. For the 3D vasodilatation of the carotid bifurcation, lumen geometries at the contraction and expansion states were simultaneously depicted at various view angles. The present 3D reconstruction methods would be useful for efficient extraction and construction of the 3D lumen geometries of carotid bifurcations from 2D ultrasound images.

  18. A Convective Vorticity Vector Associated With Tropical Convection: A 2D Cloud-Resolving Modeling Study

    NASA Technical Reports Server (NTRS)

    Gao, Shou-Ting; Ping, Fan; Li, Xiao-Fan; Tao, Wei-Kuo

    2004-01-01

    Although dry/moist potential vorticity is a useful physical quantity for meteorological analysis, it cannot be applied to the analysis of 2D simulations. A convective vorticity vector (CVV) is introduced in this study to analyze 2D cloud-resolving simulation data associated with 2D tropical convection. The cloud model is forced by the vertical velocity, zonal wind, horizontal advection, and sea surface temperature obtained from the TOGA COARE, and is integrated for a selected 10-day period. The CVV has zonal and vertical components in the 2D x-z frame. Analysis of zonally-averaged and mass-integrated quantities shows that the correlation coefficient between the vertical component of the CVV and the sum of the cloud hydrometeor mixing ratios is 0.81, whereas the correlation coefficient between the zonal component and the sum of the mixing ratios is only 0.18. This indicates that the vertical component of the CVV is closely associated with tropical convection. The tendency equation for the vertical component of the CVV is derived and the zonally-averaged and mass-integrated tendency budgets are analyzed. The tendency of the vertical component of the CVV is determined by the interaction between the vorticity and the zonal gradient of cloud heating. The results demonstrate that the vertical component of the CVV is a cloud-linked parameter and can be used to study tropical convection.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. Mott Physics in lightly doped (Sr1-xLax)3Ir2O7

    NASA Astrophysics Data System (ADS)

    Affeldt, Gregory; Hogan, Tom; Smallwood, Christopher; Das, Tanmoy; Denlinger, Jonathan; Mo, Sung-Kwan; Wilson, Stephen; Lanzara, Alessandra

    The layered perovskite iridates Sr2IrO4 and Sr3Ir2O7 exhibit a spin-orbit Mott insulating state that becomes metallic upon sufficient carrier doping. While Sr2IrO4 presents striking similarities to cuprates upon electron doping, Sr3Ir2O7 appears to be a correlated metal. We show a detailed doping and temperature-dependent ARPES study which reveals important similarities between (Sr1-xLax)3Ir2O7 and doped Sr2IrO4, as well as other doped Mott insulators.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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*.

  15. The 2D:4D-Ratio and Neuroticism Revisited: Empirical Evidence from Germany and China

    PubMed Central

    Sindermann, Cornelia; Li, Mei; Sariyska, Rayna; Lachmann, Bernd; Duke, Éilish; Cooper, Andrew; Warneck, Lidia; Montag, Christian

    2016-01-01

    The 2D:4D-Ratio, as an indirect measure of the fetal testosterone to estradiol ratio, is potentially very important for understanding and explaining different personality traits. It was the aim of the present study to replicate the findings from Fink et al. (2004) about the relation between individual differences in 2D:4D-Ratios and the Five Factor Model in different cultural groups. Therefore a sample of n = 78 Chinese and n = 370 German participants was recruited. Every participant provided hand scans of both hands, from which 2D:4D-Ratios were computed. Moreover, all participants filled in the NEO Five Factor Inventory (NEO-FFI). Significant sex differences were found for ratios of both hands in the expected direction, with females showing higher ratios than males. With respect to links between personality and the digit ratio, a positive association was observed between 2D:4D-Ratio and Neuroticism in females, as shown in the earlier study. These findings were observed in both female subsamples from China and Germany, as well as in the full sample of participants. But in contrast to the results for the whole and the German female sample, where 2D:4D-Ratio of both hands were related to Neuroticism, in the Chinese female sample only left hand 2D:4D-Ratio was significantly and positively related to Neuroticism. There were no significant correlations found in any of the male samples. Thus, prenatal exposure to sex steroids appears to influence the personality factor Neuroticism in females specifically. This finding potentially has implications for mental health, as Neuroticism has been shown to be a risk factor for various forms of psychopathology. PMID:27375513

  16. Single particle 3D reconstruction for 2D crystal images of membrane proteins.

    PubMed

    Scherer, Sebastian; Arheit, Marcel; Kowal, Julia; Zeng, Xiangyan; Stahlberg, Henning

    2014-03-01

    In cases where ultra-flat cryo-preparations of well-ordered two-dimensional (2D) crystals are available, electron crystallography is a powerful method for the determination of the high-resolution structures of membrane and soluble proteins. However, crystal unbending and Fourier-filtering methods in electron crystallography three-dimensional (3D) image processing are generally limited in their performance for 2D crystals that are badly ordered or non-flat. Here we present a single particle image processing approach, which is implemented as an extension of the 2D crystallographic pipeline realized in the 2dx software package, for the determination of high-resolution 3D structures of membrane proteins. The algorithm presented, addresses the low single-to-noise ratio (SNR) of 2D crystal images by exploiting neighborhood correlation between adjacent proteins in the 2D crystal. Compared with conventional single particle processing for randomly oriented particles, the computational costs are greatly reduced due to the crystal-induced limited search space, which allows a much finer search space compared to classical single particle processing. To reduce the considerable computational costs, our software features a hybrid parallelization scheme for multi-CPU clusters and computer with high-end graphic processing units (GPUs). We successfully apply the new refinement method to the structure of the potassium channel MloK1. The calculated 3D reconstruction shows more structural details and contains less noise than the map obtained by conventional Fourier-filtering based processing of the same 2D crystal images.

  17. The 2D:4D-Ratio and Neuroticism Revisited: Empirical Evidence from Germany and China.

    PubMed

    Sindermann, Cornelia; Li, Mei; Sariyska, Rayna; Lachmann, Bernd; Duke, Éilish; Cooper, Andrew; Warneck, Lidia; Montag, Christian

    2016-01-01

    The 2D:4D-Ratio, as an indirect measure of the fetal testosterone to estradiol ratio, is potentially very important for understanding and explaining different personality traits. It was the aim of the present study to replicate the findings from Fink et al. (2004) about the relation between individual differences in 2D:4D-Ratios and the Five Factor Model in different cultural groups. Therefore a sample of n = 78 Chinese and n = 370 German participants was recruited. Every participant provided hand scans of both hands, from which 2D:4D-Ratios were computed. Moreover, all participants filled in the NEO Five Factor Inventory (NEO-FFI). Significant sex differences were found for ratios of both hands in the expected direction, with females showing higher ratios than males. With respect to links between personality and the digit ratio, a positive association was observed between 2D:4D-Ratio and Neuroticism in females, as shown in the earlier study. These findings were observed in both female subsamples from China and Germany, as well as in the full sample of participants. But in contrast to the results for the whole and the German female sample, where 2D:4D-Ratio of both hands were related to Neuroticism, in the Chinese female sample only left hand 2D:4D-Ratio was significantly and positively related to Neuroticism. There were no significant correlations found in any of the male samples. Thus, prenatal exposure to sex steroids appears to influence the personality factor Neuroticism in females specifically. This finding potentially has implications for mental health, as Neuroticism has been shown to be a risk factor for various forms of psychopathology. PMID:27375513

  18. The 2D:4D-Ratio and Neuroticism Revisited: Empirical Evidence from Germany and China.

    PubMed

    Sindermann, Cornelia; Li, Mei; Sariyska, Rayna; Lachmann, Bernd; Duke, Éilish; Cooper, Andrew; Warneck, Lidia; Montag, Christian

    2016-01-01

    The 2D:4D-Ratio, as an indirect measure of the fetal testosterone to estradiol ratio, is potentially very important for understanding and explaining different personality traits. It was the aim of the present study to replicate the findings from Fink et al. (2004) about the relation between individual differences in 2D:4D-Ratios and the Five Factor Model in different cultural groups. Therefore a sample of n = 78 Chinese and n = 370 German participants was recruited. Every participant provided hand scans of both hands, from which 2D:4D-Ratios were computed. Moreover, all participants filled in the NEO Five Factor Inventory (NEO-FFI). Significant sex differences were found for ratios of both hands in the expected direction, with females showing higher ratios than males. With respect to links between personality and the digit ratio, a positive association was observed between 2D:4D-Ratio and Neuroticism in females, as shown in the earlier study. These findings were observed in both female subsamples from China and Germany, as well as in the full sample of participants. But in contrast to the results for the whole and the German female sample, where 2D:4D-Ratio of both hands were related to Neuroticism, in the Chinese female sample only left hand 2D:4D-Ratio was significantly and positively related to Neuroticism. There were no significant correlations found in any of the male samples. Thus, prenatal exposure to sex steroids appears to influence the personality factor Neuroticism in females specifically. This finding potentially has implications for mental health, as Neuroticism has been shown to be a risk factor for various forms of psychopathology.

  19. Evaluation of CYP2D6 enzyme activity using a Dextromethorphan Breath Test in Women Receiving Adjuvant Tamoxifen

    PubMed Central

    Safgren, Stephanie L.; Suman, Vera J.; Kosel, Matthew L.; Gilbert, Judith A; Buhrow, Sarah A.; Black, John L.; Northfelt, Donald W.; Modak, Anil S.; Rosen, David; Ingle, James N.; Ames, Matthew M.; Reid, Joel M.; Goetz, Matthew P.

    2015-01-01

    Background In tamoxifen-treated patients, breast cancer recurrence differs according to CYP2D6 genotype and endoxifen steady state concentrations (Endx Css). The 13Cdextromethorphan breath test (DM-BT), labeled with 13C at the O-CH3 moiety, measures CYP2D6 enzyme activity. We sought to examine the ability of the DM-BT to identify known CYP2D6 genotypic poor metabolizers and examine the correlation between DMBT and Endx Css. Methods DM-BT and tamoxifen pharmacokinetics were obtained at baseline (b), 3 month (3m) and 6 months (6m) following tamoxifen initiation. Potent CYP2D6 inhibitors were prohibited. The correlation between bDM-BT with CYP2D6 genotype and Endx Css was determined. The association between bDM-BT (where values ≤0.9 is an indicator of poor in vivo CYP2D6 metabolism) and Endx Css (using values ≤ 11.2 known to be associated with poorer recurrence free survival) was explored. Results 91 patients were enrolled and 77 were eligible. CYP2D6 genotype was positively correlated with b, 3m and 6m DMBT (r ranging from 0.457-0. 60 p < 0.001). Both CYP2D6 genotype (r = 0.47; 0.56, p <.0001), and bDM-BT (r=0.60; 0.54; p<.001) were associated with 3m and 6m Endx Css respectively. Seven of 9 patients (78%) with low (≤11.2 nM) 3m Endx Css also had low DM-BT (≤0.9) including 2/2 CYP2D6 PM/PM and 5/5 IM/PM. In contrast, 1 of 48 pts (2%) with a low DM-BT had Endx Css > 11.2 nM. Conclusions In patients not taking potent CYP2D6 inhibitors, DM-BT was associated with CYP2D6 genotype and 3m and 6 m Endx Css but did not provide better discrimination of Endx Css compared to CYP2D6 genotype alone. Further studies are needed to identify additional factors which alter Endx Css. PMID:25714002

  20. Socioeconomic status is associated with striatal dopamine D2/D3 receptors in healthy volunteers but not in cocaine abusers.

    PubMed

    Wiers, Corinde E; Shokri-Kojori, Ehsan; Cabrera, Elizabeth; Cunningham, Samantha; Wong, Christopher; Tomasi, Dardo; Wang, Gene-Jack; Volkow, Nora D

    2016-03-23

    Positron emission tomography (PET) studies in animals and humans have shown that social status is associated with striatal dopamine D2/D3 receptor (D2/D3R) availability. That is, higher social hierarchy and higher scores on questionnaires assessing social status correlated positively with striatal D2/D3R availability in animals and humans respectively. Furthermore, subordinate monkeys were vulnerable to cocaine self-administration, suggesting that alternations in social hierarchy can change D2/D3R availability and vulnerability to cocaine use. Here, we investigated whether socioeconomic status (SES) measured with the Hollingshead scale is associated with striatal D2D/3R availability using [(11)C]raclopride PET in 38 cocaine abusers and 42 healthy controls matched for age and education. Compared to controls, cocaine abusers showed lower D2/D3R availability in the caudate, putamen and ventral striatum (all p≤0.001). Despite matching groups for education, SES scores were lower in cocaine abusers than controls (p<0.001). In the control group only, SES scores significantly correlated with D2/D3R in caudate (r=0.35, p=0.024) and putamen (r=0.39, p=0.011) but not in ventral striatum (p=0.61); all corrected for age. The study confirms that SES is associated with striatal D2/D3R availability in healthy human volunteers. However, reductions in D2/D3R availability in cocaine abusers may be driven by factors other than SES such as chronic cocaine exposure. PMID:26828302

  1. 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.

  2. Prognostic and clinicopathological significance of Cacna2d1 expression in epithelial ovarian cancers: a retrospective study

    PubMed Central

    Yu, Dandan; Holm, Ruth; Goscinski, Mariusz Adam; Trope, Claes G; Nesland, Jahn M; Suo, Zhenhe

    2016-01-01

    Ovarian cancer is the most lethal gynecologic malignancy, in which cancer stem cells (CSC) have been reported to be the driving force of relapse and therapy-resistance. It is therefore important to explore CSC markers in ovarian cancer. This project aimed to explore the correlation between the expression of potential CSC maker Cacna2d1 and clinicopathological parameters in 238 epithelial ovarian cancer (EOC) samples. Immunohistochemically, positive Cacna2d1 expression was observed in 83.6% (199/238) of the EOC tumors, among which 107 tumors (44.9%) were highly positive and 92 (38.7%) tumors were weakly positive for the Cacna2d1 protein expression. Among the 158 serous carcinomas, the Cacna2d1 positivity was 148 (93.7%), in which 88 (55.7%) were highly positive, and 60 (38.0%) were weakly positive for the Cacna2d1 protein expression. Most strikingly, the Cacna2d1 was specifically expressed in the infiltration front areas of the EOC tumors. Statistical analyses showed that positive expression of Cacna2d1 was significantly associated with advanced FIGO stage (P<0.001), histological subtype (P=0.017) and tumor differentiation (P=0.015). Positive Cacna2d1 protein expression was significantly associated with poor overall survival (OS) and shorter progression free survival (PFS) in both total EOCs and serous carcinomas, although multivariate analyses did not reach statistical significance. In summary, our results suggest Cacna2d1 protein may play a crucial role in promoting aggressive EOC behavior and progression, and Cacna2d1 may serve as a novel predictive prognostic marker and a potential target for therapeutic intervention in EOCs. PMID:27725913

  3. 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.

  4. The relationship between 2D static features and 2D dynamic features used in gait recognition

    NASA Astrophysics Data System (ADS)

    Alawar, Hamad M.; Ugail, Hassan; Kamala, Mumtaz; Connah, David

    2013-05-01

    In most gait recognition techniques, both static and dynamic features are used to define a subject's gait signature. In this study, the existence of a relationship between static and dynamic features was investigated. The correlation coefficient was used to analyse the relationship between the features extracted from the "University of Bradford Multi-Modal Gait Database". This study includes two dimensional dynamic and static features from 19 subjects. The dynamic features were compromised of Phase-Weighted Magnitudes driven by a Fourier Transform of the temporal rotational data of a subject's joints (knee, thigh, shoulder, and elbow). The results concluded that there are eleven pairs of features that are considered significantly correlated with (p<0.05). This result indicates the existence of a statistical relationship between static and dynamics features, which challenges the results of several similar studies. These results bare great potential for further research into the area, and would potentially contribute to the creation of a gait signature using latent data.

  5. 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.

  6. 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.

  7. 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

  8. Modulation of cortical activity in 2D versus 3D virtual reality environments: an EEG study.

    PubMed

    Slobounov, Semyon M; Ray, William; Johnson, Brian; Slobounov, Elena; Newell, Karl M

    2015-03-01

    There is a growing empirical evidence that virtual reality (VR) is valuable for education, training, entertaining and medical rehabilitation due to its capacity to represent real-life events and situations. However, the neural mechanisms underlying behavioral confounds in VR environments are still poorly understood. In two experiments, we examined the effect of fully immersive 3D stereoscopic presentations and less immersive 2D VR environments on brain functions and behavioral outcomes. In Experiment 1 we examined behavioral and neural underpinnings of spatial navigation tasks using electroencephalography (EEG). In Experiment 2, we examined EEG correlates of postural stability and balance. Our major findings showed that fully immersive 3D VR induced a higher subjective sense of presence along with enhanced success rate of spatial navigation compared to 2D. In Experiment 1 power of frontal midline EEG (FM-theta) was significantly higher during the encoding phase of route presentation in the 3D VR. In Experiment 2, the 3D VR resulted in greater postural instability and modulation of EEG patterns as a function of 3D versus 2D environments. The findings support the inference that the fully immersive 3D enriched-environment requires allocation of more brain and sensory resources for cognitive/motor control during both tasks than 2D presentations. This is further evidence that 3D VR tasks using EEG may be a promising approach for performance enhancement and potential applications in clinical/rehabilitation settings. PMID:25448267

  9. Local Probing of Phase Coherence in a Strongly Interacting 2D Quantum Gas

    NASA Astrophysics Data System (ADS)

    Luick, Niclas; Siegl, Jonas; Hueck, Klaus; Morgener, Kai; Lompe, Thomas; Weimer, Wolf; Moritz, Henning

    2016-05-01

    The dimensionality of a quantum system has a profound impact on its coherence and superfluid properties. In 3D superfluids, bosonic atoms or Cooper pairs condense into a macroscopic wave function exhibiting long-range phase coherence. Meanwhile, 2D superfluids show a strikingly different behavior: True long-range coherence is precluded by thermal fluctuations, nevertheless Berezinskii-Kosterlitz-Thouless (BKT) theory predicts that 2D systems can still become superfluid. The superfluid state is characterized by an algebraic decay of phase correlations g1(r) ~r - τ / 4 , where the decay exponent τ is directly related to the superfluid density ns according to τ = 4 /(nsλdB2) . I will present local coherence measurements in a strongly interacting 2D gas of diatomic 6 Li molecules. A self-interference technique allows us to locally extract the algebraic decay exponent and to reconstruct the superfluid density. We determine the scaling of the decay exponent with phase space density to provide a benchmark for studies of 2D superfluids in the strongly interacting regime.

  10. Roton Excitations and the Fluid-Solid Phase Transition in Superfluid 2D Yukawa Bosons

    NASA Astrophysics Data System (ADS)

    Molinelli, S.; Galli, D. E.; Reatto, L.; Motta, M.

    2016-10-01

    We compute several ground-state properties and the dynamical structure factor of a zero-temperature system of Bosons interacting with the 2D screened Coulomb (2D-SC) potential. We resort to the exact shadow path integral ground state (SPIGS) quantum Monte Carlo method to compute the imaginary-time correlation function of the model, and to the genetic algorithm via falsification of theories (GIFT) to retrieve the dynamical structure factor. We provide a detailed comparison of ground-state properties and collective excitations of 2D-SC and ^4He atoms. The roton energy of the 2D-SC system is an increasing function of density, and not a decreasing one as in ^4He. This result is in contrast with the view that the roton is the soft mode of the fluid-solid transition. We uncover a remarkable quasi-universality of backflow and of other properties when expressed in terms of the amount of short-range order as quantified by the height of the first peak of the static structure factor.

  11. Roton Excitations and the Fluid-Solid Phase Transition in Superfluid 2D Yukawa Bosons

    NASA Astrophysics Data System (ADS)

    Molinelli, S.; Galli, D. E.; Reatto, L.; Motta, M.

    2016-05-01

    We compute several ground-state properties and the dynamical structure factor of a zero-temperature system of Bosons interacting with the 2D screened Coulomb (2D-SC) potential. We resort to the exact shadow path integral ground state (SPIGS) quantum Monte Carlo method to compute the imaginary-time correlation function of the model, and to the genetic algorithm via falsification of theories (GIFT) to retrieve the dynamical structure factor. We provide a detailed comparison of ground-state properties and collective excitations of 2D-SC and ^4 He atoms. The roton energy of the 2D-SC system is an increasing function of density, and not a decreasing one as in ^4 He. This result is in contrast with the view that the roton is the soft mode of the fluid-solid transition. We uncover a remarkable quasi-universality of backflow and of other properties when expressed in terms of the amount of short-range order as quantified by the height of the first peak of the static structure factor.

  12. Endothelial cell activation and proliferation modulate NKG2D activity by regulating MICA expression and shedding.

    PubMed

    Chauveau, Annabelle; Tonnerre, Pierre; Pabois, Angélique; Gavlovsky, Pierre-Jean; Chatelais, Mathais; Coupel, Stéphanie; Charreau, Béatrice

    2014-01-01

    MICA are major histocompatibility complex class I-related molecules, expressed by endothelial cells (ECs), that may be targets for alloantibodies and NKG2D-expressing natural killer (NK) and T effector cells in organ allografts. This study shows that basal levels of MICA expressed on vascular ECs is sufficient to functionally modulate the expression and activity of the immunoreceptor NKG2D in allogeneic NK cells. We found that MICA expression is differentially regulated at the EC surface in response to cytokines. TNFα upregulates MICA while IFNγ significantly decreases MICA at the EC surface. Both cytokines induce the release of soluble MICA by ECs. Modulation of NKG2D correlates with the MICA level on the EC surface. Glycosylation and metalloproteinase activities account for major post-transcriptional mechanisms controlling MICA level and the function in ECs. Our results indicate that, in addition to the NFκB pathway, the mitogen-activated protein kinase pathways JNK, ERK1/2 and p38 are key signaling pathways in the control of MICA by the cytokines. Finally, we show that EC proliferation mediated by FGF-2 or wound healing increases the MICA level. Together, our data suggest that inflammation and proliferation regulate endothelial MICA expression and shedding, enabling ECs to modulate NKG2D activity on effector NK and T cells, and provide further evidence of a role for ECs in immunoregulation.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. 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.

  2. Localized 2D COSY sequences: Method and experimental evaluation for a whole metabolite quantification approach

    NASA Astrophysics Data System (ADS)

    Martel, Dimitri; Tse Ve Koon, K.; Le Fur, Yann; Ratiney, Hélène

    2015-11-01

    Two-dimensional spectroscopy offers the possibility to unambiguously distinguish metabolites by spreading out the multiplet structure of J-coupled spin systems into a second dimension. Quantification methods that perform parametric fitting of the 2D MRS signal have recently been proposed for resolved PRESS (JPRESS) but not explicitly for Localized Correlation Spectroscopy (LCOSY). Here, through a whole metabolite quantification approach, correlation spectroscopy quantification performances are studied. The ability to quantify metabolite relaxation constant times is studied for three localized 2D MRS sequences (LCOSY, LCTCOSY and the JPRESS) in vitro on preclinical MR systems. The issues encountered during implementation and quantification strategies are discussed with the help of the Fisher matrix formalism. The described parameterized models enable the computation of the lower bound for error variance - generally known as the Cramér Rao bounds (CRBs), a standard of precision - on the parameters estimated from these 2D MRS signal fittings. LCOSY has a theoretical net signal loss of two per unit of acquisition time compared to JPRESS. A rapid analysis could point that the relative CRBs of LCOSY compared to JPRESS (expressed as a percentage of the concentration values) should be doubled but we show that this is not necessarily true. Finally, the LCOSY quantification procedure has been applied on data acquired in vivo on a mouse brain.

  3. The NKG2D-IL-15 signaling pathway contributes to T-cell mediated pathology in inflammatory myopathies.

    PubMed

    Ruck, Tobias; Bittner, Stefan; Afzali, Ali Maisam; Göbel, Kerstin; Glumm, Sarah; Kraft, Peter; Sommer, Claudia; Kleinschnitz, Christoph; Preuße, Corinna; Stenzel, Werner; Wiendl, Heinz; Meuth, Sven G

    2015-12-22

    NKG2D is an activating receptor on T cells, which has been implicated in the pathogenesis of autoimmune diseases. T cells are critically involved in idiopathic inflammatory myopathies (IIM) and have been proposed as specific therapeutic targets. However, the mechanisms underlying T cell-mediated progressive muscle destruction in IIM remain to be elucidated. We here determined the involvement of the NKG2D - IL-15 signaling pathway. Primary human myoblasts expressed NKG2D ligands, which were further upregulated upon inflammatory stimuli. In parallel, shedding of the soluble NKG2D ligand MICA (sMICA) decreased upon inflammation potentially diminishing inhibition of NKG2D signaling. Membrane-related expression of IL-15 by myoblasts induced differentiation of naïve CD8+ T cells into highly activated, cytotoxic CD8+NKG2Dhigh T cells demonstrating NKG2D-dependent lysis of myoblasts in vitro. CD8+NKG2Dhigh T cell frequencies were increased in the peripheral blood of polymyositis (PM) patients and correlated with serum creatinine kinase concentrations, while serum sMICA levels were not significantly changed. In muscle biopsy specimens from PM patients expression of the NKG2D ligand MICA/B was upregulated, IL-15 was expressed by muscle cells, CD68+ macrophages as well as CD4+ T cells, and CD8+NKG2D+ cells were frequently detected within inflammatory infiltrates arguing for a local signaling circuit in the inflammatory muscle milieu. In conclusion, the NKG2D - IL-15 signaling pathway contributes to progressive muscle destruction in IIM potentially opening new therapeutic avenues. PMID:26646698

  4. The NKG2D – IL-15 signaling pathway contributes to T-cell mediated pathology in inflammatory myopathies

    PubMed Central

    Ruck, Tobias; Bittner, Stefan; Afzali, Ali Maisam; Göbel, Kerstin; Glumm, Sarah; Kraft, Peter; Sommer, Claudia; Kleinschnitz, Christoph; Preuβe, Corinna; Stenzel, Werner

    2015-01-01

    NKG2D is an activating receptor on T cells, which has been implicated in the pathogenesis of autoimmune diseases. T cells are critically involved in idiopathic inflammatory myopathies (IIM) and have been proposed as specific therapeutic targets. However, the mechanisms underlying T cell-mediated progressive muscle destruction in IIM remain to be elucidated. We here determined the involvement of the NKG2D – IL-15 signaling pathway. Primary human myoblasts expressed NKG2D ligands, which were further upregulated upon inflammatory stimuli. In parallel, shedding of the soluble NKG2D ligand MICA (sMICA) decreased upon inflammation potentially diminishing inhibition of NKG2D signaling. Membrane-related expression of IL-15 by myoblasts induced differentiation of naïve CD8+ T cells into highly activated, cytotoxic CD8+NKG2Dhigh T cells demonstrating NKG2D-dependent lysis of myoblasts in vitro. CD8+NKG2Dhigh T cell frequencies were increased in the peripheral blood of polymyositis (PM) patients and correlated with serum creatinine kinase concentrations, while serum sMICA levels were not significantly changed. In muscle biopsy specimens from PM patients expression of the NKG2D ligand MICA/B was upregulated, IL-15 was expressed by muscle cells, CD68+ macrophages as well as CD4+ T cells, and CD8+NKG2D+ cells were frequently detected within inflammatory infiltrates arguing for a local signaling circuit in the inflammatory muscle milieu. In conclusion, the NKG2D – IL-15 signaling pathway contributes to progressive muscle destruction in IIM potentially opening new therapeutic avenues. PMID:26646698

  5. 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

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. The Impact of Interactivity on Comprehending 2D and 3D Visualizations of Movement Data.

    PubMed

    Amini, Fereshteh; Rufiange, Sebastien; Hossain, Zahid; Ventura, Quentin; Irani, Pourang; McGuffin, Michael J

    2015-01-01

    GPS, RFID, and other technologies have made it increasingly common to track the positions of people and objects over time as they move through two-dimensional spaces. Visualizing such spatio-temporal movement data is challenging because each person or object involves three variables (two spatial variables as a function of the time variable), and simply plotting the data on a 2D geographic map can result in overplotting and occlusion that hides details. This also makes it difficult to understand correlations between space and time. Software such as GeoTime can display such data with a three-dimensional visualization, where the 3rd dimension is used for time. This allows for the disambiguation of spatially overlapping trajectories, and in theory, should make the data clearer. However, previous experimental comparisons of 2D and 3D visualizations have so far found little advantage in 3D visualizations, possibly due to the increased complexity of navigating and understanding a 3D view. We present a new controlled experimental comparison of 2D and 3D visualizations, involving commonly performed tasks that have not been tested before, and find advantages in 3D visualizations for more complex tasks. In particular, we tease out the effects of various basic interactions and find that the 2D view relies significantly on "scrubbing" the timeline, whereas the 3D view relies mainly on 3D camera navigation. Our work helps to improve understanding of 2D and 3D visualizations of spatio-temporal data, particularly with respect to interactivity.

  3. Methods for defect characterisation in thin film materials by depth-selective 2D-ACAR

    NASA Astrophysics Data System (ADS)

    Eijt, S. W. H.; Falub, C. V.; van Veen, A.; Schut, H.; Mijnarends, P. E.

    2002-06-01

    The advent of intense positron beams makes it possible to perform depth-selective 2D-ACAR (two-dimensional angular correlation of annihilation radiation) studies. The Delft POSH-ACAR setup employs a strong permanent magnet for focusing of the POSH beam on the sample, which leads to a ˜15% spread in implantation energy. The effects of this spread on positron depth-profiling data are discussed, and are shown to be consistent with Doppler experiments on Si(1 0 0) with a subsurface layer of nanocavities. A method is presented to decompose depth-selective 2D-ACAR spectra reliably into their various (layer) components. This is used to reveal strong positron trapping in the nanocavities in Si(1 0 0).

  4. Clinical inhibition of CYP2D6-catalysed metabolism by the antianginal agent perhexiline

    PubMed Central

    Davies, Benjamin J L; Coller, Janet K; James, Heather M; Gillis, David; Somogyi, Andrew A; Horowitz, John D; Morris, Raymond G; Sallustio, Benedetta C

    2004-01-01

    Aims Perhexiline is an antianginal agent that displays both saturable and polymorphic metabolism via CYP2D6. The aim of this study was to determine whether perhexiline produces clinically significant inhibition of CYP2D6-catalysed metabolism in angina patients. Methods The effects of perhexiline on CYP2D6-catalysed metabolism were investigated by comparing urinary total dextrorphan/dextromethorphan metabolic ratios following a single dose of dextromethorphan (16.4 mg) in eight matched control patients not taking perhexiline and 24 patients taking perhexiline. All of the patients taking perhexiline had blood drawn for CYP2D6 genotyping as well as to measure plasma perhexiline and cis-OH-perhexiline concentrations. Results Median (range) dextrorphan/dextromethorphan metabolic ratios were significantly higher (P < 0.0001) in control patients, 271.1 (40.3–686.1), compared with perhexiline-treated patients, 5.0 (0.3–107.9). In the perhexiline-treated group 10/24 patients had metabolic ratios consistent with poor metabolizer phenotypes; however, none was a genotypic poor metabolizer. Interestingly, 89% of patients who had phenocopied to poor metabolizers had only one functional CYP2D6 gene. There was a significant negative linear correlation between the log of the dextrorphan/dextromethorphan metabolic ratio and plasma perhexiline concentrations (r2 = 0.69, P < 0.0001). Compared with patients with at least two functional CYP2D6 genes, those with one functional gene were on similar perhexiline dosage regimens but had significantly higher plasma perhexiline concentrations, 0.73 (0.21–1.00) vs. 0.36 (0.04–0.69) mg l−1 (P = 0.04), lower cis-OH-perhexiline/perhexiline ratios, 2.85 (0.35–6.10) vs. 6.51 (1.84–11.67) (P = 0.03), and lower dextrorphan/dextromethorphan metabolic ratios, 2.51 (0.33–39.56) vs. 11.80 (2.90–36.93) (P = 0.005). Conclusions Perhexiline significantly inhibits CYP2D6-catalysed metabolism in angina patients. The plasma cis

  5. Crystal structure and theoretical study of IR and 1H and 13C NMR spectra of cordatin, a natural product with antiulcerogenic activity

    NASA Astrophysics Data System (ADS)

    Brasil, Davi S. B.; Alves, Cláudio N.; Guilhon, Giselle M. S. P.; Muller, Adolfo H.; Secco, Ricardo De S.; Peris, Gabriel; Llusar, Rosa

    Cordatin is a furan diterpenoid with a clerodane skeleton isolated from Croton palanostigma Klotzsch (Euphorbiaceae). This natural product shows significant antiulcerogenic activity, similar to cimetidine (Tagamet®), a compound used for the treatment of peptic ulcers. The crystal structure of cordatin was obtained by X-ray diffraction and its geometrical parameters were compared with theoretical calculations at the B3LYP theory level. The IR and NMR (1H and 13C chemical shifts and coupling constants) spectra were obtained and compared with the theoretical calculations. The B3LYP theory level, with the 6-31G(d,p) and 6-311G(d,p) basis set, provided IR absorption values close to the experimental data. Moreover, theoretical NMR parameters obtained in both gas phase and chloroform solvent at the B3PW91/DGDZVP, B3LYP/6-311+G(2d,p), and B3PW91/6-311+G(2d,p) levels showed good correlations with the experimental results.

  6. 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.

  7. Discrimination of different red wine by Fourier-transform infrared and two-dimensional infrared correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Yan-ling; Chen, Jian-bo; Lei, Yu; Zhou, Qun; Sun, Su-qin; Noda, Isao

    2010-06-01

    Fourier-transform infrared spectroscopy (FT-IR) and two-dimensional infrared (2D IR) correlation spectroscopy were applied to analyze main components of liquid red wine with different sugar contents and volatilization residues of dry red wine from different manufactures. The infrared spectra, second derivative spectra of dry red wine show the typical peaks of alcohol, while the spectra of sweet wine are composed of the peaks of both alcohol and sugar, and the contribution of sugar enhanced as the increase of sugar content. Using principal component analysis (PCA) method, dry and sweet wine can be readily classified. Analysis of the infrared spectra of the volatilization residues of dry red wine samples from five different manufactures indicates that dry red wine may be composed of glycerol, carboxylic acids or esters and carboxyl ate, at the same time, different dry red wine show different characteristic peaks in the second derivative spectra and 2D IR correlation spectra, which can be used to discriminate the different manufactures and evaluate the quality of wine samples. The results suggested that infrared spectroscopy is a direct and effective method for the analysis of principle components of different red wines and discrimination of different red wines.

  8. 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…

  9. 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.

  10. 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.

  11. 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

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. 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

  2. Right-left digit ratio (2D:4D) predicts free testosterone levels associated with a physical challenge.

    PubMed

    Kilduff, Liam; Cook, Christian J; Bennett, Mark; Crewther, Blair; Bracken, Richard Michael; Manning, John

    2013-01-01

    There is evidence that the digit ratio (2D:4D) is a negative correlate of prenatal levels of testosterone, but there is no association between 2D:4D and the circulating levels of both total and free testosterone. Sports provide a physical challenge and participants often show increased levels of free testosterone immediately preceding and during competition. We tested this hypothesis of a link between 2D:4D and testosterone under challenge in 79 professional rugby players using the following procedures; (i) 25 players were physically challenged using a repeated sprint agility test, and saliva samples were assayed for testosterone immediately preceding the repeated sprint agility test (time 1) and 5 minutes (time 2) and 20 minutes after completion of the repeated sprint ability (time 3); (ii) 54 players were also tested for salivary testosterone in an unchallenged condition. We found that right-left 2D:4D was significantly and negatively related to testosterone concentrations at times 1, 2 and 3 following the repeated sprint agility test (P < 0.05) and there was no association between the 2D:4D and basal testosterone levels in the unchallenged group. We suggest that low right-left 2D:4D is a predictive marker of free testosterone responsiveness when trained men are physically challenged, and that this association is programmed by the action of prenatal testosterone.

  3. Digit ratio (2D:4D) predicts sporting success among female fencers independent from physical, experience, and personality factors.

    PubMed

    Voracek, M; Reimer, B; Dressler, S G

    2010-12-01

    Research particularly focusing on male athletes and popular sports (running and soccer) suggests associations of lower (masculinized) second-to-fourth digit ratio (2D:4D), a putative marker of prenatal androgen action, with better sports performance. Studies focusing on women, non-mainstream sports, or controlling for covariates relevant for sporting success are still sparse. This study examined associations between 2D:4D and performance of both male and female athletes active in fencing (a non-mainstream sport dominated by male participants), while controlling for covariates. National fencing rankings and 2D:4D of 58 male and 41 female Austrian tournament fencers (mean age 24 years) were correlated. Among female, but not male, fencers, lower 2D:4D was related to better national fencing rankings. 2D:4D still accounted for incremental variance (12%) in fencing success, when the effects of salient performance factors (age, body mass index, years of fencing, training intensity, and the personality variables achievement, control, harm avoidance, and social potency) were controlled for (totaling 35% attributable variance). Athletes active in the most aggressive form (the sabre) had lower 2D:4D than those active in the other forms (épée and foil fencing). Sporting success in adult life might be partly prenatally programmed via long-lasting extragenital effects of testosterone. PMID:19843265

  4. 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)

  5. 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.

  6. 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.

  7. 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.

  8. 2D-3D registration for brain radiation therapy using a 3D CBCT and a single limited field-of-view 2D kV radiograph

    NASA Astrophysics Data System (ADS)

    Munbodh, R.; Moseley, D. J.

    2014-03-01

    We report results of an intensity-based 2D-3D rigid registration framework for patient positioning and monitoring during brain radiotherapy. We evaluated two intensity-based similarity measures, the Pearson Correlation Coefficient (ICC) and Maximum Likelihood with Gaussian noise (MLG) derived from the statistics of transmission images. A useful image frequency band was identified from the bone-to-no-bone ratio. Validation was performed on gold-standard data consisting of 3D kV CBCT scans and 2D kV radiographs of an anthropomorphic head phantom acquired at 23 different poses with parameter variations along six degrees of freedom. At each pose, a single limited field of view kV radiograph was registered to the reference CBCT. The ground truth was determined from markers affixed to the phantom and visible in the CBCT images. The mean (and standard deviation) of the absolute errors in recovering each of the six transformation parameters along the x, y and z axes for ICC were varphix: 0.08(0.04)°, varphiy: 0.10(0.09)°, varphiz: 0.03(0.03)°, tx: 0.13(0.11) mm, ty: 0.08(0.06) mm and tz: 0.44(0.23) mm. For MLG, the corresponding results were varphix: 0.10(0.04)°, varphiy: 0.10(0.09)°, varphiz: 0.05(0.07)°, tx: 0.11(0.13) mm, ty: 0.05(0.05) mm and tz: 0.44(0.31) mm. It is feasible to accurately estimate all six transformation parameters from a 3D CBCT of the head and a single 2D kV radiograph within an intensity-based registration framework that incorporates the physics of transmission images.

  9. IR camera temperature resolution enhancing using computer processing of IR image

    NASA Astrophysics Data System (ADS)

    Trofimov, Vyacheslav A.; Trofimov, Vladislav V.

    2016-05-01

    As it is well-known, application of the IR camera for the security problems is very promising way. In previous papers, we demonstrate new possibility of the passive THz camera using for a temperature difference observing on the human skin if this difference is caused by different temperatures inside the body. For proof of validity of our statement we make the similar physical experiment using the IR camera. We show a possility of viewing the temperature trace on a human body skin, caused by temperature changing inside the human body due to water drinking. We use new approach, based on usung a correlation function, for computer processing of IR images. Its application results in a temperature resolution enhancing of cameras. We analyze IR images of a person, which drinks water. We follow a temperature trace on human body skin, caused by changing of temperature inside the human body. Some experiments were made with measurements of a body temperature covered by shirt. We try to see a human body temperature changing in physical experiments under consideration. Shown phenomena are very important for the detection of forbidden objects, cancelled under clothes or inside the human body, by using non-destructive control without using X-rays.

  10. 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.

  11. Rapid discrimination of Panax notogeinseng of different grades by FT-IR and 2DCOS-IR

    NASA Astrophysics Data System (ADS)

    Ma, Fang; Chen, Jian-bo; Wu, Xian-xue; Zhou, Qun; Sun, Su-qin

    2016-11-01

    The herbal material of Notoginseng (the root of Panax notoginseng) is sold by "Tou" (the number of Notoginseng in every 500 g) to distinguish the grade. Normally the better quality, the few number of the "Tou" and the size of Notoginseng is bigger. In this study, three grades of Notoginseng harvested from Yunnan province were discriminated and identified by Fourier transform infrared spectroscopy (FT-IR) and two-dimensional correlation infrared spectroscopy (2DCOS-IR)). The correlation coefficient of IR spectra between the three grades of Notoginseng and starch are greater than 0.95 in the range of 1300-800 cm-1, means the main compositions of Notoginseng are starch polysaccharide. Also, when the size of Notoginseng is bigger, it may contain more polysaccharide. There is no difference in range of 815-1000 cm-1 of the 2DCOS-IR synchronous spectra of the three grades means polysaccharides possess good thermal stability. In the range of 1200-1300 cm-1 shows the inverse ration between the thermal sensitivity of C-O and the number of "Tou". Combination with the 2DCOS-IR asynchronous spectra, the response speed of amino acid (1640 cm-1) on the thermal perturbation is the fastest, followed by nitrate (1384 cm-1); the response speed of polysaccharides (1079 cm-1) is the slowest. The result proved that the 2DCOS-IR could discriminate different grades of Notoginseng.

  12. 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.

  13. Evaluation of different grades of ginseng using Fourier-transform infrared and two-dimensional infrared correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Yan-ling; Chen, Jian-bo; Lei, Yu; Zhou, Qun; Sun, Su-qin; Noda, Isao

    2010-06-01

    Ginseng is one of the most widely used herbal medicines which have many kinds of pharmaceutical values. The discrimination of grades of ginseng includes the cultivation types and the growth years herein. To evaluate the different grades of ginseng, the fibrous roots and rhizome roots of ginseng were analyzed by Fourier-transform infrared and two-dimensional infrared correlation spectroscopy in this paper. The fibrous root and rhizome root of ginseng have different content of starch, calcium oxalate and other components. For the fibrous roots of ginseng, mountain cultivation ginseng (MCG), garden cultivation ginseng (GCG) and transplanted cultivation ginseng (TCG) have clear difference in the infrared spectra and second derivative spectra in the range of 1800-400 cm -1, and clearer difference was observed in the range of 1045-1160 and 1410-1730 cm -1 in 2D synchronous correlation spectra. Three kinds of ginseng can be clustered very well by using SIMCA analysis on the basis of PCA as well. For the rhizome roots, the content of calcium oxalate and starch change with growth years in the IR spectra, and some useful procedure can be obtained by the analysis of 2D IR synchronous spectra in the range of 1050-1415 cm -1. Also, ginsengs cultivated in different growth years were clustered perfectly by using SIMCA analysis. The results suggested that different grades of ginseng can be well recognized using the mid-infrared spectroscopy assisted by 2D IR correlation spectroscopy, which provide the macro-fingerprint characteristics of ginseng in different parts and supplied a rapid, effective approach for the evaluation of the quality of ginseng.

  14. 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.

  15. Application of 2D Correlation Spectroscopy with MCR in the Preparation of Glycerol Polyesters

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The condensation of glycerol and adipic acid was studied by midrange FTIR to identify spectral changes associated with the polymerization reaction. This biobased polymer is being evaluated for use as a controlled release matrix where the extent of reaction is a key performance parameter. A spectrosc...

  16. 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.

  17. 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.

  18. 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, identifi