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Sample records for double-quantum mas nmr

  1. Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy

    International Nuclear Information System (INIS)

    Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy

    2015-01-01

    Proton NMR spectroscopy in the solid state has recently attracted much attention owing to the significant enhancement in spectral resolution afforded by the remarkable advances in ultrafast magic angle spinning (MAS) capabilities. In particular, proton chemical shift anisotropy (CSA) has become an important tool for obtaining specific insights into inter/intra-molecular hydrogen bonding. However, even at the highest currently feasible spinning frequencies (110–120 kHz), 1 H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong 1 H– 1 H homonuclear dipolar couplings and narrow 1 H chemical shift (CS) ranges, which render it difficult to determine the CSA of specific proton sites in the standard CSA/single-quantum (SQ) chemical shift correlation experiment. Herein, we propose a three-dimensional (3D) 1 H double-quantum (DQ) chemical shift/CSA/SQ chemical shift correlation experiment to extract the CS tensors of proton sites whose signals are not well resolved along the single-quantum chemical shift dimension. As extracted from the 3D spectrum, the F1/F3 (DQ/SQ) projection provides valuable information about 1 H– 1 H proximities, which might also reveal the hydrogen-bonding connectivities. In addition, the F2/F3 (CSA/SQ) correlation spectrum, which is similar to the regular 2D CSA/SQ correlation experiment, yields chemical shift anisotropic line shapes at different isotropic chemical shifts. More importantly, since the F2/F1 (CSA/DQ) spectrum correlates the CSA with the DQ signal induced by two neighboring proton sites, the CSA spectrum sliced at a specific DQ chemical shift position contains the CSA information of two neighboring spins indicated by the DQ chemical shift. If these two spins have different CS tensors, both tensors can be extracted by numerical fitting. We believe that this robust and elegant single-channel proton-based 3D experiment provides useful atomistic-level structural and dynamical

  2. MAS NMR of HIV-1 protein assemblies

    Science.gov (United States)

    Suiter, Christopher L.; Quinn, Caitlin M.; Lu, Manman; Hou, Guangjin; Zhang, Huilan; Polenova, Tatyana

    2015-04-01

    The negative global impact of the AIDS pandemic is well known. In this perspective article, the utility of magic angle spinning (MAS) NMR spectroscopy to answer pressing questions related to the structure and dynamics of HIV-1 protein assemblies is examined. In recent years, MAS NMR has undergone major technological developments enabling studies of large viral assemblies. We discuss some of these evolving methods and technologies and provide a perspective on the current state of MAS NMR as applied to the investigations into structure and dynamics of HIV-1 assemblies of CA capsid protein and of Gag maturation intermediates.

  3. Quartz Crystal Temperature Sensor for MAS NMR

    Science.gov (United States)

    Simon, Gerald

    1997-10-01

    Quartz crystal temperature sensors (QCTS) were tested for the first time as wireless thermometers in NMR MAS rotors utilizing the NMR RF technique itself for exiting and receiving electro-mechanical quartz resonances. This new tool in MAS NMR has a high sensitivity, linearity, and precision. When compared to the frequently used calibration of the variable temperature in the NMR system by a solid state NMR chemical shift thermometer (CST), such as lead nitrate, QCTS shows a number of advantages. It is an inert thermometer in close contact with solid samples operating parallel to the NMR experiment. QCTS can be manufactured for any frequency to be near a NMR frequency of interest (typically 1 to 2 MHz below or above). Due to the strong response of the crystal, signal detection is possible without changing the tuning of the MAS probe. The NMR signal is not influenced due to the relative sharp crystal resonance, restricted excitation by finite pulses, high probeQvalues, and commonly used audio filters. The quadratic dependence of the temperature increase on spinning speed is the same for the QCTS and for the CST lead nitrate and is discussed in terms of frictional heat in accordance with the literature about lead nitrate and with the results of a simple rotor speed jump experiment with differently radial located lead nitrate in the rotor.

  4. A software framework for analysing solid-state MAS NMR data

    International Nuclear Information System (INIS)

    Stevens, Tim J.; Fogh, Rasmus H.; Boucher, Wayne; Higman, Victoria A.; Eisenmenger, Frank; Bardiaux, Benjamin; Rossum, Barth-Jan van; Oschkinat, Hartmut; Laue, Ernest D.

    2011-01-01

    Solid-state magic-angle-spinning (MAS) NMR of proteins has undergone many rapid methodological developments in recent years, enabling detailed studies of protein structure, function and dynamics. Software development, however, has not kept pace with these advances and data analysis is mostly performed using tools developed for solution NMR which do not directly address solid-state specific issues. Here we present additions to the CcpNmr Analysis software package which enable easier identification of spinning side bands, straightforward analysis of double quantum spectra, automatic consideration of non-uniform labelling schemes, as well as extension of other existing features to the needs of solid-state MAS data. To underpin this, we have updated and extended the CCPN data model and experiment descriptions to include transfer types and nomenclature appropriate for solid-state NMR experiments, as well as a set of experiment prototypes covering the experiments commonly employed by solid-sate MAS protein NMR spectroscopists. This work not only improves solid-state MAS NMR data analysis but provides a platform for anyone who uses the CCPN data model for programming, data transfer, or data archival involving solid-state MAS NMR data.

  5. Lightweight hydrogen-storage material Mg0.65Sc0.35D2 studied with 2H and 2H–{45Sc} MAS NMR exchange spectroscopy

    NARCIS (Netherlands)

    Srinivasan, S.; Magusin, P.C.M.M.

    2011-01-01

    Using double-quantum 2H MAS NMR with 45Sc recoupling and Bloch–Siegert compensated 2H–{45Sc} TRAPDOR we have identified the overlapping NMR signals of deuterium with and without scandium neighbors in Mg0.65Sc0.35D2, a candidate lightweight material for hydrogen storage. At room temperature we also

  6. 31P Solid-state MAS NMR spectra

    International Nuclear Information System (INIS)

    Grobet, P.J.; Geerts, H.; Martens, J.A.; Jacobs, P.A.

    1989-01-01

    The structures of the silicoaluminiophosphates MCM-1 and MCM9 were characterized by 27 Al and 31 P MAS NMR. The structural identity of MCM-1 and its silicon-free homologue AlPO 4 -H 3 is demonstrated. The presence of a structural mixture in MCM-9 is confirmed. 31 P MAS NMR spectra of MCM-9 could be interpreted as a superposition of spectra of VPI-5, AlPO 4 -H 3 and SAPO-11 phases. (author). 12 refs.; 3 figs.; 1 tab

  7. A General Protocol for Temperature Calibration of MAS NMR Probes at Arbitrary Spinning Speeds

    Science.gov (United States)

    Guan, Xudong; Stark, Ruth E.

    2010-01-01

    A protocol using 207Pb NMR of solid lead nitrate was developed to determine the temperature of magic-angle spinning (MAS) NMR probes over a range of nominal set temperatures and spinning speeds. Using BioMAS and fastMAS probes with typical sample spinning rates of 8 and 35 kHz, respectively, empirical equations were devised to predict the respective sample temperatures. These procedures provide a straightforward recipe for temperature calibration of any MAS probe. PMID:21036557

  8. Glycerin-Induced Conformational Changes in Bombyx mori Silk Fibroin Film Monitored by (13)C CP/MAS NMR and ¹H DQMAS NMR.

    Science.gov (United States)

    Asakura, Tetsuo; Endo, Masanori; Hirayama, Misaki; Arai, Hiroki; Aoki, Akihiro; Tasei, Yugo

    2016-09-09

    In order to improve the stiff and brittle characteristics of pure Bombyx mori (B. mori) silk fibroin (SF) film in the dry state, glycerin (Glyc) has been used as a plasticizer. However, there have been very limited studies on the structural characterization of the Glyc-blended SF film. In this study, (13)C Cross Polarization/Magic Angle Spinning nuclear magnetic resonance (CP/MAS NMR) was used to monitor the conformational changes in the films by changing the Glyc concentration. The presence of only 5 wt % Glyc in the film induced a significant conformational change in SF where Silk I* (repeated type II β-turn and no α-helix) newly appeared. Upon further increase in Glyc concentration, the percentage of Silk I* increased linearly up to 9 wt % Glyc and then tended to be almost constant (30%). This value (30%) was the same as the fraction of Ala residue within the Silk I* form out of all Ala residues of SF present in B. mori mature silkworm. The ¹H DQMAS NMR spectra of Glyc-blended SF films confirmed the appearance of Silk I* in the Glyc-blended SF film. A structural model of Glyc-SF complex including the Silk I* form was proposed with the guidance of the Molecular Dynamics (MD) simulation using ¹H-¹H distance constraints obtained from the ¹H Double-Quantum Magic Angle Spinning (DQMAS) NMR spectra.

  9. Multinuclear MAS NMR studies on coked zeolites H-ZSM-5

    International Nuclear Information System (INIS)

    Ernst, H.; Freude, D.; Hunger, M.; Pfeifer, H.

    1991-01-01

    During the cracking process carbonaceous materials are deposited on the outer or inner surface of the catalyst. These deposits are in many cases the main cause of catalyst deactivation. Magic angle spinning (MAS) NMR investigations and catalytic n-hexane cracking were carried out on H-ZSM-5 zeolites after a mild hydrothermal de-alumination. By 13 C CP MAS NMR it could be shown that the enhanced catalytic activity does not enhance the coke formation and that the chemical nature of these deposits is essentially aromatic. From 1 H MAS NMR studies performed on shallow-bed activated sealed samples and 27 Al and 29 Si MAS NMR on rehydrated samples it follows that for high coke concentrations the catalyst deactivation is caused mainly by blocking of Broensted acid sites. (author). 27 refs.; 3 figs.; 2 tabs

  10. Advances in 27Al MAS NMR studies of geopolymers

    Czech Academy of Sciences Publication Activity Database

    Brus, Jiří; Abbrent, Sabina; Kobera, Libor; Urbanová, Martina; Cuba, P.

    2016-01-01

    Roč. 88, č. 2016 (2016), s. 79-147 ISSN 0066-4103 R&D Projects: GA ČR(CZ) GA13-24155S; GA MŠk(CZ) LO1507 Institutional support: RVO:61389013 Keywords : geopolymers * aluminosilicates * solid-state NMR Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.600, year: 2016

  11. Measuring proton shift tensors with ultrafast MAS NMR.

    Science.gov (United States)

    Miah, Habeeba K; Bennett, David A; Iuga, Dinu; Titman, Jeremy J

    2013-10-01

    A new proton anisotropic-isotropic shift correlation experiment is described which operates with ultrafast MAS, resulting in good resolution of isotropic proton shifts in the detection dimension. The new experiment makes use of a recoupling sequence designed using symmetry principles which reintroduces the proton chemical shift anisotropy in the indirect dimension. The experiment has been used to measure the proton shift tensor parameters for the OH hydrogen-bonded protons in tyrosine·HCl and citric acid at Larmor frequencies of up to 850 MHz. Copyright © 2013 Elsevier Inc. All rights reserved.

  12. Radiofrequency fields in MAS solid state NMR probes

    Science.gov (United States)

    Tošner, Zdeněk; Purea, Armin; Struppe, Jochem O.; Wegner, Sebastian; Engelke, Frank; Glaser, Steffen J.; Reif, Bernd

    2017-11-01

    We present a detailed analysis of the radiofrequency (RF) field over full volume of a rotor that is generated in a solenoid coil. On top of the usually considered static distribution of amplitudes along the coil axis we describe dynamic radial RF inhomogeneities induced by sample rotation. During magic angle spinning (MAS), the mechanical rotation of the sample about the magic angle, a spin packet travels through areas of different RF fields and experiences periodical modulations of both the RF amplitude and the phase. These modulations become particularly severe at the end regions of the coil where the relative RF amplitude varies up to ±25% and the RF phase changes within ±30°. Using extensive numerical simulations we demonstrate effects of RF inhomogeneity on pulse calibration and for the ramped CP experiment performed at a wide range of MAS rates. In addition, we review various methods to map RF fields using a B0 gradient along the sample (rotor axis) for imaging purposes. Under such a gradient, a nutation experiment provides directly the RF amplitude distribution, a cross polarization experiment images the correlation of the RF fields on the two channels according to the Hartmann-Hahn matching condition, while a spin-lock experiment allows to calibrate the RF amplitude employing the rotary resonance recoupling condition. Knowledge of the RF field distribution in a coil provides key to understand its effects on performance of a pulse sequence at the spectrometer and enables to set robustness requirements in the experimental design.

  13. {sup 1}H HR-MAS NMR and S180 cells: metabolite assignment and evaluation of pulse sequence

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Aline L. de; Martinelli, Bruno César B.; Lião, Luciano M. [Universidade Federal de Goiás (UFG), Goiânia, GO (Brazil). Instituto de Química. Lab. de RMN; Pereira, Flávia C.; Silveira-Lacerda, Elisangela P. [Universidade Federal de Goiás (UFG), Goiânia, GO (Brazil). Instituto de Ciências Biológicas. Laboratório Genética Molecular e Citogenética; Alcantara, Glaucia B., E-mail: glaucia.alcantara@ufms.br [Universidade Federal de Mato Grosso do Sul (UFMS), Campo Grande, MS (Brazil). Inst. de Química

    2014-07-01

    High resolution magic angle spinning {sup 1}H nuclear magnetic resonance spectroscopy (HR-MAS NMR) is a useful technique for evaluation of intact cells and tissues. However, optimal NMR parameters are crucial in obtaining reliable results. To identify the key steps for the optimization of HR-MAS NMR parameters, we assessed different pulse sequences and NMR parameters using sarcoma 180 (S180) cells. A complete assignment of the metabolites of S180 is given to assist future studies. (author)

  14. 1H HR-MAS NMR and S180 cells: metabolite assignment and evaluation of pulse sequence

    International Nuclear Information System (INIS)

    Oliveira, Aline L. de; Martinelli, Bruno César B.; Lião, Luciano M.; Pereira, Flávia C.; Silveira-Lacerda, Elisangela P.; Alcantara, Glaucia B.

    2014-01-01

    High resolution magic angle spinning 1 H nuclear magnetic resonance spectroscopy (HR-MAS NMR) is a useful technique for evaluation of intact cells and tissues. However, optimal NMR parameters are crucial in obtaining reliable results. To identify the key steps for the optimization of HR-MAS NMR parameters, we assessed different pulse sequences and NMR parameters using sarcoma 180 (S180) cells. A complete assignment of the metabolites of S180 is given to assist future studies. (author)

  15. 29Si MAS NMR for the zeolite Y - gallium oxide system

    International Nuclear Information System (INIS)

    Sulikowski, B.; Derewinski, M.; Olejniczak, Z.; Segnowski, S.

    1994-01-01

    Wide-pore zeolites modified by gallium oxide has been prepared for catalytic use. Its physico-chemical and catalytic properties have been studied. The structure changes of the catalyst have been investigated by means of MAS NMR spectroscopy. Spectra of 29 Si has been described and discussed

  16. Deuterium and lithium-6 MAS NMR studies of manganese oxide electrode materials

    Science.gov (United States)

    Paik, Younkee

    Electrolytic manganese dioxide (EMD) is used world wide as the cathode materials in both lithium and alkaline primary (non-rechargeable) batteries. We have developed deuterium and lithium MAS NMR techniques to study EMD and related manganese oxides and hydroxides, where diffraction techniques are of limited value due to a highly defective nature of the structures. Deuterons in EMD, manganite, groutite, and deuterium-intercalated pyrolusite and ramsdellite were detected by NMR, for the first time, and their locations and motions in the structures were analyzed by applying variable temperature NMR techniques. Discharge mechanisms of EMD in alkaline (aqueous) electrolytes were studied, in conjunction with step potential electrochemical spectroscopic (SPECS) method, and five distinctive discharge processes were proposed. EMD is usually heat-treated at about 300--400°C to remove water to be used in lithium batteries. Details of the effects of heat-treatment, such as structural and compositional changes as a function of heat-treatment temperature, were studied by a combination of MAS NMR, XRD, and thermogravimetric analysis. Lithium local environments in heat-treated EMD (HEMD) that were discharged in lithium cells, were described in terms of related environments found in model compounds pyrolusite and ramsdellite where specific Li + sites were detected by MAS NMR and the hyperfine shift scale method of Grey et al. Acid-leaching of Li2MnO3 represents an approach for synthesizing new or modified manganese oxide electrode materials for lithium rechargeable batteries. Progressive removal of lithium from specific crystallographic sites, followed by a gradual change of the crystal structure, was monitored by a combination of NMR and XRD techniques.

  17. HR-MAS NMR allied to chemometric on Hancornia speciosa varieties differentiation

    Energy Technology Data Exchange (ETDEWEB)

    Flores, Igor S. [Instituto Federal de Goiás (IFG), Luziânia, GO (Brazil); Silva, Andressa K.; Chaves, Lazaro J.; Collevatti, Rosane G.; Lião, Luciano M., E-mail: lucianoliao@ufg.br [Universidade Federal de Goiás (UFG), Goiânia, GO (Brazil); Furquim, Leonnardo C. [Faculdade Objetivo, GO (Brazil); Castro, Carlos F.S. [Instituto Federal de Educação, Ciência e Tecnologia Goiano (IFGoiano), GO (Brazil)

    2018-05-01

    This work describes the potential of chemometric analyses applied to {sup 1}H high-resolution magic angle spinning nuclear magnetic resonance ({sup 1}H HR-MAS NMR) data for the chemotaxonomic investigation of Hancornia speciosa (Apocynaceae) varieties. This plant, popularly known as mangaba, has a complex morphological differentiation and thus chemical analyses can be used for their taxonomic classification. In comparison to traditional techniques, {sup 1}H HR-MAS NMR allied with chemometrics provided a simple and low cost method for chemotaxonomy. Leaves of four varieties of H. speciosa from a common garden experiment was studied and demonstrated that H. speciosa var. speciosa differs from others due to its specific metabolic profile, and var. pubescens was discriminated based on its high phenolic compound content. The distinction between the latter variety and gardineri is important once it allows for the selection of samples with greater commercial value, once they produce the largest and heaviest fruits. (author)

  18. Improved background suppression in 1H MAS NMR using composite pulses

    Science.gov (United States)

    Odedra, Smita; Wimperis, Stephen

    2012-08-01

    A well known feature of 1H MAS NMR spectroscopy, particularly of solids where the concentration of 1H nuclei is low, is the presence in the spectrum of a significant broad "background" signal arising from 1H nuclei that are outside the MAS rotor and radiofrequency coil, probably located on the surfaces of the static components of the probehead. A popular method of suppressing this unwanted signal is the "depth pulse" method, consisting of a 90° pulse followed by one or two 180° pulses that are phase cycled according to the "Exorcycle" scheme, which removes signal associated with imperfect 180° pulses. Consequently, only spins in the centre of the radiofrequency coil contribute to the 1H MAS spectrum, while those experiencing a low B1 field outside the coil are suppressed. Although very effective at removing background signal from the spectrum, one drawback with this approach is that significant loss of the desired signal from the sample also occurs. Here we investigate the 1H background suppression problem and, in particular, the use of novel antisymmetric passband composite pulses to replace the simple pulses in a depth pulse experiment. We show that it is possible to improve the intensity of the 1H signals of interest while still maintaining effective background suppression. We expect that these results will be relevant to 1H MAS NMR studies of, for example, nominally perdeuterated biological samples or nominally anhydrous inorganic materials.

  19. Improved background suppression in ¹H MAS NMR using composite pulses.

    Science.gov (United States)

    Odedra, Smita; Wimperis, Stephen

    2012-08-01

    A well known feature of ¹H MAS NMR spectroscopy, particularly of solids where the concentration of ¹H nuclei is low, is the presence in the spectrum of a significant broad "background" signal arising from ¹H nuclei that are outside the MAS rotor and radiofrequency coil, probably located on the surfaces of the static components of the probehead. A popular method of suppressing this unwanted signal is the "depth pulse" method, consisting of a 90° pulse followed by one or two 180° pulses that are phase cycled according to the "Exorcycle" scheme, which removes signal associated with imperfect 180° pulses. Consequently, only spins in the centre of the radiofrequency coil contribute to the ¹H MAS spectrum, while those experiencing a low B₁ field outside the coil are suppressed. Although very effective at removing background signal from the spectrum, one drawback with this approach is that significant loss of the desired signal from the sample also occurs. Here we investigate the ¹H background suppression problem and, in particular, the use of novel antisymmetric passband composite pulses to replace the simple pulses in a depth pulse experiment. We show that it is possible to improve the intensity of the ¹H signals of interest while still maintaining effective background suppression. We expect that these results will be relevant to ¹H MAS NMR studies of, for example, nominally perdeuterated biological samples or nominally anhydrous inorganic materials. Copyright © 2012 Elsevier Inc. All rights reserved.

  20. In situ high temperature MAS NMR study of the mechanisms of catalysis. Ethane aromatization on Zn-modified zeolite BEA.

    Science.gov (United States)

    Arzumanov, Sergei S; Gabrienko, Anton A; Freude, Dieter; Stepanov, Alexander G

    2009-04-01

    Ethane conversion into aromatic hydrocarbons over Zn-modified zeolite BEA has been analyzed by high-temperature MAS NMR spectroscopy. Information about intermediates (Zn-ethyl species) and reaction products (mainly toluene and methane), which were formed under the conditions of a batch reactor, was obtained by (13)C MAS NMR. Kinetics of the reaction, which was monitored by (1)H MAS NMR in situ at the temperature of 573K, provided information about the reaction mechanism. Simulation of the experimental kinetics within the frames of the possible kinetic schemes of the reaction demonstrates that a large amount of methane evolved under ethane aromatization arises from the stage of direct ethane hydrogenolysis.

  1. Residue specific hydration of primary cell wall potato pectin identified by solid-state 13C single-pulse MAS and CP/MAS NMR spectroscopy

    DEFF Research Database (Denmark)

    Larsen, Flemming Hofmann; Chrestensen, Inge Byg; Damager, Iben

    2011-01-01

    Hydration of rhamnogalacturonan-I (RG-I) derived from potato cell wall was analyzed by 13C single-pulse (SP) magic-angle-spinning (MAS) and 13C cross-polarization (CP) MAS nuclear magnetic resonance (NMR) and supported by 2H SP/MAS NMR experiments. The study shows that the arabinan side chains...... hydrate more readily than the galactan side chains and suggests that the overall hydration properties can be controlled by modifying the ratio of these side chains. Enzymatic modification of native (NA) RG-I provided samples with reduced content of arabinan (sample DA), galactan (sample DG), or both side...... chains (sample DB). Results of these samples suggested that hydration properties were determined by the length and character of the side chains. NA and DA exhibited similar hydration characteristics, whereas DG and DB were difficult to hydrate because of the less hydrophilic properties of the rhamnose...

  2. Variable temperature 127I MAS NMR of β-AgI

    International Nuclear Information System (INIS)

    Wagner, G.W.

    1991-01-01

    Variable temperature 127 I MAS NMR of β-AgI powder, measured from 123 to 413 K is sensitive to Ag + diffusion through the iodine lattice. In low temperature spectra, the iodine ions appear to be in nearly static environments in agreement with the low temperature crystal structure. However, at higher temperatures, substantial broadening of the central transition linewidth is consistent with the presence of two types of Ag + diffusion with activation energies of 0.17 and 0.0080 eV. (author). 15 refs.; 5 figs.; 1 tab

  3. Assessing Heterogeneity of Osteolytic Lesions in Multiple Myeloma by 1H HR-MAS NMR Metabolomics

    Directory of Open Access Journals (Sweden)

    Laurette Tavel

    2016-10-01

    Full Text Available Multiple myeloma (MM is a malignancy of plasma cells characterized by multifocal osteolytic bone lesions. Macroscopic and genetic heterogeneity has been documented within MM lesions. Understanding the bases of such heterogeneity may unveil relevant features of MM pathobiology. To this aim, we deployed unbiased 1H high-resolution magic-angle spinning (HR-MAS nuclear magnetic resonance (NMR metabolomics to analyze multiple biopsy specimens of osteolytic lesions from one case of pathological fracture caused by MM. Multivariate analyses on normalized metabolite peak integrals allowed clusterization of samples in accordance with a posteriori histological findings. We investigated the relationship between morphological and NMR features by merging morphological data and metabolite profiling into a single correlation matrix. Data-merging addressed tissue heterogeneity, and greatly facilitated the mapping of lesions and nearby healthy tissues. Our proof-of-principle study reveals integrated metabolomics and histomorphology as a promising approach for the targeted study of osteolytic lesions.

  4. Conformational analysis of capsaicin using 13C, 15N MAS NMR, GIAO DFT and GA calculations

    Science.gov (United States)

    Siudem, Paweł; Paradowska, Katarzyna; Bukowicki, Jarosław

    2017-10-01

    Capsaicin produced by plants from genus Capsicum exerts multiple pharmacological effects and has found applications in food and pharmaceutical industry. The alkaloid was studied by a combined approach: solid-state NMR, GA conformational search and GIAO DFT methods. The 13C CPMAS NMR spectra were recorded using variable contact time and dipolar dephasing experiments. The results of cross-polarization (CP) kinetics, such as TCP values and long T1ρH (100-200 ms), indicated that the capsaicin molecule is fairly mobile, especially at the end of the aliphatic chain. The15N MAS NMR spectrum showed one narrow signal at -255 ppm. Genetic algorithm (GA) search with multi modal optimization was used to find low-energy conformations of capsaicin. Theoretical GIAO DFT calculations were performed using different basis sets to characterize five selected conformations. 13C CPMAS NMR was used as a validation method and the experimental chemical shifts were compared with those calculated for selected stable conformers. Conformational analysis suggests that the side chain can be bent or extended. A comparison of the experimental and the calculated chemical shifts indicates that solid capsaicin does not have the same structure as those established by PWXRD.

  5. Lipid bilayer-bound conformation of an integral membrane beta barrel protein by multidimensional MAS NMR

    International Nuclear Information System (INIS)

    Eddy, Matthew T.; Su, Yongchao; Silvers, Robert; Andreas, Loren; Clark, Lindsay; Wagner, Gerhard; Pintacuda, Guido; Emsley, Lyndon; Griffin, Robert G.

    2015-01-01

    The human voltage dependent anion channel 1 (VDAC) is a 32 kDa β-barrel integral membrane protein that controls the transport of ions across the outer mitochondrial membrane. Despite the determination of VDAC solution and diffraction structures, a structural basis for the mechanism of its function is not yet fully understood. Biophysical studies suggest VDAC requires a lipid bilayer to achieve full function, motivating the need for atomic resolution structural information of VDAC in a membrane environment. Here we report an essential step toward that goal: extensive assignments of backbone and side chain resonances for VDAC in DMPC lipid bilayers via magic angle spinning nuclear magnetic resonance (MAS NMR). VDAC reconstituted into DMPC lipid bilayers spontaneously forms two-dimensional lipid crystals, showing remarkable spectral resolution (0.5–0.3 ppm for 13 C line widths and <0.5 ppm 15 N line widths at 750 MHz). In addition to the benefits of working in a lipid bilayer, several distinct advantages are observed with the lipid crystalline preparation. First, the strong signals and sharp line widths facilitated extensive NMR resonance assignments for an integral membrane β-barrel protein in lipid bilayers by MAS NMR. Second, a large number of residues in loop regions were readily observed and assigned, which can be challenging in detergent-solubilized membrane proteins where loop regions are often not detected due to line broadening from conformational exchange. Third, complete backbone and side chain chemical shift assignments could be obtained for the first 25 residues, which comprise the functionally important N-terminus. The reported assignments allow us to compare predicted torsion angles for VDAC prepared in DMPC 2D lipid crystals, DMPC liposomes, and LDAO-solubilized samples to address the possible effects of the membrane mimetic environment on the conformation of the protein. Concluding, we discuss the strengths and weaknesses of the reported

  6. Exploring high-resolution magic angle spinning (HR-MAS) NMR spectroscopy for metabonomic analysis of apples.

    Science.gov (United States)

    Vermathen, Martina; Marzorati, Mattia; Vermathen, Peter

    2012-01-01

    Classical liquid-state high-resolution (HR) NMR spectroscopy has proved a powerful tool in the metabonomic analysis of liquid food samples like fruit juices. In this paper the application of (1)H high-resolution magic angle spinning (HR-MAS) NMR spectroscopy to apple tissue is presented probing its potential for metabonomic studies. The (1)H HR-MAS NMR spectra are discussed in terms of the chemical composition of apple tissue and compared to liquid-state NMR spectra of apple juice. Differences indicate that specific metabolic changes are induced by juice preparation. The feasibility of HR-MAS NMR-based multivariate analysis is demonstrated by a study distinguishing three different apple cultivars by principal component analysis (PCA). Preliminary results are shown from subsequent studies comparing three different cultivation methods by means of PCA and partial least squares discriminant analysis (PLS-DA) of the HR-MAS NMR data. The compounds responsible for discriminating organically grown apples are discussed. Finally, an outlook of our ongoing work is given including a longitudinal study on apples.

  7. 1H CSA parameters by ultrafast MAS NMR: Measurement and applications to structure refinement.

    Science.gov (United States)

    Miah, Habeeba K; Cresswell, Rosalie; Iuga, Dinu; Titman, Jeremy J

    2017-10-01

    A 1 H anisotropic-isotropic chemical shift correlation experiment which employs symmetry-based recoupling sequences to reintroduce the chemical shift anisotropy in ν 1 and ultrafast MAS to resolve 1 H sites in ν 2 is described. This experiment is used to measure 1 H shift parameters for L-ascorbic acid, a compound with a relatively complex hydrogen-bonding network in the solid. The 1 H CSAs of hydrogen-bonded sites with resolved isotropic shifts can be extracted directly from the recoupled lineshapes. In combination with DFT calculations, hydrogen positions in crystal structures obtained from X-ray and neutron diffraction are refined by comparison with simulations of the full two-dimensional NMR spectrum. The improved resolution afforded by the second dimension allows even unresolved hydrogen-bonded sites 1 H to be assigned and their shift parameters to be obtained. Copyright © 2017 Elsevier Inc. All rights reserved.

  8. Relation Between Acid and Catalytic Properties of Chlorinated Gamma-Alumina. a 31p Mas Nmr and Ftir Investigation

    Directory of Open Access Journals (Sweden)

    Guillaume D.

    1999-07-01

    Full Text Available In this paper, we have studied the effect of chlorine on the surface properties of gamma-alumina, especially on their acid properties. The use of FTIR spectroscopy and 31P MAS NMR of adsorbed trimethylphosphine allows to propose a chlorination mechanism. To correlate the surface properties of these chlorinated gamma-alumina with their catalytic properties, we have used a model reaction, the cracking of n-heptane under reforming conditions. The analysis of the correlation between acid properties determined by 31P MAS NMR and the catalytic results (in terms of activities and selectivities allows to identify which sites are involved in the cracking reaction.

  9. Characterization of solid polymer dispersions of active pharmaceutical ingredients by 19F MAS NMR and factor analysis

    Czech Academy of Sciences Publication Activity Database

    Urbanová, Martina; Brus, Jiří; Šeděnková, Ivana; Policianová, Olivia; Kobera, Libor

    2013-01-01

    Roč. 100, 1 January (2013), s. 59-66 ISSN 1386-1425 R&D Projects: GA ČR GPP106/11/P426; GA MŠk 2B08021 Institutional research plan: CEZ:AV0Z40500505 Institutional support: RVO:61389013 Keywords : solid-state NMR * factor analysis * 19F MAS NMR Subject RIV: FR - Pharmacology ; Medidal Chemistry Impact factor: 2.129, year: 2013

  10. A preliminary study of the relation between adsorption and CP-MAS-NMR characteristics of fused silica model substrates

    NARCIS (Netherlands)

    Scholten, A.B.; Janssen, J.G.M.; Haan, de J.W.; Cramers, C.A.M.G.; Sandra, P.J.F.; Devos, G.; Sandra, P.

    1993-01-01

    The fumed silica model substrate Aerosil was trimethylsilylated to different extents and studied by the combination of IGC and 29Si CP-MAS-NMR. Dihydroxydisiloxane groups were shown to be chemically more reactive than monohydroxytrisiloxane groups. Chromatographic experiments showed that these

  11. Improved quantification of alite and belite in anhydrous Portland cements by 29Si MAS NMR: Effects of paramagnetic ions

    DEFF Research Database (Denmark)

    Poulsen, Søren Lundsted; Kocaba, Vanessa; Le Saoût, Gwenn

    2009-01-01

    The applicability, reliability, and repeatability of 29Si MAS NMR for determination of the quantities of alite (Ca3SiO5) and belite (Ca2SiO4) in anhydrous Portland cement was investigated in detail for 11 commercial Portland cements and the results compared with phase quantifications based...

  12. New perspectives of 19F MAS NMR in the characterization of amorphous forms of atorvastatin in dosage formulations

    Czech Academy of Sciences Publication Activity Database

    Brus, Jiří; Urbanová, Martina; Šeděnková, Ivana; Brusová, H.

    2011-01-01

    Roč. 409, 1/2 (2011), s. 62-74 ISSN 0378-5173 R&D Projects: GA MŠk 2B08021 Institutional research plan: CEZ:AV0Z40500505 Keywords : 19F MAS NMR * factor analysis * polymorphism Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 3.350, year: 2011

  13. Gamma-radiation induced cross-links in ethylene-propylene rubber studied by CP-MAS NMR

    International Nuclear Information System (INIS)

    Sohma, J.; Shiotani, M.; Murakami, S.

    1983-01-01

    A new technique of 13 C-NMR, the CP-MAS method, was applied to study a chemistry of cross-links induced by #betta#-irradiation of ethylene-propylene rubber. The chemical species of cross-linking points were specified with their relative concentrations by the analysis of the CP-MAS spectra obtained before and after the irradiation. It was found that the short branches were also formed by the irradiation. A comparison was made between the cross-links detected by the CP-MAS method and those obtained by the Charlesby-Pinner analysis of the gelation caused by the #betta#-irradiation. The conventional 13 C-NMR of the cross-linked and swollen EPR provided us an information on the sol parts of the sample but little information on the cross-links in the gel parts. (author)

  14. Characterization of coal structure by CP/MAS carbon-13 NMR spectrometry

    International Nuclear Information System (INIS)

    Yoshida, T.; Maekawa, Y.

    1987-01-01

    Cross-polarization (CP)/magic angle spinning (MAS) carbon-13 nuclear magnetic resonance (n.m.r.) spectrometry has been applied to the analysis of the whole structures of different ranks of coal. Three basic structural parameters, namely carbon aromaticity fa, new carbon aromaticity fa', and atomic H/C ratio for the hypothetical unsubstituted aromatic nuclei Haru/Car, were derived from the combined data of ultimate analysis, the distributions of carbon and oxygen functional groups obtained from the spectrum and the distribution of four types of methylene carbon groups in coal. Both fa and fa' values generally increased with coal rank and ranged from 0.51 to 0.71 and from 0.62 to 0.76, respectively. Haru/Car value tended to decrease with coal rank although the value was greatly affected by the types of hydroaromatic methylene carbons to aromatic rings. The values indicated that lower-rank coals consisted mainly of 1-3 aromatic rings, and higher-rank coals, 3-5 aromatic rings. 24 refs.; 5 figs.; 4 tabs

  15. Molybdenum modified phosphate glasses studied by 31P MAS NMR and Raman spectroscopy.

    Science.gov (United States)

    Szumera, Magdalena

    2015-02-25

    Glasses have been synthesized in the system P2O5-SiO2-K2O-MgO-CaO modified by addition of MoO3. Glasses were prepared by conventional fusion method from 40 g batches. The influence of Mo-cations on the analysed glass structure was investigated by means of Raman and (31)P MAS-NMR techniques. It has been found that molybdate units can form Mo[MoO4/MoO6]-O-P and/or Mo[MoO4/MoO6]-O-Si bonds with non-bridging oxygens atoms of Q2 methaphosphate units, resulting in the transformation of chain methaphosphate structure into pyrophosphate and finally into orthophosphate structure. It has been also found that increasing amount of MoO3 in the structure of investigated glasses causes their gradual depolymerization and molybdenum ions in the analysed glass matrix act as modifying cations. Copyright © 2014 Elsevier B.V. All rights reserved.

  16. Characterizing crystal disorder of trospium chloride: a comprehensive,(13) C CP/MAS NMR, DSC, FTIR, and XRPD study.

    Science.gov (United States)

    Urbanova, Martina; Sturcova, Adriana; Brus, Jiri; Benes, Hynek; Skorepova, Eliska; Kratochvil, Bohumil; Cejka, Jan; Sedenkova, Ivana; Kobera, Libor; Policianova, Olivia; Sturc, Antonin

    2013-04-01

    Analysis of C cross-polarization magic angle spinning (CP/MAS) nuclear magnetic resonance (NMR), differential scanning calorimetry (DSC), Fourier transform infrared (FTIR), and X-ray powder diffraction data of trospium chloride (TCl) products crystallized from different mixtures of water-ethanol [φ(EtOH) = 0.5-1.0] at various temperatures (0°C, 20°C) and initial concentrations (saturated solution, 30%-50% excess of solvent) revealed extensive structural variability of TCl. Although (13) C CP/MAS NMR spectra indicated broad variety of structural phases arising from molecular disorder, temperature-modulated DSC identified presence of two distinct components in the products. FTIR spectra revealed alterations in the hydrogen bonding network (ionic hydrogen bond formation), whereas the X-ray diffraction reflected unchanged unit cell parameters. These results were explained by a two-component character of TCl products in which a dominant polymorphic form is accompanied by partly separated nanocrystalline domains of a secondary phase that does not provide clear Bragg reflections. These phases slightly differ in the degree of molecular disorder, in the quality of crystal lattice and hydrogen bonding network. It is also demonstrated that, for the quality control of such complex products, (13) C CP/MAS NMR spectroscopy combined with factor analysis (FA) can satisfactorily be used for categorizing the individual samples: FA of (13) C CP/MAS NMR spectra found clear relationships between the extent of molecular disorder and crystallization conditions. © 2013 Wiley Periodicals, Inc. and the American Pharmacists Association J Pharm Sci 102:1235-1248, 2013. Copyright © 2013 Wiley Periodicals, Inc.

  17. 1 H MAS NMR study of structure of hybrid siloxane-based networks and the interaction with quartz filler

    Czech Academy of Sciences Publication Activity Database

    Brus, Jiří; Škrdlantová, M.

    2001-01-01

    Roč. 281, 1-3 (2001), s. 61-71 ISSN 0022-3093 R&D Projects: GA ČR GA203/98/P290; GA AV ČR KSK2050602 Institutional research plan: CEZ:AV0Z4050913 Keywords : hybrid siloxane networks * 1 H MAS NMR spectroscopy * hydrogen bonds Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.363, year: 2001

  18. HR-MAS NMR for rapid identification of illicit substances in tablets and Blotter papers seized by Police Department

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Luciano F.; Vieira, Tarcísio S.; Lião, Luciano M., E-mail: lucianoliao@ufg.br [Universidade Federal de Goiás (UFG), Goiânia, GO (Brazil). Instituto de Química; Alcantara, Glaucia B. [Universidade Federal de Mato Grosso do Sul (UFMS), Campo Grande, MS (Brazil). Instituto de Química

    2016-07-01

    Illicit substances found in blotter papers and tablets seized by police are traditionally identified and characterized from extracts of these materials. However, the procedures involved in extraction stages can result in artifacts and even contamination of the samples to be analyzed. On the other hand, high-resolution magic angle spinning nuclear magnetic resonance (HR-MAS NMR) is a technique that requires no pretreatment steps, enabling direct analysis of the material, including the analysis of new illegal synthetic psychoactive substances. This study presents and discusses applications of the HR-MAS NMR in the analysis of tablets and blotter papers seized. Additional analysis in solution of the extracts of these materials was performed to compare the obtained spectral resolution signals. The results demonstrated that the HR-MAS NMR allowed the rapid identification of 3,4-methylenedioxy-N-methylcathinone (methylone), 4-methylmethcathinone (mephedrone), 2,5-dimethoxy-4-bromoamphetamine (DOB) and 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2- methoxyphenyl)methyl]ethanamine (25B-NBOMe) in samples of tablets and blotter papers seized in Goiás State, Brazil. (author)

  19. HR-MAS NMR for rapid identification of illicit substances in tablets and Blotter papers seized by Police Department

    International Nuclear Information System (INIS)

    Souza, Luciano F.; Vieira, Tarcísio S.; Lião, Luciano M.; Alcantara, Glaucia B.

    2016-01-01

    Illicit substances found in blotter papers and tablets seized by police are traditionally identified and characterized from extracts of these materials. However, the procedures involved in extraction stages can result in artifacts and even contamination of the samples to be analyzed. On the other hand, high-resolution magic angle spinning nuclear magnetic resonance (HR-MAS NMR) is a technique that requires no pretreatment steps, enabling direct analysis of the material, including the analysis of new illegal synthetic psychoactive substances. This study presents and discusses applications of the HR-MAS NMR in the analysis of tablets and blotter papers seized. Additional analysis in solution of the extracts of these materials was performed to compare the obtained spectral resolution signals. The results demonstrated that the HR-MAS NMR allowed the rapid identification of 3,4-methylenedioxy-N-methylcathinone (methylone), 4-methylmethcathinone (mephedrone), 2,5-dimethoxy-4-bromoamphetamine (DOB) and 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2- methoxyphenyl)methyl]ethanamine (25B-NBOMe) in samples of tablets and blotter papers seized in Goiás State, Brazil. (author)

  20. Investigating sorption on iron-oxyhydroxide soil minerals by solid-state NMR spectroscopy: a 6Li MAS NMR study of adsorption and absorption on goethite

    DEFF Research Database (Denmark)

    Nielsen, Ulla Gro; Paik, Younkee; Julmis, Keinia

    2005-01-01

    High-resolution 2H MAS NMR spectra can be obtained for nanocrystalline particles of goethite (alpha-FeOOH, particle size approximately 4-10 nm) at room temperature, facilitating NMR studies of sorption under environmentally relevant conditions. Li sorption was investigated as a function of pH, th...... on the goethite surface. Even larger Li hyperfine shifts (289 ppm) were observed for Li+-exchanged goethite, which contains lithium ions in the tunnels of the goethite structure, confirming the Li assignment of the 145 ppm Li resonance to the surface sites. Udgivelsesdato: 2005-Oct-6...

  1. 27Al MAS NMR spectroscopic identification of reaction intermediates in the carbothermal reduction and nitridation of alumina

    International Nuclear Information System (INIS)

    Jung, Woo-Sik; Chae, Seen-Ae

    2010-01-01

    The reaction intermediates in the carbothermal reduction and nitridation (CRN) reaction of γ-Al 2 O 3 were identified by 27 Al magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy. This identification ruled out the possibility of a reaction mechanism involving the gaseous reaction intermediates. In the CRN reaction of γ-Al 2 O 3 , AlO 4 units were converted to AlN stepwise via AlN x O 4-x (x = 1, 2, 3) intermediates, while AlO 6 units were more slowly converted to AlN than AlO 4 units and the NMR peaks of partially nitridated AlO 6 units were not detected. The NMR peak intensities of partially nitridated AlO 4 units became weaker with increasing reaction temperature.

  2. A new aluminium-hydrate species in hydrated Portland cements characterized by 27Al and 29Si MAS NMR spectroscopy

    International Nuclear Information System (INIS)

    Andersen, Morten Daugaard; Jakobsen, Hans J.; Skibsted, Jorgen

    2006-01-01

    Recent 27 Al MAS NMR studies of hydrated Portland cements and calcium-silicate-hydrate (C-S-H) phases have shown a resonance from Al in octahedral coordination, which cannot be assigned to the well-known aluminate species in hydrated Portland cements. This resonance, which exhibits the isotropic chemical shift δ iso = 5.0 ppm and the quadrupole product parameter P Q = 1.2 MHz, has been characterized in detail by 27 Al MAS and 27 Al{ 1 H} CP/MAS NMR for different hydrated white Portland cements and C-S-H phases. These experiments demonstrate that the resonance originates from an amorphous or disordered aluminate hydrate which contains Al(OH) 6 3- or O x Al(OH) 6-x (3+x)- units. The formation of the new aluminate hydrate is related to the formation of C-S-H at ambient temperatures, however, it decomposes by thermal treatment at temperatures of 70-90 o C. From the experiments in this work it is proposed that the new aluminate hydrate is either an amorphous/disordered aluminate hydroxide or a calcium aluminate hydrate, produced as a separate phase or as a nanostructured surface precipitate on the C-S-H phase. Finally, the possibilities of Al 3+ for Ca 2+ substitution in the principal layers and interlayers of the C-S-H structure are discussed

  3. Determination of the structural changes by Raman and {sup 13}C CP/MAS NMR spectroscopy on native corn starch with plasticizers

    Energy Technology Data Exchange (ETDEWEB)

    Cozar, O. [Academy of Romanian Scientists, Splaiul Independentei 54, 050094, Bucharest, Romania and National Institute of Research-Development for Machines and Installations Designed to Agriculture and Food Industry - INMA Bucureşti - Cluj-Napoca Branch (Romania); Filip, C.; Tripon, C. [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania); Cioica, N.; Coţa, C.; Nagy, E. M. [National Institute of Research-Development for Machines and Installations Designed to Agriculture and Food Industry - INMA Bucureşti - Cluj-Napoca Branch, RO-400458 Cluj-Napoca (Romania)

    2013-11-13

    The plasticizing - antiplasticizing effect of water and glycerol contents on native corn starch samples is investigated by FT-Raman and {sup 13}C CP/MAS NMR spectroscopy. The presence of both amorphous and crystalline structural phases was evidenced in pure native corn starch and also in the samples containing plasticizers. Among the crystalline starch structures, the A- and V- types were suggested by CP/MAS NMR spectra.

  4. 1H HR-MAS NMR Spectroscopy and the Metabolite Determination of Typical Foods in Mediterranean Diet

    Directory of Open Access Journals (Sweden)

    Carmelo Corsaro

    2015-01-01

    Full Text Available NMR spectroscopy has become an experimental technique widely used in food science. The experimental procedures that allow precise and quantitative analysis on different foods are relatively simple. For a better sensitivity and resolution, NMR spectroscopy is usually applied to liquid sample by means of extraction procedures that can be addressed to the observation of particular compounds. For the study of semisolid systems such as intact tissues, High-Resolution Magic Angle Spinning (HR-MAS has received great attention within the biomedical area and beyond. Metabolic profiling and metabolism changes can be investigated both in animal organs and in foods. In this work we present a proton HR-MAS NMR study on the typical vegetable foods of Mediterranean diet such as the Protected Geographical Indication (PGI cherry tomato of Pachino, the PGI Interdonato lemon of Messina, several Protected Designation of Origin (PDO extra virgin olive oils from Sicily, and the Traditional Italian Food Product (PAT red garlic of Nubia. We were able to identify and quantify the main metabolites within the studied systems that can be used for their characterization and authentication.

  5. 3D 14N/1H Double Quantum/1H Single Quantum Correlation Solid-State NMR for Probing Parallel and Anti-Parallel Beta-Sheet Arrangement of Oligo-Peptides at Natural Abundance.

    Science.gov (United States)

    Hong, You-Lee; Asakura, Tetsuo; Nishiyama, Yusuke

    2018-05-08

    β-sheet structure of oligo- and poly-peptides can be formed in anti-parallel (AP)- and parallel (P)-structure, which is the important feature to understand the structures. In principle, P- and AP-β-sheet structures can be identified by the presence (AP) and absence (P) of the interstrand 1HNH/1HNH correlations on a diagonal in 2D 1H double quantum (DQ)/1H single quantum (SQ) spectrum due to the different interstrand 1HNH/1HNH distances between these two arrangements. However, the 1HNH/1HNH peaks overlap to the 1HNH3+/1HNH3+ peaks, which always give cross peaks regardless of the β-sheet arrangement. The 1HNH3+/1HNH3+ peaks disturb the observation of the presence/absence of 1HNH/1HNH correlations and the assignment of 1HNH and 1HNH3+ is not always available. Here, 3D 14N/1H DQ/1H SQ correlation solid-state NMR experiments at fast magic angle spinning (70 kHz) are introduced to distinguish AP and P β-sheet structure. The 14N dimension allows the separate observation of 1HNH/1HNH peaks from 1HNH3+/1HNH3+ peaks with clear assignment of 1HNH and 1HNH3+. In addition, the high natural abundance of 1H and 14N enables 3D 14N/1H DQ/1H SQ experiments of oligo-alanines (Ala3-6) in four hours without any isotope labelling. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. 27Al Magic Angle Spinning–Nuclear Magnetic Resonance (MAS-NMR) Analyses Applied to Historical Mortars

    Czech Academy of Sciences Publication Activity Database

    Hanzlíček, Tomáš; Perná, Ivana; Brus, Jiří

    2013-01-01

    Roč. 7, č. 2 (2013), s. 153-164 ISSN 1558-3058 R&D Projects: GA AV ČR IAA300460702 Institutional research plan: CEZ:AV0Z30460519; CEZ:AV0Z40500505 Keywords : mortars * magic angle spinning –nuclear magnetic resonance (MAS-NMR) in solid state * alumina-silicates Subject RIV: DM - Solid Waste and Recycling Impact factor: 0.714, year: 2013 http://www.tandfonline.com/doi/abs/10.1080/15583058.2011.624253

  7. Chemical profile of beans cultivars (Phaseolus vulgaris) by 1H NMR - high resolution magic angle spinning (HR-MAS);Perfil quimico de cultivares de feijao (Phaseolus vulgaris) pela tecnica de high resolution magic angle spinning (HR-MAS)

    Energy Technology Data Exchange (ETDEWEB)

    Liao, Luciano Morais; Choze, Rafael; Cavalcante, Pedro Paulo Araujo; Santos, Suzana da Costa; Ferri, Pedro Henrique, E-mail: luciano@quimica.ufg.b [Universidade Federal de Goias (UFG), Goiania, GO (Brazil). Inst. de Quimica; Ferreira, Antonio Gilberto [Universidade Federal de Sao Carlos (UFScar), SP (Brazil). Dept. de Quimica

    2010-07-01

    The application of one-dimensional proton high-resolution magic angle spinning ({sup 1}H HR-MAS) NMR combined with a typical advantages of solid and liquid-state NMR techniques was used as input variables for the multivariate statistical analysis. In this paper, different cultivars of beans (Phaseolus vulgaris) developed and in development by EMBRAPA - Arroz e Feijao were analyzed by {sup 1}H HR-MAS, which have been demonstrated to be a valuable tool in its differentiation according chemical composition and avoid the manipulation of the samples as used in other techniques. (author)

  8. Microscopic structural analysis of fractured silk fibers from Bombyx mori and Samia cynthia ricini using 13C CP/MAS NMR with a 1 mm microcoil MAS NMR probehead

    KAUST Repository

    Yamauchi, Kazuo

    2010-07-01

    Conformational changes have been studied in silk fibers from the domestic silkworm Bombyx mori and a wild silkworm Samia cynthia ricini as a result of fractured by stretching. About 300 samples consisting of only the fractured regions of [1-13C]Ala or [1-13C]Gly labeled silk fibers were collected and observed by 13C CP/MAS NMR spectra. The total amount of these fractured fibers is only about 1 mg and therefore we used a home-built 1 mm microcoil MAS NMR probehead. A very small increase in the fraction of random coil was noted for the alanine regions of both silk fibroins and for the glycine region of B. mori silk fibroin. However, there is no difference in the spectra before and after fractured for the glycine region of S. c. ricini silk fibroin. Thus, the influence of fracture occurs exclusively at the Ala region for S. c. ricini. The relationship between sequence, fracture and structure is discussed. © 2010 Elsevier Inc. All rights reserved.

  9. Acceleration of natural-abundance solid-state MAS NMR measurements on bone by paramagnetic relaxation from gadolinium-DTPA

    Science.gov (United States)

    Mroue, Kamal H.; Zhang, Rongchun; Zhu, Peizhi; McNerny, Erin; Kohn, David H.; Morris, Michael D.; Ramamoorthy, Ayyalusamy

    2014-07-01

    Reducing the data collection time without affecting the signal intensity and spectral resolution is one of the major challenges for the widespread application of multidimensional nuclear magnetic resonance (NMR) spectroscopy, especially in experiments conducted on complex heterogeneous biological systems such as bone. In most of these experiments, the NMR data collection time is ultimately governed by the proton spin-lattice relaxation times (T1). For over two decades, gadolinium(III)-DTPA (Gd-DTPA, DTPA = Diethylene triamine pentaacetic acid) has been one of the most widely used contrast-enhancement agents in magnetic resonance imaging (MRI). In this study, we demonstrate that Gd-DTPA can also be effectively used to enhance the longitudinal relaxation rates of protons in solid-state NMR experiments conducted on bone without significant line-broadening and chemical-shift-perturbation side effects. Using bovine cortical bone samples incubated in different concentrations of Gd-DTPA complex, the 1H T1 values were calculated from data collected by 1H spin-inversion recovery method detected in natural-abundance 13C cross-polarization magic angle spinning (CPMAS) NMR experiments. Our results reveal that the 1H T1 values can be successfully reduced by a factor of 3.5 using as low as 10 mM Gd-DTPA without reducing the spectral resolution and thus enabling faster data acquisition of the 13C CPMAS spectra. These results obtained from 13C-detected CPMAS experiments were further confirmed using 1H-detected ultrafast MAS experiments on Gd-DTPA doped bone samples. This approach considerably improves the signal-to-noise ratio per unit time of NMR experiments applied to bone samples by reducing the experimental time required to acquire the same number of scans.

  10. 6Li MAS NMR Study of Lithium Insertion into Hydrothermally Prepared Li-Ti-O Spinel

    Czech Academy of Sciences Publication Activity Database

    Krtil, Petr; Dědeček, Jiří; Kostlánová, Tereza; Brus, Jiří

    2004-01-01

    Roč. 7, č. 7 (2004), A163-A166 ISSN 1099-0062 R&D Projects: GA ČR GA203/03/0823 Institutional research plan: CEZ:AV0Z4040901 Keywords : lithium insertion * spinel * NMR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.271, year: 2004

  11. Incorporation of phosphorus guest ions in the calcium silicate phases of Portland cement from 31P MAS NMR spectroscopy.

    Science.gov (United States)

    Poulsen, Søren L; Jakobsen, Hans J; Skibsted, Jørgen

    2010-06-21

    Portland cements may contain small quantities of phosphorus (typically below 0.5 wt % P(2)O(5)), originating from either the raw materials or alternative sources of fuel used to heat the cement kilns. This work reports the first (31)P MAS NMR study of anhydrous and hydrated Portland cements that focuses on the phase and site preferences of the (PO(4))(3-) guest ions in the main clinker phases and hydration products. The observed (31)P chemical shifts (10 to -2 ppm), the (31)P chemical shift anisotropy, and the resemblance of the lineshapes in the (31)P and (29)Si MAS NMR spectra strongly suggest that (PO(4))(3-) units are incorporated in the calcium silicate phases, alite (Ca(3)SiO(5)) and belite (Ca(2)SiO(4)), by substitution for (SiO(4))(4-) tetrahedra. This assignment is further supported by a determination of the spin-lattice relaxation times for (31)P in alite and belite, which exhibit the same ratio as observed for the corresponding (29)Si relaxation times. From simulations of the intensities, observed in inversion-recovery spectra for a white Portland cement, it is deduced that 1.3% and 2.1% of the Si sites in alite and belite, respectively, are replaced by phosphorus. Charge balance may potentially be achieved to some extent by a coupled substitution mechanism where Ca(2+) is replaced by Fe(3+) ions, which may account for the interaction of the (31)P spins with paramagnetic Fe(3+) ions as observed for the ordinary Portland cements. A minor fraction of phosphorus may also be present in the separate phase Ca(3)(PO(4))(2), as indicated by the observation of a narrow resonance at delta((31)P) = 3.0 ppm for two of the studied cements. (31)P{(1)H} CP/MAS NMR spectra following the hydration of a white Portland cement show that the resonances from the hydrous phosphate species fall in the same spectral range as observed for (PO(4))(3-) incorporated in alite. This similarity and the absence of a large (31)P chemical shift ansitropy indicate that the hydrous (PO(4

  12. Spin-echo based diagonal peak suppression in solid-state MAS NMR homonuclear chemical shift correlation spectra

    Science.gov (United States)

    Wang, Kaiyu; Zhang, Zhiyong; Ding, Xiaoyan; Tian, Fang; Huang, Yuqing; Chen, Zhong; Fu, Riqiang

    2018-02-01

    The feasibility of using the spin-echo based diagonal peak suppression method in solid-state MAS NMR homonuclear chemical shift correlation experiments is demonstrated. A complete phase cycling is designed in such a way that in the indirect dimension only the spin diffused signals are evolved, while all signals not involved in polarization transfer are refocused for cancellation. A data processing procedure is further introduced to reconstruct this acquired spectrum into a conventional two-dimensional homonuclear chemical shift correlation spectrum. A uniformly 13C, 15N labeled Fmoc-valine sample and the transmembrane domain of a human protein, LR11 (sorLA), in native Escherichia coli membranes have been used to illustrate the capability of the proposed method in comparison with standard 13C-13C chemical shift correlation experiments.

  13. Hydration properties and phosphorous speciation in native, gelatinized and enzymatically modified potato starch analyzed by solid-state MAS NMR

    DEFF Research Database (Denmark)

    Larsen, Flemming H.; Kasprzak, Miroslaw Marek; Lærke, Helle Nygaard

    2013-01-01

    Hydration of granular, gelatinized and molecularly modified states of potato starch in terms of molecular mobility were analyzed by 13C and 31P solid-state MAS NMR. Gelatinization (GEL) tremendously reduced the immobile fraction compared to native (NA) starch granules. This effect was enhanced...... by enzyme-assisted catalytic branching with branching enzyme (BE) or combined BE and β-amylase (BB) catalyzed exo-hydrolysis. Carbons of the glycosidic α-1,6 linkages required high hydration rates before adopting uniform chemical shifts indicating solid-state disorder and poor water accessibility...... regions was only observed in NA starch. Moreover phosphorous was observed in a minor pH-insensitive form and as major phosphate in hydrated GEL and BE starches....

  14. Studies using 27Al MAS NMR of AFm and AFt phases and the formation of Friedel's salt

    International Nuclear Information System (INIS)

    Jones, M.R.; Macphee, D.E.; Chudek, J.A.; Hunter, G.; Lannegrand, R.; Talero, R.; Scrimgeour, S.N.

    2003-01-01

    This paper describes the application of the magic angle spinning (MAS) NMR spectroscopy to study the chemical environment of 27 Al-bearing phases in Portland cement-based concrete. A specific methodology is described that allows reliable spectra to be determined for combinations of different types of cements and fillers (in this case, Portland cement, fly ash, slag, silica fume, metakaolin and limestone filler). As well as the study of 'molecular structure' of cement matrix, the paper reviews the mechanism of Friedel's salt formation in cement systems. Mechanisms based on ion exchange of chloride for hydroxide in hydroxy-AF m and on chloride absorption on formation are discussed. Finally, the nature of the chloride/hydrate binding phenomena are described to provide a reasonable robust and fundamental picture of the role different cements can play in the provision of overall concrete durability to chloride ingress from a chemical perspective

  15. Surface Characterization of Some Novel Bonded Phase Packing Materials for HPLC Columns Using MAS-NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Jude Abia

    2015-03-01

    Full Text Available Information on the surface properties of three novel chemically bonded phase packing materials for High performance liquid chromatography (HPLC were obtained using spectra obtained by solid state cross-polarization (CP magic-angle spinning (MAS nuclear magnetic resonance (NMR spectroscopic experiments for the 29Si, and 13C nuclei. These packing materials were: Cogent bidentate C18 bonded to type-C silica, hybrid packing materials XTerra MS C18, and XBridge Prep. C18. The spectra obtained using cross-polarization magic angle spinning (CP-MAS on the Cogent bidentate C18 bonded to type-C silica show the surface to be densely populated with hydride groups (Si-H, with a relative surface coverage exceeding 80%. The hybrid packing materials XTerra and XBridge gave spectra that reveal the silicon atoms to be bonded to organic moieties embedded in the molecular structure of these materials with over 90% of the alkyl silicon atoms found within the completely condensed silicon environments. The hydrolytic stability of these materials were investigated in acidic aqueous solutions at pHs of 7.0 and 3.0, and it was found that while the samples of XTerra and XBridge were not affected by hydrolysis at this pH range, the sample of Cogent lost a significant proportion of its Si-H groups after five days of treatment in acidic aqueous solution.

  16. 1H MAS NMR (magic-angle spinning nuclear magnetic resonance) techniques for the quantitative determination of hydrogen types in solid catalysts and supports.

    Science.gov (United States)

    Kennedy, Gordon J; Afeworki, Mobae; Calabro, David C; Chase, Clarence E; Smiley, Randolph J

    2004-06-01

    Distinct hydrogen species are present in important inorganic solids such as zeolites, silicoaluminophosphates (SAPOs), mesoporous materials, amorphous silicas, and aluminas. These H species include hydrogens associated with acidic sites such as Al(OH)Si, non-framework aluminum sites, silanols, and surface functionalities. Direct and quantitative methodology to identify, measure, and monitor these hydrogen species are key to monitoring catalyst activity, optimizing synthesis conditions, tracking post-synthesis structural modifications, and in the preparation of novel catalytic materials. Many workers have developed several techniques to address these issues, including 1H MAS NMR (magic-angle spinning nuclear magnetic resonance). 1H MAS NMR offers many potential advantages over other techniques, but care is needed in recognizing experimental limitations and developing sample handling and NMR methodology to obtain quantitatively reliable data. A simplified approach is described that permits vacuum dehydration of multiple samples simultaneously and directly in the MAS rotor without the need for epoxy, flame sealing, or extensive glovebox use. We have found that careful optimization of important NMR conditions, such as magnetic field homogeneity and magic angle setting are necessary to acquire quantitative, high-resolution spectra that accurately measure the concentrations of the different hydrogen species present. Details of this 1H MAS NMR methodology with representative applications to zeolites, SAPOs, M41S, and silicas as a function of synthesis conditions and post-synthesis treatments (i.e., steaming, thermal dehydroxylation, and functionalization) are presented.

  17. Quality of spelt pasta enriched with eggs and identification of eggs using 13C MAS NMR spectroscopy

    Directory of Open Access Journals (Sweden)

    Filipović Jelena S.

    2015-01-01

    Full Text Available This paper deals with the characteristics of spelt pasta enriched with eggs. Eggs were added to spelt farina in the quantity of 0, 124 or 248 g/kg (equivalent to 0, 3 or 6 eggs, respectively. Post-hoc Tukey’s HSD test at 95% confidence limit showed significant differences between various samples. Relatively low coefficients of variation have been obtained for each applied assay (1.25-12.42%, which confirmed the high accuracy measurements and statistically significant results. Standard score analysis is applied for accessing the contribution of eggs content to spelt pasta quality. Maximum scores regarding quality (0.89 and chemical characteristics (0.70, have been obtained for 6 eggs spelt pasta formulation. It is also shown that the presence of eggs in pasta can be clearly confirmed by 13C MAS NMR spectroscopy. Simultaneous increase in area of peak positioned at 29.5 and 176 ppm is directly associated with the increase in the content of added eggs in the corresponding samples. Pertinent data point at positive contribution of eggs to the spelt pasta and also that NMR spectrum can be used in the egg quantity control. [Projekat Ministarstva nauke Republike Srbije, br. TRI 46005 i br. TR 31029

  18. Analysis of Hydroperoxides in Solid Polyethylene by MAS (13)C NMR and EPR

    International Nuclear Information System (INIS)

    ASSINK, ROGER A.; CELINA, MATHIAS C.; DUNBAR, TIMOTHY D.; ALAM, TODD M.; CLOUGH, ROGER LEE; GILLEN, KENNETH T.

    1999-01-01

    13 C-enriched polyethylene was subjected to γ-irradiation in the presence of air at 25 and 80 C for total doses ranging from 71 to 355 kGy. Significant quantities of hydroperoxides were detected in the 25 C irradiated sample by 13 C magic angle spinning NMR spectroscopy. This method of detection was performed on the solid polymer and required no chemical derivatization or addition of solvent. The chemical stability and subsequent products of the hydroperoxide species were studied by annealing the irradiated samples in air at temperatures ranging from 22 to 110 C. A time-temperature superposition analysis provided an activation energy of 108 kJ/mol for the hydroperoxide decomposition process. The primary products of hydroperoxide decomposition were ketones and secondary alcohols with lesser amounts of acids and esters. EPR measurements suggest that the reactive hydroperoxide species reside in the amorphous phase of polyethylene, consistent with degradation occurring in the amorphous phase

  19. A MAS NMR and DRIFT study of the Ga species in Ga/H-ZSM5 catalysts and their effect on propane ammoxidation

    NARCIS (Netherlands)

    Pal, P.; Quartararo, J.; Hamid, abd S.B.; Derouane, E.G.; Védrine, J.C.; Magusin, P.C.M.M.; Anderson, B.G.

    2005-01-01

    71Ga, 27Al and 29Si MAS-NMR and DRIFT spectroscopies were used to characterize the state of gallium in Ga/H-ZSM5 catalysts tested for their ability to catalyse the ammoxidation of propane. Ga-species were observed in two different possible environments: octahedrally-coordinated gallium in small

  20. Hydration kinetics for the alite, belite, and calcium aluminate phase in Portland cements from 27Al and 29Si MAS NMR spectroscopy

    DEFF Research Database (Denmark)

    Skibsted, Jørgen; Jensen, Ole Mejlhede; Jakobsen, Hans Jørgen

    1997-01-01

    29Si magic-angle spinning (MAS) NMR spectroscopy is shown to be a valuable tool for obtaining the quantities of alite and belite in hydrated Portland cements. The hydration (1-180 days) of a white Portland cement with 10 wt.% silica fume added is investigated and the degrees of hydration for alite...

  1. Anomalous H/D isotope effect on 35Cl NQR frequencies and H/D isotope effect on 1H MAS NMR spectra in pyrrolidinium p-chlorobenzoate

    International Nuclear Information System (INIS)

    Nakano, Ryo; Honda, Hisashi; Nakata, Eiichi; Takamizawa, Satoshi; Noro, Sumiko; Kimura, Taiki; Kyo, Shin-shin; Ishimaru, Shin'ichi; Miyake, Ryosuke

    2010-01-01

    An anomalous isotope effect was observed in the 35 Cl NQR frequency of pyrrolidinium p-chlorobenzoate (C 4 H 8 NH 2 + ·ClC 6 H 4 COO - ) by deuterium substitution of hydrogen atoms which form two kinds of N-H...O type hydrogen bonds. Large negative frequency shifts of the 35 Cl resonance lines, reaching 309 kHz at 77 K and 267 kHz at 293 K, were obtained upon deuteration, although the Cl atom in the molecule formed no hydrogen bonds in the crystal. 1 H MAS NMR lines showed significant changes by the deuterium substitution, while in contrast, small shifts of 13 C CP/MAS NMR signals were obtained. Our measurements of 1 H NMR spin-lattice relaxation times (T 1 ) suggested that the H/D isotope shifts detected from the 35 Cl NQR frequencies and 1 H NMR spectra are due to structural changes rather than molecular dynamics. Single-crystal X-ray diffraction measurements showed two remarkable H/D isotope differences in the molecular arrangements, (1) the N-H length along the crystallographic a axis became 1 pm shorter, and (2) the dihedral angle between benzene and the pyrrolidine ring changed by 1.1(2)deg upon deuteration. Using density functional theory estimations, the anomalous 35 Cl NQR frequency shifts and 1 H MAS NMR line-shape changes could be explained by the dihedral angle change rather than the N-H length difference. (author)

  2. Structural investigations of borosilicate glasses containing MoO{sub 3} by MAS NMR and Raman spectroscopies

    Energy Technology Data Exchange (ETDEWEB)

    Caurant, D., E-mail: daniel-caurant@enscp.f [Laboratoire de Chimie de la Matiere Condensee de Paris, UMR-CNRS 7574, Ecole Nationale Superieure de Chimie de Paris (ENSCP, ParisTech), 11 rue Pierre et Marie Curie, 75231 Paris (France); Majerus, O.; Fadel, E.; Quintas, A. [Laboratoire de Chimie de la Matiere Condensee de Paris, UMR-CNRS 7574, Ecole Nationale Superieure de Chimie de Paris (ENSCP, ParisTech), 11 rue Pierre et Marie Curie, 75231 Paris (France); Gervais, C. [Laboratoire de Chimie de la Matiere Condensee de Paris, UMR-CNRS 7574, Universite Pierre et Marie Curie, 75252 Paris (France); Charpentier, T. [CEA, IRAMIS, Service Interdisciplinaire sur les Systemes Moleculaires et Materiaux, CEA Saclay, 91191 Gif-sur-Yvette (France); Neuville, D. [Physique des Mineraux et des Magmas, UMR-CNRS 7047, Institut de Physique du Globe, place Jussieu, 75252 Paris (France)

    2010-01-01

    High molybdenum concentration in glass compositions may lead to alkali and alkaline-earth molybdates crystallization during melt cooling that must be controlled particularly during the preparation of highly radioactive nuclear glassy waste forms. To understand the effect of molybdenum addition on the structure of a simplified nuclear glass and to know how composition changes can affect molybdates crystallization tendency, the structure of two glass series belonging to the SiO{sub 2}-B{sub 2}O{sub 3}-Na{sub 2}O-CaO-MoO{sub 3} system was studied by {sup 29}Si, {sup 11}B, {sup 23}Na MAS NMR and Raman spectroscopies by increasing MoO{sub 3} or B{sub 2}O{sub 3} concentrations. Increasing MoO{sub 3} amount induced an increase of the silicate network reticulation but no significant effect was observed on the proportion of BO{sub 4}{sup -} units and on the distribution of Na{sup +} cations in glass structure. By increasing B{sub 2}O{sub 3} concentration, a strong evolution of the distribution of Na{sup +} cations was observed that could explain the evolution of the nature of molybdate crystals (CaMoO{sub 4} or Na{sub 2}MoO{sub 4}) formed during melt cooling.

  3. Structure of Selected Derivates of p-Hydroxy Cynamonic Acid According to 13C CP MAS NMR and DFT Calculation

    International Nuclear Information System (INIS)

    Pisklak, D.M.; Wawer, I.; Tkaczyk, M.

    2005-01-01

    Derivatives of p-hydroxy cynamonic acid are widely occurring in fruits, vegetables, tea and coffee. They exhibit strong antioxidant activity due to the presence of phenolic group. Epidemiological, biological and biochemical data support health beneficial role of this group of compounds and anticarcinogenic, antimutagenic and antiinflamatory effects have been reported. The most common caffeic acid contributes significantly to the total polyphenol intake and has been suggested to play a role in the apparent association between the regular consumption of polyphenol-rich food and beverages, and the prevetion of inflammatory and proliferative diseases. 13 C MAS NMR spectra were recorded on a BRUKER DSX 400 spectrometer at 400,13. Powder samples were spun in a 4 mm rotor at 10 kHz ( 13 C). Signals were assigned:- By comparison with solution spectra; - Using dipolar dephasing and variable contact time experiments; - Confirmed by DFT calculations of shielding constants. The differences in chemical shifts between solution and solid state spectra are due to the formation of intramolecular and intermolecular hydrogen bonds, including C-OH...OC within cyclic dimers. (author)

  4. Determination of structural topology of a membrane protein in lipid bilayers using polarization optimized experiments (POE) for static and MAS solid state NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Mote, Kaustubh R. [University of Minnesota, Department of Chemistry (United States); Gopinath, T. [University of Minnesota, Department of Biochemistry, Molecular Biology and Biophysics (United States); Veglia, Gianluigi, E-mail: vegli001@umn.edu [University of Minnesota, Department of Chemistry (United States)

    2013-10-15

    The low sensitivity inherent to both the static and magic angle spinning techniques of solid-state NMR (ssNMR) spectroscopy has thus far limited the routine application of multidimensional experiments to determine the structure of membrane proteins in lipid bilayers. Here, we demonstrate the advantage of using a recently developed class of experiments, polarization optimized experiments, for both static and MAS spectroscopy to achieve higher sensitivity and substantial time-savings for 2D and 3D experiments. We used sarcolipin, a single pass membrane protein, reconstituted in oriented bicelles (for oriented ssNMR) and multilamellar vesicles (for MAS ssNMR) as a benchmark. The restraints derived by these experiments are then combined into a hybrid energy function to allow simultaneous determination of structure and topology. The resulting structural ensemble converged to a helical conformation with a backbone RMSD {approx}0.44 A, a tilt angle of 24 Degree-Sign {+-} 1 Degree-Sign , and an azimuthal angle of 55 Degree-Sign {+-} 6 Degree-Sign . This work represents a crucial first step toward obtaining high-resolution structures of large membrane proteins using combined multidimensional oriented solid-state NMR and magic angle spinning solid-state NMR.

  5. 1H and 23Na MAS NMR spectroscopy of cationic species in CO2 selective alkaline earth metal porous silicoaluminophosphates prepared via liquid and solid state ion exchange

    International Nuclear Information System (INIS)

    Arévalo-Hidalgo, Ana G.; Dugar, Sneha; Fu, Riqiang; Hernández-Maldonado, Arturo J.

    2012-01-01

    The location of extraframework cations in Sr 2+ and Ba 2+ ion-exchanged SAPO-34 was estimated by means of 1 H and 23 Na MAS NMR spectroscopy and spectral deconvolution. Incorporation of the alkaline earth metal cations onto the SAPO framework was achieved via liquid state ion exchange, coupled partial detemplation/solid-state ion exchange, and combination of both techniques. MAS NMR revealed that the level of ion exchange was limited by the presence of protons and sodium cations near hexagonal prisms (site SI), which are relatively difficult to exchange with the alkaline earth metal due to steric and charge repulsion criteria. In addition, the presence of ammonium cations in the supercages facilitated the exchange of otherwise tenacious hydrogen as corroborated by unit cell compositional data as well as enhanced CO 2 adsorption at low partial pressures. The extraframework ammonium species were produced from partial detemplation of the structure-directing agent employed for the SAPO-34 synthesis, tetraethylammonium. - Graphical abstract: MAS NMR was used to elucidate the position the cationic species in alkaline earth metal exchanged silicoaluminophosphates. These species played a significant role during the ion exchange process and, therefore, the materials ultimate CO 2 adsorption performance. Highlights: ► Location of extraframework Sr 2+ or Ba 2+ cations was estimated by means of 1 H and 23 Na MAS NMR. ► Level of Sr 2+ or Ba 2+ ion exchange was limited by the presence of protons and sodium cations. ► Presence of ammonium cations in the supercages facilitated the exchange. ► Sr 2+ and Ba 2+ ion exchanged SAPOs are outstanding CO 2 adsorbents.

  6. Local environments and lithium adsorption on the iron oxyhydroxides lepidocrocite (gamma-FeOOH) and goethite (alpha-FeOOH): A 2H-2 and 7Li solid-state MAS NMR study

    DEFF Research Database (Denmark)

    Nielsen, Ulla Gro; Grey, Clare P.; Paik, Jonkim

    2008-01-01

    2H and 7LiMAS NMR spectroscopy techniques were applied to study the local surface and bulk environments of iron oxyhydroxide lepiclocrocite (gamma-FeOOH). 2H variable-temperature (VT) MAS NMR experiments were performed, showing the presence of short-range, strong antiferromagnetic correlations......, even at temperatures above the Neel temperature, TN, 77 K. The formation of a Li+ inner-sphere complex on the surface of lepiclocrocite was confirmed by the observation of a signal with a large 7Li hyperfine shift in the 7Li  MAS NMR spectrum. The effect of pH and relative humidity (RH...

  7. Evidence for radiation induced crosslinking in polytetrafluoroethylene by means of high-resolution solid-state 19F high-speed MAS NMR

    International Nuclear Information System (INIS)

    Katoh, Etsuko; Sugisawa, Hisashi; Oshima, Akihiro; Tabata, Yoneho; Seguchi, Tadao; Yamazaki, Toshimasa

    1999-01-01

    Radiation effects on molecular structure of polytetrafluoroethylene (PTFE) were studied by high-resolution solid-state 19 F high speed magic angle spinning (HS MAS) NMR spectroscopy. Samples used for the NMR studies were prepared by electron beam irradiation of PTFE with a wide range of irradiation doses from 0.5-10 MGy in the molten state at 340 deg. C under oxygen-free atmosphere. While the non-irradiated PTFE displayed only an intense peak of the internal CF 2 , several new signals corresponding to CF 3 , CF 2 and CF groups were observed for the PTFE which was high temperature irradiated at 340 deg. C in oxygen-free atmosphere (hti-PTFE). Intensities of these new signals increased with an increase of irradiation dose. The present solid-state 19 F HS MAS NMR studies provide not only the first experimental evidence regarding the existence of crosslinking structure in hti-PTFE, directly detected as the CF signal, but also the crosslinking density which can be estimated from a proportion of the CF versus total fluorine signal intensities. The higher the irradiation dose, the higher the crosslinking density; hti-PTFE with 10 MGy contains one crosslinking site per approximately 24 CF 2 groups, while the hti-PTFE with 5 MGy contains one crosslinking site per approximately 36 CF 2 groups. Further, G value of crosslinking (G(x)) was estimated from the signal intensities of 19 F HS MAS NMR spectra. The highest G(x)-value, 1.85, was observed for the 2MGy hti-PTFE sample, suggesting that crosslinking of PTFE is formed most efficaciously with 2 MGy irradiation in the molten state at 340 deg. C under oxygen-free atmosphere

  8. High field 27Al MAS NMR and TPD studies of active sites in ethanol dehydration using thermally treated transitional aluminas as catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Jian Zhi; Xu, Suochang; Kwak, Ja Hun; Hu, Mary Y.; Wan, Chuan; Zhao, Zhenchao; Szanyi, Janos; Bao, Xinhe; Han, Xiuwen; Wang, Yong; Peden, Charles H. F.

    2016-04-01

    Gamma-, sigma- and theta-Al2O3 are well known metastable “transitional” alumina structural polymorphs. Upon heating, Al2O3 transitions to the so-called and Al2O3 polymorphs and finally forms the thermally stable Al2O3. The poorly developed crystallinity and co-existence of the , , and Al2O3 prior to forming all Al2O3, making it difficult to characterize the structures as well as to quantify the various phases of the transition alumina. As a result, there are significant controversies in the literatures. In this work, a detailed NMR analysis was carried out at high magnetic field on three special aluminum oxide samples where the, , , Al2O3 phases are made dominant, respectively, by controlling the synthesis conditions. The goal is to simplify, including making unambiguous, spectral assignments in 27Al MAS NMR spectra of transition alumina that have not yet been commonly agreed previously. Specifically, quantitative 1D 27Al MAS NMR was used to quantify the ratios of the different alumina structural units, 2D MQMAS 27Al MAS was used for obtaining the highest spectral resolution to guide the analysis of the 1D spectrum, and a saturation pulse sequence was integrated into the 1D NMR to select the amorphous structures, including obtain spectra where the penta-coordinate sites are observed with enhanced relative intensity. Collectively, this study uniquely assigns Al-peaks (both octahedral and tetrahedral) to the Al2O3 and the Al2O3 phases and offers a new way of understanding, including quantifying, the different structural units and sites in transition alumina samples.

  9. Obtaining aluminas from the thermal decomposition of their different precursors: An {sup 27}Al MAS NMR and X-ray powder diffraction studies

    Energy Technology Data Exchange (ETDEWEB)

    Chagas, L.H.; De Carvalho, G.S.G. [Universidade Federal de Juiz de Fora, Departamento de Química, Grupo de Físico-Química de Sólidos e Interfaces, 36036-330 Juiz de Fora, MG (Brazil); San Gil, R.A.S. [Universidade Federal do Rio de Janeiro, Instituto de Química, 21949-900 Rio de Janeiro, RJ (Brazil); Chiaro, S.S.X. [PETROBRAS-CENPES, 21941-915 Rio de Janeiro, RJ (Brazil); Leitão, A.A. [Universidade Federal de Juiz de Fora, Departamento de Química, Grupo de Físico-Química de Sólidos e Interfaces, 36036-330 Juiz de Fora, MG (Brazil); Diniz, R., E-mail: renata.diniz@ufjf.edu.br [Universidade Federal de Juiz de Fora, Departamento de Química, Grupo de Físico-Química de Sólidos e Interfaces, 36036-330 Juiz de Fora, MG (Brazil)

    2014-01-01

    Graphical abstract: - Highlights: • We synthesized three precursors of alumina from different methods. • The calcination of the precursors generated several alumina polymorphs. • XRD and NMR were used for structural investigation of the polymorphs. • The synthesis route determines the structural and textural properties of the solids. - Abstract: A commercial sample of Boehmite was used as precursor of alumina polymorphs. For comparison, three other precursors were synthesized from different methods. Particularly, the use of excess of urea promoted a very crystalline form of basic aluminum carbonate. The characteristics of the four precursors were investigated by thermal, vibrational and X-ray powder diffraction (XRD) analysis. Additionally, the nuclear magnetic resonance, with magic angle spinning ({sup 27}Al MAS NMR), was used to verify the coordination of aluminum cations. Each precursor was calcined at various temperatures generating alumina polymorphs, which were structurally analyzed by XRD and {sup 27}Al MAS NMR. Due to interest in catalysis supports, special attention was given to the γ-Al{sub 2}O{sub 3} phase, which in addition to structural investigation was subjected to textural analysis. The results showed that, from different synthesis procedures and common route of calcination, one can obtain materials with the same composition but with different structural and textural properties, which in turn can significantly influence the performance of a supported catalyst.

  10. 1H-detected MAS solid-state NMR experiments enable the simultaneous mapping of rigid and dynamic domains of membrane proteins

    Science.gov (United States)

    Gopinath, T.; Nelson, Sarah E. D.; Veglia, Gianluigi

    2017-12-01

    Magic angle spinning (MAS) solid-state NMR (ssNMR) spectroscopy is emerging as a unique method for the atomic resolution structure determination of native membrane proteins in lipid bilayers. Although 13C-detected ssNMR experiments continue to play a major role, recent technological developments have made it possible to carry out 1H-detected experiments, boosting both sensitivity and resolution. Here, we describe a new set of 1H-detected hybrid pulse sequences that combine through-bond and through-space correlation elements into single experiments, enabling the simultaneous detection of rigid and dynamic domains of membrane proteins. As proof-of-principle, we applied these new pulse sequences to the membrane protein phospholamban (PLN) reconstituted in lipid bilayers under moderate MAS conditions. The cross-polarization (CP) based elements enabled the detection of the relatively immobile residues of PLN in the transmembrane domain using through-space correlations; whereas the most dynamic region, which is in equilibrium between folded and unfolded states, was mapped by through-bond INEPT-based elements. These new 1H-detected experiments will enable one to detect not only the most populated (ground) states of biomacromolecules, but also sparsely populated high-energy (excited) states for a complete characterization of protein free energy landscapes.

  11. Observation of immobile regions in natural rubber at ambient temperature by solid-state C-13 CP/MAS NMR spectroscopy

    DEFF Research Database (Denmark)

    Larsen, F.H.; Rasmussen, T.; Pedersen, Walther Batsberg

    1999-01-01

    Employing C-13 CP/MAS NMR spectroscopy, the existence of immobile regions in natural rubber (cis-1,4-polyisoprene) corresponding to a few percent of the monomer units has been detected at ambient temperature. For synthetic rubbers no immobile regions have been detected at all. Applying different...... physical and chemical treatments to natural rubber it is shown that mastication, gamma-irradiation, and increasing the temperature, slightly above the ambient, reduce the amount of immobile regions. (C) 1999 Elsevier Science Ltd. All rights reserved....

  12. Fate of [15N]glycine in peat as determined by 13C and 15N CP-MAS NMR spectroscopy

    International Nuclear Information System (INIS)

    Benzing-Purdie, L.M.; Cheshire, M.V.; Williams, B.L.; Sparling, G.P.; Ratcliffe, C.I.; Ripmeester, J.A.

    1986-01-01

    Peat samples, nonsterile, sterilized by γ irradiation or autoclaving, were incubated with [ 15 N]glycine for a period of 6 months. The 13 C NMR data showed the established trend of increased humification with decreasing particle size and that autoclaving had significantly disturbed the humification-particle size distribution. The 15 N CP-MAS NMR spectra showed the presence of [ 15 N]glycine in all fractions after incubation. 15 NH 4 + , a result of either biological or chemical deamination, was one of the main products in the nonsterile peat series. The 15 N spectra also showed resonances corresponding to amine, secondary amide, and pyrrole-type nitrogen and the presence of glycine derivatives and melanoidins. The results presented give the first spectroscopic evidence of the possible involvement of the Maillard reaction in the humification process

  13. 1H line width dependence on MAS speed in solid state NMR - Comparison of experiment and simulation

    Science.gov (United States)

    Sternberg, Ulrich; Witter, Raiker; Kuprov, Ilya; Lamley, Jonathan M.; Oss, Andres; Lewandowski, Józef R.; Samoson, Ago

    2018-06-01

    Recent developments in magic angle spinning (MAS) technology permit spinning frequencies of ≥100 kHz. We examine the effect of such fast MAS rates upon nuclear magnetic resonance proton line widths in the multi-spin system of β-Asp-Ala crystal. We perform powder pattern simulations employing Fokker-Plank approach with periodic boundary conditions and 1H-chemical shift tensors calculated using the bond polarization theory. The theoretical predictions mirror well the experimental results. Both approaches demonstrate that homogeneous broadening has a linear-quadratic dependency on the inverse of the MAS spinning frequency and that, at the faster end of the spinning frequencies, the residual spectral line broadening becomes dominated by chemical shift distributions and susceptibility effects even for crystalline systems.

  14. Yeast-expressed human membrane protein aquaporin-1 yields excellent resolution of solid-state MAS NMR spectra

    International Nuclear Information System (INIS)

    Emami, Sanaz; Fan Ying; Munro, Rachel; Ladizhansky, Vladimir; Brown, Leonid S.

    2013-01-01

    One of the biggest challenges in solid-state NMR studies of membrane proteins is to obtain a homogeneous natively folded sample giving high spectral resolution sufficient for structural studies. Eukaryotic membrane proteins are especially difficult and expensive targets in this respect. Methylotrophic yeast Pichia pastoris is a reliable producer of eukaryotic membrane proteins for crystallography and a promising economical source of isotopically labeled proteins for NMR. We show that eukaryotic membrane protein human aquaporin 1 can be doubly ( 13 C/ 15 N) isotopically labeled in this system and functionally reconstituted into phospholipids, giving excellent resolution of solid-state magic angle spinning NMR spectra.

  15. High field 27Al MAS NMR and TPD studies of active sites in ethanol dehydration using thermally treated transitional aluminas as catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Jian Zhi; Xu, Suochang; Kwak, Ja Hun; Hu, Mary Y.; Wan, Chuan; Zhao, Zhenchao; Szanyi, Janos; Bao, Xinhe; Han, Xiuwen; Wang, Yong; Peden, Charles H. F.

    2016-04-01

    High field quantitative 27Al MAS NMR and temperature programmed desorption (TPD) of ethanol are used to study the surface and phase transformation of gamma-Al2O3 during calcination in the temperature range of 500 to 1300 degrees C. Following ethanol adsorption, ethylene is generated during TPD with a desorption temperature > 200 degrees C. With increasing calcination temperature prior to TPD, the amount of ethylene produced decreases monotonically. Significantly, 27Al MAS NMR reveals that the amount of penta-coordinate Al3+ ions (Lewis acid sites) also decreases with increasing calcination temperature. In fact, a strong correlation between the amount of penta-coordinate Al3+ ions and the amount of strongly adsorbed ethanol molecules (i.e., the ones that convert to ethylene during TPD) is obtained. This result indicates that the penta-coordinate aluminum sites are the catalytic active sites on alumina surfaces during ethanol dehydration reaction across the entire course of gamma- to alpha-Al2O3 phase transformations.

  16. CP/MAS 13C NMR characterization of the isomeric states and intermolecular packing in tris(8-hydroxyquinoline) aluminum(III) (Alq3).

    Science.gov (United States)

    Kaji, Hironori; Kusaka, Yasunari; Onoyama, Goro; Horii, Fumitaka

    2006-04-05

    The isomeric states and intermolecular packing of tris(8-hydroxyquinoline) aluminum(III) (Alq(3)) in the alpha-, gamma-, and delta-crystalline forms and in the amorphous state, which are important for understanding the light-emitting and electron-transport properties, have been analyzed by CP/MAS (13)C NMR. This simple NMR experiment shows that the isomeric state of alpha- and amorphous Alq(3) is meridional, whereas that of gamma- and delta-Alq(3) is facial. In the amorphous Alq(3), the inclusion of facial isomers has been under debate. Our experiments show that meridional isomers are dominant in the amorphous Alq(3), although the existence of facial isomers cannot be completely denied. The local structure of amorphous Alq(3) is similar to that of alpha-Alq(3) and is significantly different from those of gamma- and delta-Alq(3). Among these Alq(3) samples, the effect of intermolecular interaction is not found only for gamma-Alq(3). This finding can explain the good solvent solubility of gamma-Alq(3), compared with the other crystalline forms. It is also shown that the structures are locally disordered not only for amorphous Alq(3) but also for alpha-Alq(3), although clear X-ray diffraction peaks are observed for alpha-Alq(3). In contrast, the local structures of gamma- and delta-Alq(3) are well defined. A clear relation is found between the spectral patterns of CP/MAS (13)C NMR and the fluorescence wavelengths; the samples, which consist of facial isomers, show blue-shifted fluorescence compared with those of meridionals.

  17. Characterizing crystal disorder of trospium chloride: a comprehensive, 13C CP/MAS NMR, DSC, FTIR, and XRPD study

    Czech Academy of Sciences Publication Activity Database

    Urbanová, Martina; Šturcová, Adriana; Brus, Jiří; Beneš, Hynek; Skořepová, E.; Kratochvíl, B.; Čejka, J.; Šeděnková, Ivana; Kobera, Libor; Policianová, Olivia; Šturc, A.

    2013-01-01

    Roč. 102, č. 4 (2013), s. 1235-1248 ISSN 0022-3549 R&D Projects: GA ČR GPP106/11/P426 Institutional support: RVO:61389013 Keywords : trospium chloride * solid state NMR * factor analysis Subject RIV: FR - Pharmacology ; Medidal Chemistry Impact factor: 3.007, year: 2013

  18. CP/MAS ¹³C NMR study of pulp hornification using nanocrystalline cellulose as a model system.

    Science.gov (United States)

    Idström, Alexander; Brelid, Harald; Nydén, Magnus; Nordstierna, Lars

    2013-01-30

    The hornification process of paper pulp was investigated using solid-state (13)C NMR spectroscopy. Nanocrystalline cellulose was used to serve as a model system of the crystalline parts of the fibrils in pulp fibers. Characterization of the nanocrystalline cellulose dimensions was carried out using scanning electron microscopy. The samples were treated by drying and wetting cycles prior to NMR analysis where the hornification phenomenon was recorded by spectral changes of the cellulose C-4 carbon signals. An increase of the crystalline signal and a decrease of the signals corresponding to the accessible amorphous domains were found for both paper pulp and nanocrystalline cellulose. These spectral changes grew stronger with repeating drying and wetting cycles. The results show that cellulose co-crystallization contribute to hornification. Another conclusion is that the surfaces of higher hydrophobicity in cellulose fibrils have an increased preference for aggregation. Copyright © 2012 Elsevier Ltd. All rights reserved.

  19. Acidic properties of SSZ-33 and SSZ-35 novel zeolites: a complex infrared and MAS NMR study

    Czech Academy of Sciences Publication Activity Database

    Gil, B.; Zones, S. I.; Hwang, S.-J.; Voláková, Martina; Čejka, Jiří

    2008-01-01

    Roč. 112, č. 8 (2008), s. 2997-3007 ISSN 1932-7447 R&D Projects: GA ČR GA104/07/0383; GA AV ČR 1QS400400560 Institutional research plan: CEZ:AV0Z40400503 Keywords : nuclear magnetic resonance * adsorbed probe molecules * angle- spinning NMR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.396, year: 2008

  20. Conductance in double quantum well systems

    International Nuclear Information System (INIS)

    Hasbun, J E

    2003-01-01

    The object of this paper is to review the electronic conductance in double quantum well systems. These are quantum well structures in which electrons are confined in the z direction by large band gap material barrier layers, yet form a free two-dimensional Fermi gas within the sandwiched low band gap material layers in the x-y plane. Aspects related to the conductance in addition to the research progress made since the inception of such systems are included. While the review focuses on the tunnelling conductance properties of double quantum well devices, the longitudinal conductance is also discussed. Double quantum well systems are a more recent generation of structures whose precursors are the well known double-barrier resonant tunnelling systems. Thus, they have electronic signatures such as negative differential resistance, in addition to resonant tunnelling, whose behaviours depend on the wavefunction coupling between the quantum wells. As such, the barrier which separates the quantum wells can be tailored in order to provide better control of the device's electronic properties over their single well ancestors. (topical review)

  1. 13C CP MAS NMR and GIAO-CHF/DFT calculations of flavonoids: Morin, kaempferol, tricin, genistein, formononetin and 3,7-dihydroxyflavone

    Science.gov (United States)

    Zielińska, Agnieszka; Paradowska, Katarzyna; Jakowski, Jacek; Wawer, Iwona

    2008-02-01

    13C CP MAS NMR spectra of the flavonoids: morin, kaempferol, 3,7-dihydroxyflavone, tricin and isoflavones: genistein and formononetin were recorded to characterize solid-state conformations. Intramolecular hydrogen bonds forming five-, six- and seven-membered rings are present in the two morin molecules in the crystals - their 13C resonances have been assigned with the aid of the calculated shielding constants. Linear relationships between the calculated shielding constants σDFT (ppm) and chemical shifts ( δCPMAS, ppm) were obtained for all studied compounds. Higher correlation coefficients suggest that the conformation with "clockwise" orientation of both OH groups is more probable in the solid 3,7-dihydroxyflavone, whereas in the solid formononetin the OH and OCH 3 substituents are directed "anticlockwise". The barrier to the rotation of phenyl ring B decreases in the order: morin (2'-OH, 3-OH) > kaempferol (3-OH) > tricin.

  2. Transitions in Al Coordination during Gibbsite Crystallization Using High-Field 27 Al and 23 Na MAS NMR Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Jian Zhi [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Zhang, Xin [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Jaegers, Nicholas R. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Washington State University, Pullman, Washington 99164, United States; Wan, Chuan [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Graham, Trent R. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Washington State University, Pullman, Washington 99164, United States; Hu, Mary [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Pearce, Carolyn I. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Felmy, Andrew R. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Washington State University, Pullman, Washington 99164, United States; Clark, Sue B. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Washington State University, Pullman, Washington 99164, United States; Rosso, Kevin M. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States

    2017-11-30

    Mechanisms of nucleation and growth of Al hydroxides such as gibbsite from aqueous solution, particularly in highly alkaline conditions, remain poorly understood. In this work, quantitative 27Al and 22Na MAS NMR experiments were conducted on solid samples extracted from the crystallization of gibbsite from an amorphous aluminum hydroxide gel precursor. The use of high magnetic field and fast sample spinning allowed transitional tetrahedral (AlT) and pentahedral (AlP) aluminum species to be observed along with the octahedral aluminum (AlO) that dominates the gibbsite product. Low-coordinated Al species could be detected at concentrations as low as 0.1% of the total Al sites. It is established that (a) AlT and AlP coexist on the surface of growing gibbsites even with a combined percentage over the total Al sites of less than 1%; (b) Different synthesis methods generate gibbsite with varying amounts of low-coordinated Al; (c) the amorphous gel precursor contains a significant amount of low-coordinated Al sites with AO: AlP: AlT ratios of approximately 4:2:1; (d) upon hydration, the external, low-coordinated Al sites become six-fold coordinated by interacting with the oxygen in H2O and the 27Al MAS NMR peak position shifts to that for the AlO sites; (e) gibbsite with increased long range order is synthesized over longer times by gradually incorporating residual AlP and AlT sites into octahedrally-coordinated AlO sites; (f) trace Na is predominantly a surface species on gibbsite particles. These findings provide a basis for understanding the gibbsite crystallization mechanism, along with a general means of characterizing gibbsite surface properties that are of equal importance for understanding related processes such as dissolution behavior.

  3. Solid state CP/MAS 13C n.m.r. analysis of particle size and density fractions of soil incubated with uniformly labelled 13C-glucose

    International Nuclear Information System (INIS)

    Baldock, J.A.; Oades, J.M.

    1990-01-01

    A soil incubated for 34 days in the absence (control) and presence (treated) of uniformly labelled 13 C-glucose was dispersed using an ultrasonic probe and fractionated by sedimentation in water and a polytungstate solution of density 2.0 Mg m -3 . Solid state CP/MAS 13 C n.m.r. (cross polarization/magic angle spinning 13 C nuclear magnetic resonance) spectroscopy was used to characterize the chemical structure of the native soil organic carbon and the residual substrate carbon in the fractions of the control and treated soils. To obtain quantitative results it was essential to determine the spin lattice relaxation time in a rotating frame of the individual carbon types in the spectra as the relaxation behaviour of the native organic material in the clay fraction was different from that of the residual substrate carbon. The residual substrate carbon was found to accumulate in predominantly alkyl and O-alkyl structures in both fractions. However, significant amounts of acetal and carboxyl carbon were also observed in the clay fraction. Little if any aromatic or phenolic carbon was synthesized by the soil microorganisms utilizing substrate carbon. Dipolar dephasing CP/MAS 13 C n.m.r. experiments were also performed and allowed the proportion of each type of carbon which was protonated and nonprotonated to be estimated. Essentially all of the O-alkyl and acetal carbon, 25-40% of the aromatic carbon and 66-80% of the alkyl carbon was protonated in the fractions isolated from the treated soil. 24 refs., 4 figs., 2 tabs

  4. Metallic nature of Sn{sub 1-} {sub x} Sb {sub x} O{sub 2{+-}} {sub {delta}} (x=0.0, 0.10 and 0.20) mixed oxides: Probed by {sup 119}Sn MAS NMR

    Energy Technology Data Exchange (ETDEWEB)

    Jayakumar, O.D. [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)]. E-mail: ddjaya@apsara.barc.ernet.in; Sudarsan, V. [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Kulshreshtha, S.K. [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)

    2007-04-15

    Antimony doped SnO{sub 2} samples were prepared by co-precipitation method and characterized by X-ray diffraction (XRD), {sup 119}Sn magic angle spinning nuclear magnetic resonance (MAS NMR) and variable temperature electrical conductivity measurements. Based on {sup 119}Sn MAS NMR measurements on these samples, it was established that only above 400 deg. C, the structural units of antimony and tin interacts, resulting in the metallic nature. Metallic behavior of the high-temperature heated samples was further confirmed by the variable temperature electrical conductivity measurements.

  5. Solubilization and localization of weakly polar lipids in unsonicated egg phosphatidylcholine: A 13C MAS NMR study

    International Nuclear Information System (INIS)

    Hamilton, J.A.; Fujito, D.T.; Hammer, C.F.

    1991-01-01

    The weakly polar lipids cholesteryl ester, triacylglycerol, and diacylglycerol incorporate to a limited extent into the lamellar structure of small unilamellar vesicles. The localization of the carbonyl group(s) at the aqueous interface was detected by [ 13 C]carbonyl chemical shift changes relative to the neat unhydrated lipid. This study uses 13 C NMR to investigate the interactions of thes lipids with unsonicated (multilamellar) phosphatidylcholine, a model system for cellular membranes and surfaces of emulsion particles with low curvature. Magic angle spinning reduced the broad lines of the unsonicated dispersions to narrow lines comparable to those from sonicated dispersions. [ 13 C]Carbonyl chemical shifts revealed incorporation of the three lipids into the lamellar structure of the unsonicated phospholipids and a partial hydration of the carbonyl groups similar to that observed in small vesicles. Other properties of interfacial weakly polar lipids in multilayers were similar to those in small unilamellar bilayers. There is thus a general tendency of weakly polar lipids to incorparate at least to a small extent into the lamellar structure of phospholipids and take on interfacial properties that are distinct from their bulk-phase properties. This pool of surface-located lipid is likely to be directly involved in enzymatyic transformations and protein-mediated transport. The 13 C magic angle spinning NMR method may be generally useful for determining the orientation of molecules in model membranes

  6. Understanding the Double Quantum Muonium RF Resonance

    Science.gov (United States)

    Kreitzman, S. R.; Cottrell, S. P.; Fleming, D. G.; Sun-Mack, S.

    A physically intuitive analytical solution to the Mu + RF Hamiltonian and lineshape is developed. The method is based on reformulating the problem in a basis set that explicitly accounts for the 1q RF transitions and identifying an isolated upper 1q quasi-eigenstate within that basis. Subsequently the double quantum resonance explicitly manifests itself via the non-zero interaction term between the pair of lower ortho-normalized 1q basis states, which in this field region are substantially the | \\uparrow \\uparrow > and | \\downarrow \\downarrow > Mu states.

  7. Analysis of mercerization process based on the intensity change of deconvoluted resonances of 13C CP/MAS NMR: Cellulose mercerized under cooling and non-cooling conditions

    International Nuclear Information System (INIS)

    Miura, Kento; Nakano, Takato

    2015-01-01

    The area intensity change of C1, C4, and C6 in spectrum obtained by 13 C CP/MAS NMR and the mutual relationship between their changes were examined for cellulose samples treated with various concentrations of aqueous NaOH solutions under non-cooling and cooling conditions. The area intensity of C1-up and C6-down changed cooperatively with that of C4-down which corresponds to the crystallinity of samples: “-up” and “-down” are the up- and down- field component in a splitting peak of NMR spectrum, respectively. The intensity change of C1-up starts to decrease with decreasing in that of C4-down after that of C6-down is almost complete. These changes were more clearly observed for samples treated under cooling condition. It can be suggested that their characteristic change relates closely to the change in conformation of cellulose chains by induced decrystallization and the subsequent crystallization of cellulose II, and presumed that their changes at microscopic level relate to the macroscopic morphological changes such as contraction along the length of cellulose chains and recovery along the length. - Highlight: • Samples were mercerized at various NaOH concentrations under non-cooling and cooling. • The intensity change of C1 starts immediately after that of C6 is complete. • The creation of cell-II starts when decrystallization proceeds to a certain state. • This change relates closely to the change in conformation of cellulose chains. • The above change is more clearly found for samples treated under cooling

  8. Double quantum dot as a minimal thermoelectric generator

    OpenAIRE

    Donsa, S.; Andergassen, S.; Held, K.

    2014-01-01

    Based on numerical renormalization group calculations, we demonstrate that experimentally realized double quantum dots constitute a minimal thermoelectric generator. In the Kondo regime, one quantum dot acts as an n-type and the other one as a p-type thermoelectric device. Properly connected the double quantum dot provides a miniature power supply utilizing the thermal energy of the environment.

  9. Effects of solvent concentration and composition on protein dynamics: 13C MAS NMR studies of elastin in glycerol-water mixtures.

    Science.gov (United States)

    Demuth, Dominik; Haase, Nils; Malzacher, Daniel; Vogel, Michael

    2015-08-01

    We use (13)C CP MAS NMR to investigate the dependence of elastin dynamics on the concentration and composition of the solvent at various temperatures. For elastin in pure glycerol, line-shape analysis shows that larger-scale fluctuations of the protein backbone require a minimum glycerol concentration of ~0.6 g/g at ambient temperature, while smaller-scale fluctuations are activated at lower solvation levels of ~0.2 g/g. Immersing elastin in various glycerol-water mixtures, we observe at room temperature that the protein mobility is higher for lower glycerol fractions in the solvent and, thus, lower solvent viscosity. When decreasing the temperature, the elastin spectra approach the line shape for the rigid protein at 245 K for all studied samples, indicating that the protein ceases to be mobile on the experimental time scale of ~10(-5) s. Our findings yield evidence for a strong coupling between elastin fluctuations and solvent dynamics and, hence, such interaction is not restricted to the case of protein-water mixtures. Spectral resolution of different carbon species reveals that the protein-solvent couplings can, however, be different for side chain and backbone units. We discuss these results against the background of the slaving model for protein dynamics. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. A MAS NMR and DRIFT study of the Ga species in Ga/H-ZSM5 catalysts and their effect on propane ammoxidation

    Energy Technology Data Exchange (ETDEWEB)

    Pal, P. [Indian Inst. of Petroleum, Dehradun (India). Catalysis Division; Quartararo, J. [Liverpool Univ., Liverpool (United Kingdom). Leverhulme Centre for Innovative Catalysis, Dept. of Chemistry; Abd Hamid, S.B. [Malaya Univ., Postgraduate School, Bangunan (Malaysia); Derouane, E.G. [Algarve Univ., Faro (Portugal). Faculdade de Ciencias e Tecnologia; Vedrine, J.C. [Laboratoire de Physico-Chimie des Surface, Paris (France). Faculdade de Ciencias e Tecnologia; Magusin, P.C.M.M.; Anderson, B.G. [Eindhoven Univ. of Technology, Eindhoven (Netherlands). Schuit Institute of Catalysis

    2005-07-01

    This paper presents the results of a study that sought information about the nature and environment of the gallium (Ga) species in Ga/H-ZSM5 zeolites following H{sub 2}-O{sub 2} redox treatments applied during their activation by use of magic-angle spinning (MAS) {sup 71}Ga, {sup 27}Al, and {sup 29}Si NMR spectroscopy (Ga coordination) complemented by diffuse reflectance FT IR (DRIFT) spectroscopy (Bronsted acidity). This information was then correlated with their catalytic behavior for the ammoxidation of propane. Ga species were observed in several environments: octahedrally coordinated gallium in small Ga{sub 2}O{sub 3} particles at the external surface of the zeolite crystals; octahedrally coordinated gallium in GaO(OH) or related species; and tetrahedrally coordinated gallium in cationic-exchange positions inside the zeolite. Redox (H{sub 2}-O{sub 2}) cycles promote the migration of gallium from the GaO(OH) or Ga{sub 2}O{sub 3} species at the external surface of the zeolite crystals to cationic-exchange sites within the zeolite channels. It was concluded that the redox treatment had a beneficial effect on its catalytic performance for the ammoxidation of propane, which occurs via a bifunctional mechanism. The main product was acetonitrile at high gallium and aluminium contents. It was suggested that higher yields in acrylonitrile could be obtained through Ga-modified zeolites with a higher gallium and lower aluminium content. 22 refs., 1 tab., 6 figs.

  11. Hydrogenic impurity in double quantum dots

    International Nuclear Information System (INIS)

    Wang, X.F.

    2007-01-01

    The ground state binding energy and the average interparticle distances for a hydrogenic impurity in double quantum dots with Gaussian confinement potential are studied by the variational method. The probability density of the electron is calculated, too. The dependence of the binding energy on the impurity position is investigated for GaAs quantum dots. The result shows that the binding energy has a minimum as a function of the distance between the two quantum dots when the impurity is located at the center of one quantum dot or at the center of the edge of one quantum dot. When the impurity is located at the center of the two dots, the binding energy decreases monotonically

  12. Fast MAS 1H NMR Study of Water Adsorption and Dissociation on the (100) Surface of Ceria Nanocubes: A Fully Hydroxylated, Hydrophobic Ceria Surface

    Energy Technology Data Exchange (ETDEWEB)

    Gill, Lance [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Beste, Ariana [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Joint Institute for Computational Sciences (JIBS); Univ. of Tennessee, Knoxville, TN (United States); Chen, Banghao [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Li, Meijun [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Mann, Amanda K. P. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Overbury, Steven H. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Hagaman, Edward W. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division

    2017-03-22

    1H nuclear magnetic resonance (NMR) spectroscopy was used to study hydroxylic surface species on ceria nanocubes, a crystalline, high-surface-area CeO2 that presents mostly (100) facets. Water adsorption and desorption experiments in combination with fast magic angle spinning (MAS, 20–40 kHz) 1H NMR provide high-resolution 1H spectra that allow the observation of ten resonance bands (water or hydroxyl) on or under the (100) surface. Assignments were made using a combination of adsorption and temperature-programmed desorption, quantitative spin counting, deuterium exchange, spin–lattice (T1) and spin–spin (T2) relaxation, and DFT calculations. In air, the (100) surface exists as a fully hydroxylated surface. Water adsorption and dissociation on dry ceria surfaces occur first at oxygen vacancies, but Ce3+ centers are not required since water dissociation is barrier-less on the fully oxidized surface. Surface $-$OH functionality occurs in two resolved bands representing isolated $-$OH (1 ppm) and hydrogen-bonded $-$OH (9 ppm), the latter being dominant. Deuterium exchange of surface hydroxyls with D2O does not occur under mild or forcing conditions. Despite large differences in the T1 of surface hydroxyls and physisorbed water, surface hydroxyl T1 values are independent of the presence or absence of physisorbed water, demonstrating that the protons within these two functional group pools are not in intimate contact. These observations show that, once hydroxylated, the surface $-$OH functionality preferentially forms hydrogen bonds with surface lattice oxygen, i.e., the hydroxylated (100) surface of ceria is hydrophobic. Near this surface it is energetically more favorable for physisorbed water to hydrogen bond to itself rather than to the surface. DFT calculations support this notion. Impurity Na+ remaining in incompletely washed ceria nanocubes

  13. Effect of Ge/Si substitutions on the local geometry of Si framework sites in zeolites: A combined high resolutionsup29/supSi MAS NMR and DFT/MM study on zeolite Beta polymorph C (BEC)

    Czech Academy of Sciences Publication Activity Database

    Whittleton, Sarah R.; Vicente, A.; Fernandez, C.; Rastegar, Somayeh F.; Fishchuk, Anna V.; Sklenák, Štěpán

    2018-01-01

    Roč. 267, SEP 2018 (2018), s. 124-133 ISSN 1387-1811 R&D Projects: GA ČR(CZ) GA15-14007S Grant - others:Ga MŠk(CZ) LM2015070 Institutional support: RVO:61388955 Keywords : 29 Si MAS NMR * bec * Ge-zeolites * Germanoaluminosilicates * Zeolite Beta polymorph C Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.615, year: 2016

  14. {sup 1}H and {sup 23}Na MAS NMR spectroscopy of cationic species in CO{sub 2} selective alkaline earth metal porous silicoaluminophosphates prepared via liquid and solid state ion exchange

    Energy Technology Data Exchange (ETDEWEB)

    Arevalo-Hidalgo, Ana G. [Department of Chemical Engineering, University of Puerto Rico-Mayagueez Campus, Mayagueez, PR 00681-9000 (Puerto Rico); Dugar, Sneha; Fu, Riqiang [National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32310 (United States); Hernandez-Maldonado, Arturo J., E-mail: arturoj.hernandez@upr.edu [Department of Chemical Engineering, University of Puerto Rico-Mayagueez Campus, Mayagueez, PR 00681-9000 (Puerto Rico)

    2012-07-15

    The location of extraframework cations in Sr{sup 2+} and Ba{sup 2+} ion-exchanged SAPO-34 was estimated by means of {sup 1}H and {sup 23}Na MAS NMR spectroscopy and spectral deconvolution. Incorporation of the alkaline earth metal cations onto the SAPO framework was achieved via liquid state ion exchange, coupled partial detemplation/solid-state ion exchange, and combination of both techniques. MAS NMR revealed that the level of ion exchange was limited by the presence of protons and sodium cations near hexagonal prisms (site SI), which are relatively difficult to exchange with the alkaline earth metal due to steric and charge repulsion criteria. In addition, the presence of ammonium cations in the supercages facilitated the exchange of otherwise tenacious hydrogen as corroborated by unit cell compositional data as well as enhanced CO{sub 2} adsorption at low partial pressures. The extraframework ammonium species were produced from partial detemplation of the structure-directing agent employed for the SAPO-34 synthesis, tetraethylammonium. - Graphical abstract: MAS NMR was used to elucidate the position the cationic species in alkaline earth metal exchanged silicoaluminophosphates. These species played a significant role during the ion exchange process and, therefore, the materials ultimate CO{sub 2} adsorption performance. Highlights: Black-Right-Pointing-Pointer Location of extraframework Sr{sup 2+} or Ba{sup 2+} cations was estimated by means of {sup 1}H and {sup 23}Na MAS NMR. Black-Right-Pointing-Pointer Level of Sr{sup 2+} or Ba{sup 2+} ion exchange was limited by the presence of protons and sodium cations. Black-Right-Pointing-Pointer Presence of ammonium cations in the supercages facilitated the exchange. Black-Right-Pointing-Pointer Sr{sup 2+} and Ba{sup 2+} ion exchanged SAPOs are outstanding CO{sub 2} adsorbents.

  15. One-Pot Synthesis, X-Ray Diffraction and MAS NMR Spectroscopic Study of Gallosilicate Nitrate Cancrinite Na8[GaSiO4]6(NO34(H2O6

    Directory of Open Access Journals (Sweden)

    Ashok V. Borhade

    2010-01-01

    Full Text Available One-pot synthetic gallosilicate nitrate cancrinite (CAN framework topology have been synthesized under hydrothermal conditions at 100 °C. The synthesized product was characterized by, X-ray powder diffraction, IR, Raman and 29Si, 23Na MAS NMR spectroscopy, SEM and thermogravimetry. The crystal structure refinement of pure nitrate cancrinite has been carried out from X-ray data using Rietveld refinement method. Gallosilicate cancrinite Na8[GaSiO4]6(NO34(H2O6 crystalline hexagonal with space group P63 and a = 12.77981 Å (2, c = 5.20217 Å (1, (Rwp = 0.0696 Rp = 0.0527. The results by MAS NMR spectroscopy confirmed the alternating Si, Ga ordering of the gallosilicate framework for a Si/Ga ratio of 1.0. A distribution of the quadrupolar interaction of the sodium cations caused by the enclatherated water molecules and motional effects can be suggested from the 23Na MAS NMR. Thermogravimetric investigation shows the extent of nitrate entrapment, stability within the cancrinite cage and decomposition properties. SEM clearly shows the hexagonal needle shaped crystals of nitrate cancrinite.

  16. Magnetophonon resonance in double quantum wells

    Science.gov (United States)

    Ploch, D.; Sheregii, E. M.; Marchewka, M.; Wozny, M.; Tomaka, G.

    2009-05-01

    The experimental results obtained for the magnetotransport in pulsed magnetic fields in the InGaAs/InAlAs double quantum well (DQW) structures of two different shapes of wells and different values of the electron density are reported. The magnetophonon resonance (MPR) was observed for both types of structures within the temperature range 77-125 K. Four kinds of LO phonons are taken into account to interpret the MPR oscillations in the DQW and a method of the Landau level calculation in the DQW is elaborated for this aim. The peculiarity of the MPR in the DQW is the large number of the Landau levels caused by SAS splitting of the electron states (splitting on the symmetric and anti-symmetric states) and the large number of the phonon assistance electron transitions between Landau levels. The significant role of the carrier statistics is shown too. The behavior of the electron states in the DQWs at comparably high temperatures has been studied using the MPR. It is shown that the Huang and Manasreh [Manasreh [Phys. Rev. B 54, 2044 (1996)] model involving screening of exchange interaction is confirmed.

  17. Phosphole complexes of Gold(I) halides: Comparison of solution and solid-state structures by a combination of solution and CP/MAS 31P NMR spectroscopy and x-ray crystallography

    International Nuclear Information System (INIS)

    Attar, S.; Nelson, J.H.; Bearden, W.H.; Alcock, N.W.; Alyea, E.C.

    1990-01-01

    A series of complexes of 1-phenyldibenzophosphole (DBP), 1-phenyl-3,4,-dimethylphosphole (DMPP), and triphenylphosphine of the type L n AuX (n = 1, L = DBP, DMPP, Ph 3 P, X = Cl, Br, I; n = 3, L = DBP, X = Cl, Br, I; n = 3, L = Ph 3 P, X = Cl; n = 4, L = DBP, DMPP, X = PF 6 ) have been prepared and characterized. The structures of (DBP)AuCl (1), (DBP) 3 AuCl (2), and (DMPP)AuCl (3) have been determined from three-dimensional x-ray data collected by counter methods. Crystal structure of the complexes is reported. The CP/MAS 31 P( 1 H) NMR spectrum of complex 1 shows two resonances in a 1:1 intensity ratio, and the CP/MAS 31 P( 1 H) NMR spectrum of complex 3 shows three resonances in a 1:1:1 intensity ratio for reasons that are not yet understood. Though the three phospholes are crystallographically inequivalent (d(AuP) = 2.359 (1), 2.382 (1), and 2.374 (2) angstrom) the molecule has effective C s symmetry as evidenced by the observation of two 31 P resonances in a 2:1 intensity ratio in its CP/MAS 31 P( 1 H) NMR spectrum. Variable-temperature 31 P( 1 H) NMR spectra obtained on solutions of LAuCl + L in various ratios were analyzed to determine the nature of the species present in solution and to gain information regarding their relative stabilities as a function of the nature of the phosphine. 79 refs., 8 figs., 9 tabs

  18. NMR

    International Nuclear Information System (INIS)

    Kneeland, J.B.; Lee, B.C.P.; Whalen, J.P.; Knowles, R.J.R.; Cahill, P.T.

    1984-01-01

    Although still quite new, NMR imaging has already emerged as a safe, noninvasive, painless, and effective diagnostic modality requiring no ionizing radiation. Also, NMR appears already to have established itself as the method of choice for the examination of the brain spinal cord (excluding herniated disks). Another area in which NMR excels is in the examination of the pelvis. The use of surface coils offers the promise of visualizing structures with resolution unobtainable by any other means. In addition, NMR, with its superb visualization of vascular structures and potential ability to measure flow, may soon revolutionize the diagnosis of cardiovascular disease. Finally, NMR, through biochemically and physiologically based T/sub 1/ and T/sub 2/ indices or through spectroscopy, may provide a means of monitoring therapeutic response so as to permit tailoring of treatment to the individual patient. In short, NMR is today probably at the same stage as the x-ray was in Roentgen's day

  19. Analysis of local molecular motions of aromatic sidechains in proteins by 2D and 3D fast MAS NMR spectroscopy and quantum mechanical calculations

    Czech Academy of Sciences Publication Activity Database

    Paluch, P.; Pawlak, T.; Jeziorna, A.; Trébosc, J.; Hou, G.; Vega, A. J.; Amoureux, J. P.; Dračínský, Martin; Polenova, T.; Potrzebowski, M. J.

    2015-01-01

    Roč. 17, č. 43 (2015), s. 28789-28801 ISSN 1463-9076 R&D Projects: GA ČR GA15-11223S Institutional support: RVO:61388963 Keywords : solid-state NMR * angle spinning NMR * NMR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.449, year: 2015 http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp04475h

  20. Structure determination of uniformly {sup 13}C, {sup 15}N labeled protein using qualitative distance restraints from MAS solid-state {sup 13}C-NMR observed paramagnetic relaxation enhancement

    Energy Technology Data Exchange (ETDEWEB)

    Tamaki, Hajime [Hokkaido University, Graduate School of Life Science (Japan); Egawa, Ayako [Osaka University, Institute for Protein Research (Japan); Kido, Kouki [Hokkaido University, Graduate School of Life Science (Japan); Kameda, Tomoshi [National Institute of Advanced Industrial Science and Technology, Biotechnology Research Institute for Drug Discovery (Japan); Kamiya, Masakatsu; Kikukawa, Takashi; Aizawa, Tomoyasu [Hokkaido University, Faculty of Advanced Life Science (Japan); Fujiwara, Toshimichi [Osaka University, Institute for Protein Research (Japan); Demura, Makoto, E-mail: demura@sci.hokudai.ac.jp [Hokkaido University, Faculty of Advanced Life Science (Japan)

    2016-01-15

    Magic angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) is a powerful method for structure determination of insoluble biomolecules. However, structure determination by MAS solid-state NMR remains challenging because it is difficult to obtain a sufficient amount of distance restraints owing to spectral complexity. Collection of distance restraints from paramagnetic relaxation enhancement (PRE) is a promising approach to alleviate this barrier. However, the precision of distance restraints provided by PRE is limited in solid-state NMR because of incomplete averaged interactions and intermolecular PREs. In this report, the backbone structure of the B1 domain of streptococcal protein G (GB1) has been successfully determined by combining the CS-Rosetta protocol and qualitative PRE restraints. The derived structure has a Cα RMSD of 1.49 Å relative to the X-ray structure. It is noteworthy that our protocol can determine the correct structure from only three cysteine-EDTA-Mn{sup 2+} mutants because this number of PRE sites is insufficient when using a conventional structure calculation method based on restrained molecular dynamics and simulated annealing. This study shows that qualitative PRE restraints can be employed effectively for protein structure determination from a limited conformational sampling space using a protein fragment library.

  1. Tunnelling and relaxation in semiconductor double quantum wells

    International Nuclear Information System (INIS)

    Ferreira, R.; Bastard, G.

    1997-01-01

    Double quantum wells are among the simplest semiconductor heterostructures exhibiting tunnel coupling. The existence of a quantum confinement effect for the energy levels of a narrow single quantum well has been largely studied. In double quantum wells, in addition to these confinement effects which characterize the levels of the isolated wells, one faces the problem of describing the eigenstates of systems interacting weakly through a potential barrier. In addition, the actual structures differ from the ideal systems studied in the quantum mechanics textbooks in many aspects. The presence of defects leads, for instance, to an irreversible time evolution for a population of photocreated carriers. This irreversible transfer is now clearly established experimentally. The resonant behaviour of the transfer has also been evidenced, from the study of biased structures. If the existence of an interwell transfer is now clearly established from the experimental point of view, its theoretical description, however, is not fully satisfactory. This review focuses on the theoretical description of the energy levels and of the interwell assisted transfer in double quantum wells. We shall firstly outline the problem of tunnel coupling in semiconductor heterostructures and then discuss the single particle and exciton eigenstates in double quantum wells. In the remaining part of the review we shall present and critically review a few theoretical models used to describe the assisted interwell transfer in these structures. (author)

  2. Bose Condensation of Interwell Excitons in Double Quantum Wells

    DEFF Research Database (Denmark)

    Larionov, A. V.; Timofeev, V. B.; Ni, P. A.

    2002-01-01

    The luminescence of interwell excitons in double quantum wells GaAs/AlGaAs (n–i–n heterostructures) with large-scale fluctuations of random potential in the heteroboundary planes was studied. The properties of excitons whose photoexcited electron and hole are spatially separated in the neighboring...

  3. A study of the adsorption activities of silanol surface structures on a fused silica model substrate by combining 29Si CP MAS NMR and inverse gas chromatographic data

    NARCIS (Netherlands)

    Scholten, A.B.; Janssen, J.G.M.; Haan, de J.W.; Cramers, C.A.

    1994-01-01

    The possibilities of inverse gas-solid chromatog. (IGC) in obtaining chromatog. data on fumed silica were examd. Aerosil A-200, a fused silica model substrate in 29Si NMR anal., was trimethylsilylated to different degrees. IGC was used to vary reproducibly det. the free specific energies of

  4. A solid state NMR study of layered double hydroxides intercalated with para-amino salicylate, a tuberculosis drug

    DEFF Research Database (Denmark)

    Jensen, Nicholai Daugaard; Bjerring, Morten; Nielsen, Ulla Gro

    2016-01-01

    Para-amino salicylate (PAS), a tubercolosis drug, was intercalated in three different layered double hydroxides (MgAl, ZnAl, and CaAl-LDH) and the samples were studied by multi-nuclear (1H, 13C, and 27Al) solid state NMR (SSNMR) spectroscopy in combination with powder X-ray diffraction (PXRD....... Moreover, 13C MAS NMR and infra-red spectroscopy show that PAS did not decompose during synthesis. Large amounts (20-41%) of amorphous aluminum impurities were detected in the structure using 27Al single pulse and 3QMAS NMR spectra, which in combination with 1H single and double quantum experiments also...... showed that the M(II):Al ratio was higher than predicted from the bulk metal composition of MgAl-PAS and ZnAl-PAS. Moreover, the first high-resolution 1H SSNMR spectra of a CaAl LDH is reported and assigned using 1H single and double quantum experiments in combination with 27Al{1H} HETCOR....

  5. Combined use of EPR and 23Na MAS NMR spectroscopy for assessing the properties of the mixed cobalt-nickel-manganese layers of P3-NayCo1-2xNixMnxO2.

    Science.gov (United States)

    Kalapsazova, M; Ivanova, S; Kukeva, R; Simova, S; Wegner, S; Zhecheva, E; Stoyanova, R

    2017-10-11

    Knowledge on the formation of mixed transition metal layers on lithium and sodium transition metal oxides, Li/Na(Co,Ni,Mn,)O 2 , determines the ability to control their electrochemical properties as electrode materials in alkaline ion batteries. Taking this into account, herein we combine the EPR and 23 Na MAS NMR spectroscopic techniques to gain insights into the structural peculiarities of the mixed cobalt-nickel-manganese layers of Na y Co 1-2x Ni x Mn x O 2 with a three-layer stacking (P3-type) structure. Two types of compositions are examined where diamagnetic Co 3+ and paramagnetic Ni 3+ and Mn 4+ are stabilized: Na 2/3 Co 1/3 Ni 1/3 Mn 1/3 O 2 and Na 1/2 Ni 1/2 Mn 1/2 O 2 . EPR spectroscopy operating in the X- and Q-band region is applied with an aim to improve the spectra resolution and, on the other hand, to provide straightforward information on the coordination of the transition metal ions inside the layers. The analysis of EPR spectra is based on the reference for the Mn 4+ and Ni 2+ ions occurring simultaneously in oxides with two layer stacking, P2-Na 2/3 Ni 1/3 Mn 2/3 O 2 . Complementary to EPR, 23 Na MAS NMR spectroscopy at high spinning rates is undertaken to assess the local structure of the Na nucleus in the layered P3-Na y Co 1-2x Ni x Mn x O 2 oxides. All results are discussed taking into account the EPR and NMR data for the well-known lithium analogues O3-LiCo 1/3 Ni 1/3 Mn 1/3 O 2 and O3-LiNi 1/2 Mn 1/2 O 2 . Finally, the structure peculiarities of the transition metal layers extracted from the EPR and NMR methods are demonstrated by electrochemical intercalation of Li + ions into P3-Na y Co 1-2x Ni x Mn x O 2 .

  6. Dephasing and hyperfine interaction in carbon nanotubes double quantum dots

    DEFF Research Database (Denmark)

    Reynoso, Andres Alejandro; Flensberg, Karsten

    2012-01-01

    We study theoretically the return probability experiment, which is used to measure the dephasing time T-2*, in a double quantum dot (DQD) in semiconducting carbon nanotubes with spin-orbit coupling and disorder-induced valley mixing. Dephasing is due to hyperfine interaction with the spins of the C...... with these for DQDs in clean nanotubes, whereas the disorder effect is always relevant when the magnetic field is perpendicular to the nanotube axis....

  7. Local Gate Control of a Carbon Nanotube Double Quantum Dot

    Science.gov (United States)

    2016-04-04

    describ- ing the levitation . Quantitative comparisons are made difficult by the complicated aniso- tropy of the nematic’s viscoelasticity (21). However...director fields. For example, as a straightforward extension of the levitation , a liquid crystal that twists through many periods (such as a cholesteric...Nanotube Double Quantum Dot N. Mason,*† M. J. Biercuk,* C. M. Marcus† We have measured carbon nanotube quantum dots with multiple electro- static gates and

  8. Vertically coupled double quantum rings at zero magnetic field

    OpenAIRE

    Malet, Francesc; Barranco, Manuel; Lipparini, Enrico; Pi, Ricardo Mayol Martí; Climente, Juan Ignacio; Planelles, Josep

    2006-01-01

    Within local-spin-density functional theory, we have investigated the `dissociation' of few-electron circular vertical semiconductor double quantum ring artificial molecules at zero magnetic field as a function of inter-ring distance. In a first step, the molecules are constituted by two identical quantum rings. When the rings are quantum mechanically strongly coupled, the electronic states are substantially delocalized, and the addition energy spectra of the artificial molecule resemble thos...

  9. Solid state NMR of proteins at high MAS frequencies: symmetry-based mixing and simultaneous acquisition of chemical shift correlation spectra

    International Nuclear Information System (INIS)

    Bellstedt, Peter; Herbst, Christian; Häfner, Sabine; Leppert, Jörg; Görlach, Matthias; Ramachandran, Ramadurai

    2012-01-01

    We have carried out chemical shift correlation experiments with symmetry-based mixing sequences at high MAS frequencies and examined different strategies to simultaneously acquire 3D correlation spectra that are commonly required in the structural studies of proteins. The potential of numerically optimised symmetry-based mixing sequences and the simultaneous recording of chemical shift correlation spectra such as: 3D NCAC and 3D NHH with dual receivers, 3D NC′C and 3D C′NCA with sequential 13 C acquisitions, 3D NHH and 3D NC′H with sequential 1 H acquisitions and 3D CANH and 3D C’NH with broadband 13 C– 15 N mixing are demonstrated using microcrystalline samples of the β1 immunoglobulin binding domain of protein G (GB1) and the chicken α-spectrin SH3 domain.

  10. Design of high-power, broadband 180o pulses and mixing sequences for fast MAS solid state chemical shift correlation NMR spectroscopy

    International Nuclear Information System (INIS)

    Herbst, Christian; Herbst, Jirada; Kirschstein, Anika; Leppert, Joerg; Ohlenschlaeger, Oliver; Goerlach, Matthias; Ramachandran, Ramadurai

    2009-01-01

    An approach for the design of high-power, broadband 180 o pulses and mixing sequences for generating dipolar and scalar coupling mediated 13 C- 13 C chemical shift correlation spectra of isotopically labelled biological systems at fast magic-angle spinning frequencies without 1 H decoupling during mixing is presented. Considering RF field strengths in the range of 100-120 kHz, as typically available in MAS probes employed at high spinning speeds, and limited B 1 field inhomogeneities, the Fourier coefficients defining the phase modulation profile of the RF pulses were optimised numerically to obtain broadband inversion and refocussing pulses and mixing sequences. Experimental measurements were carried out to assess the performance characteristics of the mixing sequences reported here

  11. Solid state NMR of proteins at high MAS frequencies: symmetry-based mixing and simultaneous acquisition of chemical shift correlation spectra

    Energy Technology Data Exchange (ETDEWEB)

    Bellstedt, Peter [Fritz Lipmann Institute, Biomolecular NMR spectroscopy, Leibniz Institute for Age Research (Germany); Herbst, Christian [Ubon Ratchathani University, Department of Physics, Faculty of Science (Thailand); Haefner, Sabine; Leppert, Joerg; Goerlach, Matthias; Ramachandran, Ramadurai, E-mail: raman@fli-leibniz.de [Fritz Lipmann Institute, Biomolecular NMR spectroscopy, Leibniz Institute for Age Research (Germany)

    2012-12-15

    We have carried out chemical shift correlation experiments with symmetry-based mixing sequences at high MAS frequencies and examined different strategies to simultaneously acquire 3D correlation spectra that are commonly required in the structural studies of proteins. The potential of numerically optimised symmetry-based mixing sequences and the simultaneous recording of chemical shift correlation spectra such as: 3D NCAC and 3D NHH with dual receivers, 3D NC Prime C and 3D C Prime NCA with sequential {sup 13}C acquisitions, 3D NHH and 3D NC Prime H with sequential {sup 1}H acquisitions and 3D CANH and 3D C'NH with broadband {sup 13}C-{sup 15}N mixing are demonstrated using microcrystalline samples of the {beta}1 immunoglobulin binding domain of protein G (GB1) and the chicken {alpha}-spectrin SH3 domain.

  12. The structure of poly(carbonsuboxide) on the atomic scale: a solid-state NMR study.

    Science.gov (United States)

    Schmedt auf der Günne, Jörn; Beck, Johannes; Hoffbauer, Wilfried; Krieger-Beck, Petra

    2005-07-18

    In this contribution we present a study of the structure of amorphous poly(carbonsuboxide) (C3O2)x by 13C solid-state NMR spectroscopy supported by infrared spectroscopy and chemical analysis. Poly(carbonsuboxide) was obtained by polymerization of carbonsuboxide C3O2, which in turn was synthesized from malonic acid bis(trimethylsilylester). Two different 13C labeling schemes were applied to probe inter- and intramonomeric bonds in the polymer by dipolar solid-state NMR methods and also to allow quantitative 13C MAS NMR spectra. Four types of carbon environments can be distinguished in the NMR spectra. Double-quantum and triple-quantum 2D correlation experiments were used to assign the observed peaks using the through-space and through-bond dipolar coupling. In order to obtain distance constraints for the intermonomeric bonds, double-quantum constant-time experiments were performed. In these experiments an additional filter step was applied to suppress contributions from not directly bonded 13C,13C spin pairs. The 13C NMR intensities, chemical shifts, connectivities and distances gave constraints for both the polymerization mechanism and the short-range order of the polymer. The experimental results were complemented by bond lengths predicted by density functional theory methods for several previously suggested models. Based on the presented evidence we can unambiguously exclude models based on gamma-pyronic units and support models based on alpha-pyronic units. The possibility of planar ladder- and bracelet-like alpha-pyronic structures is discussed.

  13. Structural, (197)Au Mössbauer and solid state (31)P CP/MAS NMR studies on bis (cis-bis(diphenylphosphino)ethylene) gold(I) complexes [Au(dppey)(2)]X for X = PF(6), I.

    Science.gov (United States)

    Healy, Peter C; Loughrey, Bradley T; Bowmaker, Graham A; Hanna, John V

    2008-07-28

    (197)Au Mössbauer spectra for the d(10) gold(i) phosphine complexes, [Au(dppey)(2)]X (X = PF(6), I; dppey = (cis-bis(diphenylphosphino)ethylene), and the single crystal X-ray structure and solid state (31)P CPMAS NMR spectrum of [Au(dppey)(2)]I are reported here. In [Au(dppey)(2)]I the AuP(4) coordination geometry is distorted from the approximately D(2) symmetry observed for the PF(6)(-) complex with Au-P bond lengths 2.380(2)-2.426(2) A and inter-ligand P-Au-P angles 110.63(5)-137.71(8) degrees . Quadrupole splitting parameters derived from the Mössbauer spectra are consistent with the increased distortion of the AuP(4) coordination sphere with values of 1.22 and 1.46 mm s(-1) for the PF(6)(-) and I(-) complexes respectively. In the solid state (31)P CP MAS NMR spectrum of [Au(dppey)(2)]I, signals for each of the four crystallographically independent phosphorus nuclei are observed, with the magnitude of the (197)Au quadrupole coupling being sufficiently large to produce a collapse of (1)J(Au-P) splitting from quartets to doublets. The results highlight the important role played by the counter anion in the determination of the structural and spectroscopic properties of these sterically crowded d(10) complexes.

  14. Surface characteristics of the iron-oxyhydroxide layer formed during brick coatings by ESEM/EDS, {sup 23}Na and {sup 1}H MAS NMR, and ToF-SIMS

    Energy Technology Data Exchange (ETDEWEB)

    Allahdin, O. [Chaire Unesco « Sur la gestion de l' eau », Laboratoire Hydrosciences Lavoisier, Université de Bangui, Faculté des Sciences, B.P. 908 (Central African Republic); Wartel, M. [Université Lille1, Laboratoire LASIR (UMR CNRS 8516), Equipe Physico-chimie de l' Environnement, Bât. C8, 2" è" m" e étage, 59655 Villeneuve d' Ascq cedex (France); Mabingui, J. [Chaire Unesco « Sur la gestion de l' eau », Laboratoire Hydrosciences Lavoisier, Université de Bangui, Faculté des Sciences, B.P. 908 (Central African Republic); Revel, B. [Université Lille1, Service RMN, Bât. C4, 59655 Villeneuve d' Ascq cedex (France); Nuns, N. [Université Lille1, Institut Chevreul, 59655 Villeneuve d' Ascq cedex (France); Boughriet, A., E-mail: abdel.boughriet@univ-lille1.fr [Université Lille1, Laboratoire LASIR (UMR CNRS 8516), Equipe Physico-chimie de l' Environnement, Bât. C8, 2" è" m" e étage, 59655 Villeneuve d' Ascq cedex (France)

    2015-09-01

    Brick made locally by craftsmen in Bangui (Central African Republic) was modified first by HCl activation and second by iron-oxyhydroxide impregnation through the precipitation of ferric ions by NaOH at various fixed pH values (ranging from 3 to 13). The elemental analyses of synthesized compounds were performed using ICP-AES, and their surface chemistry/properties were investigated by environmental scanning electron microscopy (ESEM/EDS), {sup 1}H and {sup 23}Na MAS NMR spectroscopy, and time-of-flight secondary ion mass spectrometry (ToF-SIMS). The evidence of different {sup 23}Na chemical environments and the coexistence of Si and Al bound to ferrihydrite were made. The surface properties of this material which was found to be dependent upon synthesis pH, contributed to enhance metal uptake from water. - Highlights: • HCl-activated brick was coated at different Fe(III)-precipitation pH. • Surface properties were determined by ESEM, NMR and ToF-SIMS. • Al- and Si-bearing ferrihydrite and different Na environments were detected. • The pH used for modified-brick synthesis influenced metal uptake from water.

  15. Structure resolution of Ba5Al3F19 and Iivestigation of fluorine ion dynamics by synchrotron powder diffraction, variable-temperature solid-state NMR, and quantum computations

    International Nuclear Information System (INIS)

    Martineau, C.; Fayon, F.; Suchomel, M.R.; Allix, M.; Massiot, D.; Taulelle, F.

    2011-01-01

    The room temperature structure of Ba 5 Al 3 F 19 has been solved using electron microscopy and synchrotron powder diffraction data. One-dimensional (1D) 27 Al and ultrafast magic-angle-spinning (MAS) 19 F NMR spectra have been recorded and are in agreement with the proposed structural model for Ba 5 Al 3 F 19 . The 19 F isotropic chemical shift and 27 Al quadrupolar parameters have been calculated using the CASTEP code from the experimental and density functional theory geometry-optimized structures. After optimization, the calculated NMR parameters of both the 19 F and 27 Al nuclei show improved consistency with the experimental values, demonstrating that the geometry optimization step is necessary to obtain more accurate and reliable structural data. This also enables a complete and unambiguous assignment of the 19 F MAS NMR spectrum of Ba 5 Al 3 F 19 . Variable-temperature 1D MAS 19 F NMR experiments have been carried out, showing the occurrence of fluorine ion mobility. Complementary insights were obtained from both two-dimensional (2D) exchange and 2D double-quantum dipolar recoupling NMR experiments, and a detailed analysis of the anionic motion in Ba 5 Al 3 F 19 is proposed, including the distinction between reorientational processes and chemical exchange involving bond breaking and re-formation.

  16. A generalized theoretical framework for the description of spin decoupling in solid-state MAS NMR: Offset effect on decoupling performance

    Energy Technology Data Exchange (ETDEWEB)

    Tan, Kong Ooi; Meier, Beat H., E-mail: beme@ethz.ch, E-mail: maer@ethz.ch; Ernst, Matthias, E-mail: beme@ethz.ch, E-mail: maer@ethz.ch [Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich (Switzerland); Agarwal, Vipin [Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich (Switzerland); TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsinghi, Hyderabad 500 075 (India)

    2016-09-07

    We present a generalized theoretical framework that allows the approximate but rapid analysis of residual couplings of arbitrary decoupling sequences in solid-state NMR under magic-angle spinning conditions. It is a generalization of the tri-modal Floquet analysis of TPPM decoupling [Scholz et al., J. Chem. Phys. 130, 114510 (2009)] where three characteristic frequencies are used to describe the pulse sequence. Such an approach can be used to describe arbitrary periodic decoupling sequences that differ only in the magnitude of the Fourier coefficients of the interaction-frame transformation. It allows a ∼100 times faster calculation of second-order residual couplings as a function of pulse sequence parameters than full spin-dynamics simulations. By comparing the theoretical calculations with full numerical simulations, we show the potential of the new approach to examine the performance of decoupling sequences. We exemplify the usefulness of this framework by analyzing the performance of commonly used high-power decoupling sequences and low-power decoupling sequences such as amplitude-modulated XiX (AM-XiX) and its super-cycled variant SC-AM-XiX. In addition, the effect of chemical-shift offset is examined for both high- and low-power decoupling sequences. The results show that the cross-terms between the dipolar couplings are the main contributions to the line broadening when offset is present. We also show that the SC-AM-XIX shows a better offset compensation.

  17. A generalized theoretical framework for the description of spin decoupling in solid-state MAS NMR: Offset effect on decoupling performance.

    Science.gov (United States)

    Tan, Kong Ooi; Agarwal, Vipin; Meier, Beat H; Ernst, Matthias

    2016-09-07

    We present a generalized theoretical framework that allows the approximate but rapid analysis of residual couplings of arbitrary decoupling sequences in solid-state NMR under magic-angle spinning conditions. It is a generalization of the tri-modal Floquet analysis of TPPM decoupling [Scholz et al., J. Chem. Phys. 130, 114510 (2009)] where three characteristic frequencies are used to describe the pulse sequence. Such an approach can be used to describe arbitrary periodic decoupling sequences that differ only in the magnitude of the Fourier coefficients of the interaction-frame transformation. It allows a ∼100 times faster calculation of second-order residual couplings as a function of pulse sequence parameters than full spin-dynamics simulations. By comparing the theoretical calculations with full numerical simulations, we show the potential of the new approach to examine the performance of decoupling sequences. We exemplify the usefulness of this framework by analyzing the performance of commonly used high-power decoupling sequences and low-power decoupling sequences such as amplitude-modulated XiX (AM-XiX) and its super-cycled variant SC-AM-XiX. In addition, the effect of chemical-shift offset is examined for both high- and low-power decoupling sequences. The results show that the cross-terms between the dipolar couplings are the main contributions to the line broadening when offset is present. We also show that the SC-AM-XIX shows a better offset compensation.

  18. Diffusion thermopower of a serial double quantum dot

    International Nuclear Information System (INIS)

    Thierschmann, H; Henke, M; Knorr, J; Maier, L; Buhmann, H; Molenkamp, L W; Heyn, C; Hansen, W

    2013-01-01

    We have experimentally studied the diffusion thermopower of a serial double quantum dot, defined electrostatically in a GaAs/AlGaAs heterostructure. We present the thermopower stability diagram for a temperature difference ΔT = (20 ± 10) mK across the device and find a maximum thermovoltage signal of several μV in the vicinity of the triple points. Along a constant energy axis in this regime, the data show a characteristic pattern which is in agreement with Mott's relation and can be well understood within a model of sequential transport. (paper)

  19. Andreev molecules in semiconductor nanowire double quantum dots.

    Science.gov (United States)

    Su, Zhaoen; Tacla, Alexandre B; Hocevar, Moïra; Car, Diana; Plissard, Sébastien R; Bakkers, Erik P A M; Daley, Andrew J; Pekker, David; Frolov, Sergey M

    2017-09-19

    Chains of quantum dots coupled to superconductors are promising for the realization of the Kitaev model of a topological superconductor. While individual superconducting quantum dots have been explored, control of longer chains requires understanding of interdot coupling. Here, double quantum dots are defined by gate voltages in indium antimonide nanowires. High transparency superconducting niobium titanium nitride contacts are made to each of the dots in order to induce superconductivity, as well as probe electron transport. Andreev bound states induced on each of dots hybridize to define Andreev molecular states. The evolution of these states is studied as a function of charge parity on the dots, and in magnetic field. The experiments are found in agreement with a numerical model.Quantum dots in a nanowire are one possible approach to creating a solid-state quantum simulator. Here, the authors demonstrate the coupling of electronic states in a double quantum dot to form Andreev molecule states; a potential building block for longer chains suitable for quantum simulation.

  20. Analysis of mercerization process based on the intensity change of deconvoluted resonances of {sup 13}C CP/MAS NMR: Cellulose mercerized under cooling and non-cooling conditions

    Energy Technology Data Exchange (ETDEWEB)

    Miura, Kento [Mitsubishi Rayon Co., Ltd. Otake Research Laboratories (Japan); Nakano, Takato, E-mail: tnakano@kais.kyoto-u.ac.jp [Laboratory of Biomaterials Design, Division of Forest and Biomaterials Science, Graduate School of Agriculture, Kyoto University (Japan)

    2015-08-01

    The area intensity change of C1, C4, and C6 in spectrum obtained by {sup 13}C CP/MAS NMR and the mutual relationship between their changes were examined for cellulose samples treated with various concentrations of aqueous NaOH solutions under non-cooling and cooling conditions. The area intensity of C1-up and C6-down changed cooperatively with that of C4-down which corresponds to the crystallinity of samples: “-up” and “-down” are the up- and down- field component in a splitting peak of NMR spectrum, respectively. The intensity change of C1-up starts to decrease with decreasing in that of C4-down after that of C6-down is almost complete. These changes were more clearly observed for samples treated under cooling condition. It can be suggested that their characteristic change relates closely to the change in conformation of cellulose chains by induced decrystallization and the subsequent crystallization of cellulose II, and presumed that their changes at microscopic level relate to the macroscopic morphological changes such as contraction along the length of cellulose chains and recovery along the length. - Highlight: • Samples were mercerized at various NaOH concentrations under non-cooling and cooling. • The intensity change of C1 starts immediately after that of C6 is complete. • The creation of cell-II starts when decrystallization proceeds to a certain state. • This change relates closely to the change in conformation of cellulose chains. • The above change is more clearly found for samples treated under cooling.

  1. Computer-automated tuning of semiconductor double quantum dots into the single-electron regime

    NARCIS (Netherlands)

    Baart, T.A.; Eendebak, P.T.; Reichl, C.; Wegscheider, W.; Vandersypen, L.M.K.

    2016-01-01

    We report the computer-automated tuning of gate-defined semiconductor double quantum dots in GaAs heterostructures. We benchmark the algorithm by creating three double quantum dots inside a linear array of four quantum dots. The algorithm sets the correct gate voltages for all the gates to tune the

  2. Bound magnetic polaron in a semimagnetic double quantum well

    Science.gov (United States)

    Kalpana, P.; Jayakumar, K.

    2017-09-01

    The effect of different combinations of the concentration of Mn2+ ion in the Quantum well Cd1-xinMnxin Te and the barrier Cd1-xoutMnxout Te on the Bound Magnetic Polaron (BMP) in a Diluted Magnetic Semiconductors (DMS) Double Quantum Well (DQW) has been investigated. The Schrodinger equation is solved variationally in the effective mass approximation through which the Spin Polaronic Shift (SPS) due to the formation of BMP has been estimated for various locations of the donor impurity in the DQW. The results show that the effect of the increase of Mn2+ ion composition with different combinations on SPS is predominant for On Centre Well (OCW) impurity when compared to all other impurity locations when there is no application of magnetic field (γ = 0), γ being a dimensionless parameter for the magnetic field, and the same is predominant for On Centre Barrier (OCB) impurity with the application of external magnetic field (γ = 0.15).

  3. Injection Locking of a Semiconductor Double Quantum Dot Micromaser.

    Science.gov (United States)

    Liu, Y-Y; Stehlik, J; Gullans, M J; Taylor, J M; Petta, J R

    2015-11-01

    Emission linewidth is an important figure of merit for masers and lasers. We recently demonstrated a semiconductor double quantum dot (DQD) micromaser where photons are generated through single electron tunneling events. Charge noise directly couples to the DQD energy levels, resulting in a maser linewidth that is more than 100 times larger than the Schawlow-Townes prediction. Here we demonstrate a linewidth narrowing of more than a factor 10 by locking the DQD emission to a coherent tone that is injected to the input port of the cavity. We measure the injection locking range as a function of cavity input power and show that it is in agreement with the Adler equation. The position and amplitude of distortion sidebands that appear outside of the injection locking range are quantitatively examined. Our results show that this unconventional maser, which is impacted by strong charge noise and electron-phonon coupling, is well described by standard laser models.

  4. Transient Dynamics of Double Quantum Dots Coupled to Two Reservoirs

    Science.gov (United States)

    Fukadai, Takahisa; Sasamoto, Tomohiro

    2018-05-01

    We study the time-dependent properties of double quantum dots coupled to two reservoirs using the nonequilibrium Green function method. For an arbitrary time-dependent bias, we derive an expression for the time-dependent electron density of a dot and several currents, including the current between the dots in the wide-band-limit approximation. For the special case of a constant bias, we calculate the electron density and the currents numerically. As a result, we find that these quantities oscillate and that the number of crests in a single period of the current from a dot changes with the bias voltage. We also obtain an analytical expression for the relaxation time, which expresses how fast the system converges to its steady state. From the expression, we find that the relaxation time becomes constant when the coupling strength between the dots is sufficiently large in comparison with the difference of coupling strength between the dots and the reservoirs.

  5. Pumped double quantum dot with spin-orbit coupling

    Directory of Open Access Journals (Sweden)

    Sherman Eugene

    2011-01-01

    Full Text Available Abstract We study driven by an external electric field quantum orbital and spin dynamics of electron in a one-dimensional double quantum dot with spin-orbit coupling. Two types of external perturbation are considered: a periodic field at the Zeeman frequency and a single half-period pulse. Spin-orbit coupling leads to a nontrivial evolution in the spin and orbital channels and to a strongly spin- dependent probability density distribution. Both the interdot tunneling and the driven motion contribute into the spin evolution. These results can be important for the design of the spin manipulation schemes in semiconductor nanostructures. PACS numbers: 73.63.Kv,72.25.Dc,72.25.Pn

  6. Ground state of the parallel double quantum dot system.

    Science.gov (United States)

    Zitko, Rok; Mravlje, Jernej; Haule, Kristjan

    2012-02-10

    We resolve the controversy regarding the ground state of the parallel double quantum dot system near half filling. The numerical renormalization group predicts an underscreened Kondo state with residual spin-1/2 magnetic moment, ln2 residual impurity entropy, and unitary conductance, while the Bethe ansatz solution predicts a fully screened impurity, regular Fermi-liquid ground state, and zero conductance. We calculate the impurity entropy of the system as a function of the temperature using the hybridization-expansion continuous-time quantum Monte Carlo technique, which is a numerically exact stochastic method, and find excellent agreement with the numerical renormalization group results. We show that the origin of the unconventional behavior in this model is the odd-symmetry "dark state" on the dots.

  7. Heteronuclear 2D (1H-13C) MAS NMR Resolves the Electronic Structure of Coordinated Histidines in Light-Harvesting Complex II: Assessment of Charge Transfer and Electronic Delocalization Effect

    International Nuclear Information System (INIS)

    Matysik, Joerg; Boer, Ido de; Gast, Peter; Gorkom, Hans J. van; Groot, Huub J.M. de

    2004-01-01

    In a recent MAS NMR study, two types of histidine residues in the light-harvesting complex II (LH2) of Rhodopseudomonas acidophila were resolved: Type 1 (neutral) and Type 2 (positively charged) (Alia et al. J. Am. Chem. Soc.). The isotropic 13 C shifts of histidines coordinating to B850 BChl a are similar to fully positively charged histidine, while the 15 N shift anisotropy shows a predominantly neutral character. In addition the possibility that the ring currents are quenched by overlap in the superstructure of the complete ring of 18 B850 molecules in the LH2 complex could not be excluded. In the present work, by using two-dimensional heteronuclear ( 1 H- 13 C) dipolar correlation spectroscopy with phase-modulated Lee-Goldburg homonuclear 1 H decoupling applied during the t 1 period, a clear and unambiguous assignment of the protons of histidine interacting with the magnesium of a BChl a molecule is obtained and a significant ring current effect from B850 on the coordinating histidine is resolved. Using the ring current shift on 1 H, we refine the 13 C chemical shift assignment of the coordinating histidine and clearly distinguish the electronic structure of coordinating histidines from that of fully positively charged histidine. The DFT calculations corroborate that the coordinating histidines carry ∼0.2 electronic equivalent of positive charge in LH2. In addition, the data indicate that the ground state electronic structures of individual BChl a/His complexes is largely independent of supermolecular π interactions in the assembly of 18 B850 ring in LH2

  8. Transport studies in p-type double quantum well samples

    International Nuclear Information System (INIS)

    Hyndman, R.J.

    2000-01-01

    The motivation for the study of double quantum well samples is that the extra spatial degree of freedom can modify the ground state energies of the system, leading to new and interesting many body effects. Electron bi-layers have been widely studied but the work presented here is the first systematic study of transport properties of a p-type, double quantum well system. The samples, grown on the 311 plane, consisted of two 100A GaAs wells separated by a 30A AlAs barrier. The thin barrier in our structures, gives rise to very strong inter-layer Coulombic interactions but in contrast to electron double quantum well samples, tunnelling between the two wells is very weak. This is due to the large effective mass of holes compared with electrons. It is possible to accurately control the total density of a sample and the relative occupancy of each well using front and back gates. A systematic study of the magnetoresistance properties of the p-type bi-layers, was carried out at low temperatures and in high magnetic fields, for samples covering a range of densities. Considerable care was required to obtain reliable results as the samples were extremely susceptible to electrical shock and were prone to drift in density slowly over time. With balanced wells, the very low tunnelling in the p-type bi-layer leads to a complete absence of all odd integers in both resistance and thermopower except for the v=1 state, ( v 1/2 in each layer) where v is the total Landau level filling factor. Unlike other FQHE features the v=1 state strengthens with increased density as inter-layer interactions increase in strength over intra-layer interactions. The state is also destroyed at a critical temperature, which is much lower than the measured activation temperature. This is taken as evidence for a finite temperature phase transition predicted for the bi-layer v=1. From the experimental observations, we construct a phase diagram for the state, which agree closely with theoretical predictions

  9. Computer-automated tuning of semiconductor double quantum dots into the single-electron regime

    Energy Technology Data Exchange (ETDEWEB)

    Baart, T. A.; Vandersypen, L. M. K. [QuTech, Delft University of Technology, P.O. Box 5046, 2600 GA Delft (Netherlands); Kavli Institute of Nanoscience, Delft University of Technology, P.O. Box 5046, 2600 GA Delft (Netherlands); Eendebak, P. T. [QuTech, Delft University of Technology, P.O. Box 5046, 2600 GA Delft (Netherlands); Netherlands Organisation for Applied Scientific Research (TNO), P.O. Box 155, 2600 AD Delft (Netherlands); Reichl, C.; Wegscheider, W. [Solid State Physics Laboratory, ETH Zürich, 8093 Zürich (Switzerland)

    2016-05-23

    We report the computer-automated tuning of gate-defined semiconductor double quantum dots in GaAs heterostructures. We benchmark the algorithm by creating three double quantum dots inside a linear array of four quantum dots. The algorithm sets the correct gate voltages for all the gates to tune the double quantum dots into the single-electron regime. The algorithm only requires (1) prior knowledge of the gate design and (2) the pinch-off value of the single gate T that is shared by all the quantum dots. This work significantly alleviates the user effort required to tune multiple quantum dot devices.

  10. Oxide double quantum dot - an answer to the qubit problem?

    Science.gov (United States)

    Yarlagadda, Sudhakar; Dey, Amit

    We propose that oxide-based double quantum dots with only one electron (tunnelling between the dots) can be regarded as a qubit with little decoherence; these dots can possibly meet future challenges of miniaturization. The tunnelling of the eg electron between the dots and the attraction between the electron and the hole on adjacent dots can be modelled as an anisotropic Heisenberg interaction between two spins with the total z-component of the spins being zero. We study two anisotropically interacting spins coupled to optical phonons; we restrict our analysis to the regime of strong coupling to the environment, to the antiadiabatic region, and to the subspace with zero value for SzT (the z-component of the total spin). In the case where each spin is coupled to a different phonon bath, we assume that the system and the environment are initially uncorrelated (and form a simply separable state) in the polaronic frame of reference. By analyzing the polaron dynamics through a non-Markovian quantum master equation, we find that the system manifests a small amount of decoherence that decreases both with increasing nonadiabaticity and with enhancing strength of coupling g. Recently I got an invitation to visit Argonne National Lab from Jan./2106 to end of March/2016. I thought I would give a talk at APS March meeting. Please accept the submission.

  11. Resonant Tunneling in Photonic Double Quantum Well Heterostructures

    Directory of Open Access Journals (Sweden)

    Cox Joel

    2010-01-01

    Full Text Available Abstract Here, we study the resonant photonic states of photonic double quantum well (PDQW heterostructures composed of two different photonic crystals. The heterostructure is denoted as B/A/B/A/B, where photonic crystals A and B act as photonic wells and barriers, respectively. The resulting band structure causes photons to become confined within the wells, where they occupy discrete quantized states. We have obtained an expression for the transmission coefficient of the PDQW heterostructure using the transfer matrix method and have found that resonant states exist within the photonic wells. These resonant states occur in split pairs, due to a coupling between degenerate states shared by each of the photonic wells. It is observed that when the resonance energy lies at a bound photonic state and the two photonic quantum wells are far away from each other, resonant states appear in the transmission spectrum of the PDQW as single peaks. However, when the wells are brought closer together, coupling between bound photonic states causes an energy-splitting effect, and the transmitted states each have two peaks. Essentially, this means that the system can be switched between single and double transparent states. We have also observed that the total number of resonant states can be controlled by varying the width of the photonic wells, and the quality factor of transmitted peaks can be drastically improved by increasing the thickness of the outer photonic barriers. It is anticipated that the resonant states described here can be used to develop new types of photonic-switching devices, optical filters, and other optoelectronic devices.

  12. QCAD simulation and optimization of semiconductor double quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Nielsen, Erik; Gao, Xujiao; Kalashnikova, Irina; Muller, Richard Partain; Salinger, Andrew Gerhard; Young, Ralph Watson

    2013-12-01

    We present the Quantum Computer Aided Design (QCAD) simulator that targets modeling quantum devices, particularly silicon double quantum dots (DQDs) developed for quantum qubits. The simulator has three di erentiating features: (i) its core contains nonlinear Poisson, e ective mass Schrodinger, and Con guration Interaction solvers that have massively parallel capability for high simulation throughput, and can be run individually or combined self-consistently for 1D/2D/3D quantum devices; (ii) the core solvers show superior convergence even at near-zero-Kelvin temperatures, which is critical for modeling quantum computing devices; (iii) it couples with an optimization engine Dakota that enables optimization of gate voltages in DQDs for multiple desired targets. The Poisson solver includes Maxwell- Boltzmann and Fermi-Dirac statistics, supports Dirichlet, Neumann, interface charge, and Robin boundary conditions, and includes the e ect of dopant incomplete ionization. The solver has shown robust nonlinear convergence even in the milli-Kelvin temperature range, and has been extensively used to quickly obtain the semiclassical electrostatic potential in DQD devices. The self-consistent Schrodinger-Poisson solver has achieved robust and monotonic convergence behavior for 1D/2D/3D quantum devices at very low temperatures by using a predictor-correct iteration scheme. The QCAD simulator enables the calculation of dot-to-gate capacitances, and comparison with experiment and between solvers. It is observed that computed capacitances are in the right ballpark when compared to experiment, and quantum con nement increases capacitance when the number of electrons is xed in a quantum dot. In addition, the coupling of QCAD with Dakota allows to rapidly identify which device layouts are more likely leading to few-electron quantum dots. Very efficient QCAD simulations on a large number of fabricated and proposed Si DQDs have made it possible to provide fast feedback for design

  13. Modeling of anisotropic properties of double quantum rings by the terahertz laser field.

    Science.gov (United States)

    Baghramyan, Henrikh M; Barseghyan, Manuk G; Kirakosyan, Albert A; Ojeda, Judith H; Bragard, Jean; Laroze, David

    2018-04-18

    The rendering of different shapes of just a single sample of a concentric double quantum ring is demonstrated realizable with a terahertz laser field, that in turn, allows the manipulation of electronic and optical properties of a sample. It is shown that by changing the intensity or frequency of laser field, one can come to a new set of degenerated levels in double quantum rings and switch the charge distribution between the rings. In addition, depending on the direction of an additional static electric field, the linear and quadratic quantum confined Stark effects are observed. The absorption spectrum shifts and the additive absorption coefficient variations affected by laser and electric fields are discussed. Finally, anisotropic electronic and optical properties of isotropic concentric double quantum rings are modeled with the help of terahertz laser field.

  14. Optimal tunneling enhances the quantum photovoltaic effect in double quantum dots

    International Nuclear Information System (INIS)

    Wang, Chen; Cao, Jianshu; Ren, Jie

    2014-01-01

    We investigate the quantum photovoltaic effect in double quantum dots by applying the nonequilibrium quantum master equation. A drastic suppression of the photovoltaic current is observed near the open circuit voltage, which leads to a large filling factor. We find that there always exists an optimal inter-dot tunneling that significantly enhances the photovoltaic current. Maximal output power will also be obtained around the optimal inter-dot tunneling. Moreover, the open circuit voltage behaves approximately as the product of the eigen-level gap and the Carnot efficiency. These results suggest a great potential for double quantum dots as efficient photovoltaic devices

  15. Numerical design of RNnν symmetry-based RF pulse schemes for recoupling and decoupling of nuclear spin interactions at high MAS frequencies

    International Nuclear Information System (INIS)

    Herbst, Christian; Herbst, Jirada; Leppert, Joerg; Ohlenschlaeger, Oliver; Goerlach, Matthias; Ramachandran, Ramadurai

    2009-01-01

    An approach for the efficient implementation of RN n ν symmetry-based pulse schemes that are often employed for recoupling and decoupling of nuclear spin interactions in biological solid state NMR investigations is demonstrated at high magic-angle spinning frequencies. RF pulse sequences belonging to the RN n ν symmetry involve the repeated application of the pulse sandwich {R φ R -φ }, corresponding to a propagator U RF = exp(-i4φI z ), where φ = πν/N and R is typically a pulse that rotates the nuclear spins through 180 o about the x-axis. In this study, broadband, phase-modulated 180 o pulses of constant amplitude were employed as the initial 'R' element and the phase-modulation profile of this 'R' element was numerically optimised for generating RN n ν symmetry-based pulse schemes with satisfactory magnetisation transfer characteristics. At representative MAS frequencies, RF pulse sequences were implemented for achieving 13 C- 13 C double-quantum dipolar recoupling and through bond scalar coupling mediated chemical shift correlation and evaluated via numerical simulations and experimental measurements. The results from these investigations are presented here

  16. Recoupling and decoupling of nuclear spin interactions at high MAS frequencies: numerical design of CNnν symmetry-based RF pulse schemes

    International Nuclear Information System (INIS)

    Herbst, Christian; Herbst, Jirada; Kirschstein, Anika; Leppert, Joerg; Ohlenschlaeger, Oliver; Goerlach, Matthias; Ramachandran, Ramadurai

    2009-01-01

    The CN n ν class of RF pulse schemes, commonly employed for recoupling and decoupling of nuclear spin interactions in magic angle spinning solid state NMR studies of biological systems, involves the application of a basic 'C' element corresponding to an RF cycle with unity propagator. In this study, the design of CN n ν symmetry-based RF pulse sequences for achieving 13 C- 13 C double-quantum dipolar recoupling and through bond scalar coupling mediated 13 C- 13 C chemical shift correlation has been examined at high MAS frequencies employing broadband, constant-amplitude, phase-modulated basic 'C' elements. The basic elements were implemented as a sandwich of a small number of short pulses of equal duration with each pulse characterised by an RF phase value. The phase-modulation profile of the 'C' element was optimised numerically so as to generate efficient RF pulse sequences. The performances of the sequences were evaluated via numerical simulations and experimental measurements and are presented here

  17. Out-and-back {sup 13}C-{sup 13}C scalar transfers in protein resonance assignment by proton-detected solid-state NMR under ultra-fast MAS

    Energy Technology Data Exchange (ETDEWEB)

    Barbet-Massin, Emeline; Pell, Andrew J. [University of Lyon, CNRS/ENS Lyon/UCB Lyon 1, Centre de RMN a Tres Hauts Champs (France); Jaudzems, Kristaps [Latvian Institute of Organic Synthesis (Latvia); Franks, W. Trent; Retel, Joren S. [Leibniz-Institut fuer Molekulare Pharmakologie (Germany); Kotelovica, Svetlana; Akopjana, Inara; Tars, Kaspars [Biomedical Research and Study Center (Latvia); Emsley, Lyndon [University of Lyon, CNRS/ENS Lyon/UCB Lyon 1, Centre de RMN a Tres Hauts Champs (France); Oschkinat, Hartmut [Leibniz-Institut fuer Molekulare Pharmakologie (Germany); Lesage, Anne; Pintacuda, Guido, E-mail: guido.pintacuda@ens-lyon.fr [University of Lyon, CNRS/ENS Lyon/UCB Lyon 1, Centre de RMN a Tres Hauts Champs (France)

    2013-08-15

    We present here {sup 1}H-detected triple-resonance H/N/C experiments that incorporate CO-CA and CA-CB out-and-back scalar-transfer blocks optimized for robust resonance assignment in biosolids under ultra-fast magic-angle spinning (MAS). The first experiment, (H)(CO)CA(CO)NH, yields {sup 1}H-detected inter-residue correlations, in which we record the chemical shifts of the CA spins in the first indirect dimension while during the scalar-transfer delays the coherences are present only on the longer-lived CO spins. The second experiment, (H)(CA)CB(CA)NH, correlates the side-chain CB chemical shifts with the NH of the same residue. These high sensitivity experiments are demonstrated on both fully-protonated and 100 %-H{sup N} back-protonated perdeuterated microcrystalline samples of Acinetobacter phage 205 (AP205) capsids at 60 kHz MAS.

  18. Collective Behavior of a Spin-Aligned Gas of Interwell Excitons in Double Quantum Wells

    DEFF Research Database (Denmark)

    Larionov, A. V.; Bayer, M.; Hvam, Jørn Märcher

    2005-01-01

    The kinetics of a spin-aligned gas of interwell excitons in GaAs/AlGaAs double quantum wells (n–i–n heterostructure) is studied. The temperature dependence of the spin relaxation time for excitons, in which a photoexcited electron and hole are spatially separated between two adjacent quantum wells...

  19. Connection between noise and quantum correlations in a double quantum dot

    NARCIS (Netherlands)

    Bodoky, F.; Belzig, W.; Bruder, C.

    We investigate the current and noise characteristics of a double quantum dot system. The strong correlations induced by the Coulomb interaction and the Pauli principle create entangled two-electron states and lead to signatures in the transport properties. We show that the interaction parameter Ø,

  20. Correlation Effects on the Coupled Plasmon Modes of a Double Quantum Well

    DEFF Research Database (Denmark)

    Hill, N. P. R.; Nicholls, J. T.; Linfield, E. H.

    1997-01-01

    At temperatures comparable to the Fermi temperature, we have measured a plasmon enhanced Coulomb drag in a GaAs/AlGaAs double quantum well electron system. This measurement provides a probe of the many-body corrections to the coupled plasmon modes, and we present a detailed comparison between exp...

  1. A Ge/Si heterostructure nanowire-based double quantum dot with integrated charge sensor

    DEFF Research Database (Denmark)

    Hu, Yongjie; Churchill, Hugh; Reilly, David

    2007-01-01

    Coupled electron spins in semiconductor double quantum dots hold promise as the basis for solid-state qubits. To date, most experiments have used III-V materials, in which coherence is limited by hyperfine interactions. Ge/Si heterostructure nanowires seem ideally suited to overcome this limitati...

  2. Discrete quantum Fourier transform in coupled semiconductor double quantum dot molecules

    International Nuclear Information System (INIS)

    Dong Ping; Yang Ming; Cao Zhuoliang

    2008-01-01

    In this Letter, we present a physical scheme for implementing the discrete quantum Fourier transform in a coupled semiconductor double quantum dot system. The main controlled-R gate operation can be decomposed into many simple and feasible unitary transformations. The current scheme would be a useful step towards the realization of complex quantum algorithms in the quantum dot system

  3. Carbonaceous species (coke) characterization in zeolites by solid state {sup 13} C NMR; Caracterizacao de especies carbonaceas (coque) em zeolitos por RMN de {sup 13} C estado solido (CP/MAS)

    Energy Technology Data Exchange (ETDEWEB)

    Mota, Claudio J.A.; Menezes, Sonia C [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas

    1992-12-31

    This work applies solid state {sup 13} C NMR for characterization of carbonaceous species (coke) deposited on zeolites after contact with n-hexane at 370 deg C. The results have shown two types of carbon: saturated (sp{sup 3}) and unsaturated (sp{sup 2}) 4 refs., 4 tabs.

  4. Double-quantum homonuclear correlations of spin I=5/2 nuclei.

    Science.gov (United States)

    Iuga, Dinu

    2011-02-01

    The challenges associated with acquiring double-quantum homonuclear Nuclear Magnetic Resonance correlation spectra of half-integer quadrupolar nuclei are described. In these experiments the radio-frequency irradiation amplitude is necessarily weak in order to selectively excite the central transition. In this limit only one out of the 25 double-quantum coherences possible for two coupled spin I=5/2 nuclei is excited. An investigation of all the 25 two spins double quantum transitions reveals interesting effects such as a compensation of the first-order quadrupolar interaction between the two single quantum transitions involved in the double quantum coherence. In this paper a full numerical study of a hypothetical two spin I=5/2 system is used to show what happens when the RF amplitude during recoupling is increased. In principle this is advantageous, since the required double quantum coherence should build up faster, but in practice it also induces adiabatic passage transfer of population and coherence which impedes any build up. Finally an optimized rotary resonance recoupling (oR(3)) sequence is introduced in order to decrease these transfers. This sequence consists of a spin locking irradiation whose amplitude is reduced four times during one rotor period, and allows higher RF powers to be used during recoupling. The sequence is used to measure (27)Al DQ dipolar correlation spectra of Y(3)Al(5)O(12) (YAG) and gamma alumina (γAl(2)O(3)). The results prove that aluminium vacancies in gamma alumina mainly occur in the tetrahedral sites. Copyright © 2010 Elsevier Inc. All rights reserved.

  5. Anisotropy and Suppression of Spin-Orbit Interaction in a GaAs Double Quantum Dot

    Science.gov (United States)

    Hofmann, A.; Maisi, V. F.; Krähenmann, T.; Reichl, C.; Wegscheider, W.; Ensslin, K.; Ihn, T.

    2017-10-01

    The spin-flip tunneling rates are measured in GaAs-based double quantum dots by time-resolved charge detection. Such processes occur in the Pauli spin blockade regime with two electrons occupying the double quantum dot. Ways are presented for tuning the spin-flip tunneling rate, which on the one hand gives access to measuring the Rashba and Dresselhaus spin-orbit coefficients. On the other hand, they make it possible to turn on and off the effect of spin-orbit interaction with a high on/off ratio. The tuning is accomplished by choosing the alignment of the tunneling direction with respect to the crystallographic axes, as well as by choosing the orientation of the external magnetic field with respect to the spin-orbit magnetic field. Spin lifetimes of 10 s are achieved at a tunneling rate close to 1 kHz.

  6. Electron-longitudinal-acoustic-phonon scattering in double-quantum-dot based quantum gates

    International Nuclear Information System (INIS)

    Zhao Peiji; Woolard, Dwight L.

    2008-01-01

    We propose a nanostructure design which can significantly suppress longitudinal-acoustic-phonon-electron scattering in double-quantum-dot based quantum gates for quantum computing. The calculated relaxation rates vs. bias voltage exhibit a double-peak feature with a minimum approaching 10 5 s -1 . In this matter, the energy conservation law prohibits scattering contributions from phonons with large momenta; furthermore, increasing the barrier height between the double quantum dots reduces coupling strength between the dots. Hence, the joint action of the energy conservation law and the decoupling greatly reduces the scattering rates. The degrading effects of temperatures can be reduced simply by increasing the height of the barrier between the dots

  7. Anisotropy and Suppression of Spin-Orbit Interaction in a GaAs Double Quantum Dot.

    Science.gov (United States)

    Hofmann, A; Maisi, V F; Krähenmann, T; Reichl, C; Wegscheider, W; Ensslin, K; Ihn, T

    2017-10-27

    The spin-flip tunneling rates are measured in GaAs-based double quantum dots by time-resolved charge detection. Such processes occur in the Pauli spin blockade regime with two electrons occupying the double quantum dot. Ways are presented for tuning the spin-flip tunneling rate, which on the one hand gives access to measuring the Rashba and Dresselhaus spin-orbit coefficients. On the other hand, they make it possible to turn on and off the effect of spin-orbit interaction with a high on/off ratio. The tuning is accomplished by choosing the alignment of the tunneling direction with respect to the crystallographic axes, as well as by choosing the orientation of the external magnetic field with respect to the spin-orbit magnetic field. Spin lifetimes of 10 s are achieved at a tunneling rate close to 1 kHz.

  8. Magnetic Anticrossing of 1D Subbands in Coupled Ballistic Double Quantum Wires

    International Nuclear Information System (INIS)

    Blount, Mark A.; Moon, Jeong-Sun; Simmons, Jerry A.; Lyo, Sungkwun K.; Wendt, Joel R.; Reno, John L.

    2000-01-01

    We study the low-temperature in-plane magnetoconductance of vertically coupled double quantum wires. Using a novel flip-chip technique, the wires are defined by two pairs of mutually aligned split gates on opposite sides of a s 1 micron thick AlGaAs/GaAs double quantum well heterostructure. We observe quantized conductance steps due to each quantum well and demonstrate independent control of each ID wire. A broad dip in the magnetoconductance at -6 T is observed when a magnetic field is applied perpendicular to both the current and growth directions. This conductance dip is observed only when 1D subbands are populated in both the top and bottom constrictions. This data is consistent with a counting model whereby the number of subbands crossing the Fermi level changes with field due to the formation of an anticrossing in each pair of 1D subbands

  9. Tunneling conductance in superconductor-hybrid double quantum dots Josephson junction

    Science.gov (United States)

    Chamoli, Tanuj; Ajay

    2018-05-01

    The present work deals with the theoretical model study to analyse the tunneling conductance across a superconductor hybrid double quantum dots tunnel junction (S-DQD-S). Recently, there are many experimental works where the Josephson current across such nanoscopic junction is found to be dependent on nature of the superconducting electrodes, coupling of the hybrid double quantum dot's electronic states with the electronic states of the superconductors and nature of electronic structure of the coupled dots. For this, we have attempted a theoretical model containing contributions of BCS superconducting leads, magnetic coupled quantum dot states and coupling of superconducting leads with QDs. In order to include magnetic coupled QDs the contributions of competitive Kondo and Ruderman-Kittel- Kasuya-Yosida (RKKY) interaction terms are also introduced through many body effects in the model Hamiltonian at low temperatures (where Kondo temperature TK tunnel junctions. Tunneling conductance is proportional to DOS, hence we can analyse it's behaviour with the help of DOS.

  10. Relaxation of electron energy in the polar semiconductor double quantum dots

    Czech Academy of Sciences Publication Activity Database

    Král, Karel; Khás, Zdeněk; Zdeněk, Petr; Čerňanský, Marian; Lin, C. Y.

    2002-01-01

    Roč. 314, - (2002), s. 490-493 ISSN 0921-4526 R&D Projects: GA AV ČR IAA1010113; GA MŠk OC P5.20 Institutional research plan: CEZ:AV0Z1010914 Keywords : quantum dots * relaxation * double quantum dots * electron-photon interaction Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.609, year: 2002

  11. Charge sensing of a few-donor double quantum dot in silicon

    Energy Technology Data Exchange (ETDEWEB)

    Watson, T. F., E-mail: tfwatson15@gmail.com; Weber, B.; Büch, H.; Fuechsle, M.; Simmons, M. Y., E-mail: michelle.simmons@unsw.edu.au [Australian Research Council Centre of Excellence for Quantum Computation and Communication Technology, University of New South Wales, Sydney, New South Wales 2052 (Australia)

    2015-12-07

    We demonstrate the charge sensing of a few-donor double quantum dot precision placed with atomic resolution scanning tunnelling microscope lithography. We show that a tunnel-coupled single electron transistor (SET) can be used to detect electron transitions on both dots as well as inter-dot transitions. We demonstrate that we can control the tunnel times of the second dot to the SET island by ∼4 orders of magnitude by detuning its energy with respect to the first dot.

  12. Full counting statistics of level renormalization in electron transport through double quantum dots

    International Nuclear Information System (INIS)

    Luo Junyan; Shen Yu; Cen Gang; He Xiaoling; Wang Changrong; Jiao Hujun

    2011-01-01

    We examine the full counting statistics of electron transport through double quantum dots coupled in series, with particular attention being paid to the unique features originating from level renormalization. It is clearly illustrated that the energy renormalization gives rise to a dynamic charge blockade mechanism, which eventually results in super-Poissonian noise. Coupling of the double dots to an external heat bath leads to dephasing and relaxation mechanisms, which are demonstrated to suppress the noise in a unique way.

  13. Closed form solution for a double quantum well using Groebner basis

    Energy Technology Data Exchange (ETDEWEB)

    Acus, A [Institute of Theoretical Physics and Astronomy, Vilnius University, A Gostauto 12, LT-01108 Vilnius (Lithuania); Dargys, A, E-mail: dargys@pfi.lt [Center for Physical Sciences and Technology, Semiconductor Physics Institute, A Gostauto 11, LT-01108 Vilnius (Lithuania)

    2011-07-01

    Analytical expressions for the spectrum, eigenfunctions and dipole matrix elements of a square double quantum well (DQW) are presented for a general case when the potential in different regions of the DQW has different heights and the effective masses are different. This was achieved by using a Groebner basis algorithm that allowed us to disentangle the resulting coupled polynomials without explicitly solving the transcendental eigenvalue equation.

  14. States of an on-axis two-hydrogenic-impurity complex in concentric double quantum rings

    International Nuclear Information System (INIS)

    R-Fulla, M.; Marín, J.H.; Suaza, Y.A.; Duque, C.A.; Mora-Ramos, M.E.

    2014-01-01

    The energy structure of an on-axis two-donor system (D 2 0 ) confined in GaAs concentric double quantum rings under the presence of magnetic field and hydrostatic pressure was analyzed. Based on structural data for the double quantum ring morphology, a rigorous adiabatic procedure was implemented to separate the electrons' rapid in-plane motions from the slow rotational ones. A one-dimensional equation with an effective angular-dependent potential, which describes the two-electron rotations around the common symmetry axis of quantum rings was obtained. It was shown that D 2 0 complex characteristic features are strongly dependent on the quantum ring geometrical parameters. Besides, by changing the hydrostatic pressure and magnetic field strengths, it is possible to tune the D 2 0 energy structure. Our results are comparable to those previously reported for a single and negative ionized donor in a spherical quantum dot after a selective setting of the geometrical parameters of the structure. - Highlights: • We report the eigenenergies of a D 2 0 complex in concentric double quantum rings. • Our model is versatile enough to analyze the dissociation process D 2 0 →D 0 +D + +e − . • We compare the D 0 eigenenergies in horn toroidal and spherical shaped quantum dots. • We show the effects of hydrostatic pressure and magnetic field on the D 2 0 spectrum. • The use of hydrostatic pressure provides higher thermal stability to the D 2 0 complex

  15. Fano effect and Andreev bound states in T-shape double quantum dots

    International Nuclear Information System (INIS)

    Calle, A.M.; Pacheco, M.; Orellana, P.A.

    2013-01-01

    In this Letter, we investigate the transport through a T-shaped double quantum dot coupled to two normal metal leads left and right and a superconducting lead. Analytical expressions of Andreev transmission and local density of states of the system at zero temperature have been obtained. We study the role of the superconducting lead in the quantum interferometric features of the double quantum dot. We report for first time the Fano effect produced by Andreev bound states in a side quantum dot. Our results show that as a consequence of quantum interference and proximity effect, the transmission from normal to normal lead exhibits Fano resonances due to Andreev bound states. We find that this interference effect allows us to study the Andreev bound states in the changes in the conductance between two normal leads. - Highlights: • Transport properties of a double quantum dot coupled in T-shape configuration to conducting and superconducting leads are studied. • We report Fano antiresonances in the normal transmission due to the Andreev reflections in the superconducting lead. • We report for first time the Fano effect produced by Andreev bound states in a side quantum dot. • Fano effect allows us to study the Andreev bound states in the changes in the conductance between two normal leads. • Andreev bound states survives even for strong dot-superconductor coupling

  16. Identifying inter-residue resonances in crowded 2D {sup 13}C-{sup 13}C chemical shift correlation spectra of membrane proteins by solid-state MAS NMR difference spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Miao Yimin; Cross, Timothy A. [Florida State University, Department of Chemistry and Biochemistry (United States); Fu Riqiang, E-mail: rfu@magnet.fsu.edu [National High Magnet Field Lab (United States)

    2013-07-15

    The feasibility of using difference spectroscopy, i.e. subtraction of two correlation spectra at different mixing times, for substantially enhanced resolution in crowded two-dimensional {sup 13}C-{sup 13}C chemical shift correlation spectra is presented. With the analyses of {sup 13}C-{sup 13}C spin diffusion in simple spin systems, difference spectroscopy is proposed to partially separate the spin diffusion resonances of relatively short intra-residue distances from the longer inter-residue distances, leading to a better identification of the inter-residue resonances. Here solid-state magic-angle-spinning NMR spectra of the full length M2 protein embedded in synthetic lipid bilayers have been used to illustrate the resolution enhancement in the difference spectra. The integral membrane M2 protein of Influenza A virus assembles as a tetrameric bundle to form a proton-conducting channel that is activated by low pH and is essential for the viral lifecycle. Based on known amino acid resonance assignments from amino acid specific labeled samples of truncated M2 sequences or from time-consuming 3D experiments of uniformly labeled samples, some inter-residue resonances of the full length M2 protein can be identified in the difference spectra of uniformly {sup 13}C labeled protein that are consistent with the high resolution structure of the M2 (22-62) protein (Sharma et al., Science 330(6003):509-512, 2010)

  17. States of an on-axis two-hydrogenic-impurity complex in concentric double quantum rings

    Energy Technology Data Exchange (ETDEWEB)

    R-Fulla, M., E-mail: marlonfulla@yahoo.com [Escuela de Física, Universidad Nacional de Colombia, A.A. 3840, Medellín (Colombia); Institución Universitaria Pascual Bravo, A.A. 6564, Medellín (Colombia); Marín, J.H.; Suaza, Y.A. [Escuela de Física, Universidad Nacional de Colombia, A.A. 3840, Medellín (Colombia); Duque, C.A. [Grupo de Materia Condensada-U de A, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia, calle 70 No. 52-21, Medellín (Colombia); Mora-Ramos, M.E. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, CP 62209, Cuernavaca, Morelos (Mexico)

    2014-06-13

    The energy structure of an on-axis two-donor system (D{sub 2}{sup 0}) confined in GaAs concentric double quantum rings under the presence of magnetic field and hydrostatic pressure was analyzed. Based on structural data for the double quantum ring morphology, a rigorous adiabatic procedure was implemented to separate the electrons' rapid in-plane motions from the slow rotational ones. A one-dimensional equation with an effective angular-dependent potential, which describes the two-electron rotations around the common symmetry axis of quantum rings was obtained. It was shown that D{sub 2}{sup 0} complex characteristic features are strongly dependent on the quantum ring geometrical parameters. Besides, by changing the hydrostatic pressure and magnetic field strengths, it is possible to tune the D{sub 2}{sup 0} energy structure. Our results are comparable to those previously reported for a single and negative ionized donor in a spherical quantum dot after a selective setting of the geometrical parameters of the structure. - Highlights: • We report the eigenenergies of a D{sub 2}{sup 0} complex in concentric double quantum rings. • Our model is versatile enough to analyze the dissociation process D{sub 2}{sup 0}→D{sup 0}+D{sup +}+e{sup −}. • We compare the D{sup 0} eigenenergies in horn toroidal and spherical shaped quantum dots. • We show the effects of hydrostatic pressure and magnetic field on the D{sub 2}{sup 0} spectrum. • The use of hydrostatic pressure provides higher thermal stability to the D{sub 2}{sup 0} complex.

  18. Interplay of coupling and superradiant emission in the optical response of a double quantum dot

    Science.gov (United States)

    Sitek, Anna; Machnikowski, Paweł

    2009-09-01

    We study theoretically the optical response of a double quantum dot structure to an ultrafast optical excitation. We show that the interplay of a specific type of coupling between the dots and their collective interaction with the radiative environment leads to very characteristic features in the time-resolved luminescence as well as in the absorption spectrum of the system. For a sufficiently strong coupling, these effects survive even if the transition energy mismatch between the two dots exceeds by far the emission linewidth.

  19. Controllable optical bistability and multistability in asymmetric double quantum wells via spontaneously generated coherence

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yuan; Deng, Li [Department of Applied Physics, East China Jiaotong University, Nanchang, 330013 (China); Chen, Aixi, E-mail: aixichen@ecjtu.jx.cn [Department of Applied Physics, East China Jiaotong University, Nanchang, 330013 (China); Institute for Quantum Computing, University of Waterloo, Ontario N2L 3G1 (Canada)

    2015-02-15

    We investigate the nonlinear optical phenomena of the optical bistability and multistability via spontaneously generated coherence in an asymmetric double quantum well structure coupled by a weak probe field and a controlling field. It is shown that the threshold and hysteresis cycle of the optical bistability can be conveniently controlled only by adjusting the intensity of the SGC or the controlling field. Moreover, switching between optical bistability and multistability can be achieved. These studies may have practical significance for the preparation of optical bistable switching device.

  20. Controllable optical bistability and multistability in asymmetric double quantum wells via spontaneously generated coherence

    International Nuclear Information System (INIS)

    Chen, Yuan; Deng, Li; Chen, Aixi

    2015-01-01

    We investigate the nonlinear optical phenomena of the optical bistability and multistability via spontaneously generated coherence in an asymmetric double quantum well structure coupled by a weak probe field and a controlling field. It is shown that the threshold and hysteresis cycle of the optical bistability can be conveniently controlled only by adjusting the intensity of the SGC or the controlling field. Moreover, switching between optical bistability and multistability can be achieved. These studies may have practical significance for the preparation of optical bistable switching device

  1. Manipulative Properties of Asymmetric Double Quantum Dots via Laser and Gate Voltage

    International Nuclear Information System (INIS)

    Shun-Cai, Zhao; Zheng-Dong, Liu

    2009-01-01

    We present a density matrix approach for the theoretical description of an asymmetric double quantum dot (QD) system. The results show that the properties of gain, absorption and dispersion of the double QD system, the population of the state with one hole in one dot and an electron in another dot transferred by tunneling can be manipulated by a laser pulse or gate voltage. Our scheme may demonstrate the possibility of electro-optical manipulation of quantum systems. (condensed matter: electronicstructure, electrical, magnetic, and opticalproperties)

  2. Anisotropic Pauli Spin Blockade of Holes in a GaAs Double Quantum Dot

    Science.gov (United States)

    Wang, Qingwen; Klochan, Oleh; Hung, Jo-Tzu; Culcer, Dimitrie; Farrer, Ian; Ritchie, David; Hamilton, Alex

    Electrically defined semiconductor quantum dots are appealing systems for spin manipulation and quantum information processing. Thanks to the weak hyperfine interaction and the strong spin-orbit interaction, heavy-holes in GaAs are promising candidates for all-electrical spin manipulation. However, making stable quantum dots in GaAs has only become possible recently, mainly because of difficulties in device fabrication and device stability. Here we present electrical transport measurements of heavy-holes in a lateral double quantum dot based on a GaAs /AlxGa1 - x As heterostructure. We observe clear Pauli spin blockade and show that the lifting of the spin blockade by an external magnetic field is extremely anisotropic. Numerical calculations of heavy-hole transport through a double quantum dot in the presence of strong spin-orbit interaction demonstrate quantitative agreement with experimental results, which indicates that the observed anisotropy can be explained by the anisotropic hole g-factor and the surface Dresselhaus spin-orbit coupling.

  3. Charge Dynamics and Spin Blockade in a Hybrid Double Quantum Dot in Silicon

    Directory of Open Access Journals (Sweden)

    Matias Urdampilleta

    2015-08-01

    Full Text Available Electron spin qubits in silicon, whether in quantum dots or in donor atoms, have long been considered attractive qubits for the implementation of a quantum computer because of silicon’s “semiconductor vacuum” character and its compatibility with the microelectronics industry. While donor electron spins in silicon provide extremely long coherence times and access to the nuclear spin via the hyperfine interaction, quantum dots have the complementary advantages of fast electrical operations, tunability, and scalability. Here, we present an approach to a novel hybrid double quantum dot by coupling a donor to a lithographically patterned artificial atom. Using gate-based rf reflectometry, we probe the charge stability of this double quantum-dot system and the variation of quantum capacitance at the interdot charge transition. Using microwave spectroscopy, we find a tunnel coupling of 2.7 GHz and characterize the charge dynamics, which reveals a charge T_{2}^{*} of 200 ps and a relaxation time T_{1} of 100 ns. Additionally, we demonstrate a spin blockade at the inderdot transition, opening up the possibility to operate this coupled system as a singlet-triplet qubit or to transfer a coherent spin state between the quantum dot and the donor electron and nucleus.

  4. Electron transport in a double quantum ring: Evidence of an AND gate

    International Nuclear Information System (INIS)

    Maiti, Santanu K.

    2009-01-01

    We explore AND gate response in a double quantum ring where each ring is threaded by a magnetic flux φ. The double quantum ring is attached symmetrically to two semi-infinite one-dimensional metallic electrodes and two gate voltages, namely, V a and V b , are applied, respectively, in the lower arms of the two rings which are treated as two inputs of the AND gate. The system is described in the tight-binding framework and the calculations are done using the Green's function formalism. Here we numerically compute the conductance-energy and current-voltage characteristics as functions of the ring-to-electrode coupling strengths, magnetic flux and gate voltages. Our study suggests that, for a typical value of the magnetic flux φ=φ 0 /2 (φ 0 =ch/e, the elementary flux-quantum) a high output current (1) (in the logical sense) appears only if both the two inputs to the gate are high (1), while if neither or only one input to the gate is high (1), a low output current (0) results. It clearly demonstrates the AND gate behavior and this aspect may be utilized in designing an electronic logic gate.

  5. Controlled release of stored pulses in a double-quantum-well structure

    International Nuclear Information System (INIS)

    Carreno, F; Anton, M A

    2009-01-01

    We show that an asymmetric double-quantum-well structure can operate as an optical memory. The double quantum wells are modelled like an atomic ensemble of four-level atoms in the Λ-V-type configuration with vacuum-induced coherence arising from resonant tunnelling through the ultra-thin potential energy barrier between the wells. A weak quantum field connects the ground level with the two upper levels and an auxiliary classical control field connects the intermediate level with the upper levels. The quantum field can be mapped into two channels. One channel results from the adiabatic change of the control field which maps the incoming quantum field into the coherence of the two lower levels like in a Λ-type atomic ensemble. The other channel results from the mapping of the quantum field into a combination of coherences between the two upper levels and the ground level, and it is allowed by the adiabatic change of the upper level splitting via an external voltage. The possibility of releasing multiple pulses from the medium resulting from the existence of a non-evolving component of the two-channel memory is shown. A physical picture has been developed providing an explanation of the performance of the device.

  6. E/Z MAS demonstration

    International Nuclear Information System (INIS)

    Boor, M.G.; Hurford, J.M.; Landry, R.P.; Martinez, B.J.; Solem, A.M.; Whiteson, R.; Zardecki, A.

    1998-01-01

    Los Alamos National Laboratory has developed E/Z MAS, a new generation nuclear material accountability application based on the latest technology and designed for facilities required to track nuclear materials with a simple-to-use interface. E/Z MAS is based on years of experience spent developing nuclear material accounting systems. E/Z MAS uses a modern relational database with a web server and enables users on a classified local area network to interact with the database with web browsers. The E/Z MAS Demonstration poster session demonstrates the E/Z MAS functions required by an operational nuclear facility to track material as it enters and leaves a facility and to account for the material as it moves through a process. The generation of internal facility reports and external reports for the Russian Federal system will be demonstrated. Bar-code readers will be used to demonstrate the ability of EZ MAS to automate certain functions, such as physical inventories at facilities

  7. Controlled high-fidelity navigation in the charge stability diagram of a double quantum dot

    International Nuclear Information System (INIS)

    Coden, Diego S Acosta; Romero, Rodolfo H; Räsänen, Esa

    2015-01-01

    We propose an efficient control protocol for charge transfer in a double quantum dot. We consider numerically a two-dimensional model system, where the quantum dots are subjected to time-dependent electric fields corresponding to experimental gate voltages. Our protocol enables navigation in the charge stability diagram from a state to another through controllable variation of the fields. We show that the well-known adiabatic Landau–Zener transition—when supplemented with a time-dependent field tailored with optimal control theory—can remarkably improve the transition speed. The results also lead to a simple control scheme obtained from the experimental charge stability diagram that requires only a single parameter. Eventually, we can achieve the ultrafast performance of the composite pulse protocol that allows the system to be driven at the quantum speed limit. (paper)

  8. Efficient dipolar double quantum filtering under magic angle spinning without a (1)H decoupling field.

    Science.gov (United States)

    Courtney, Joseph M; Rienstra, Chad M

    2016-08-01

    We present a systematic study of dipolar double quantum (DQ) filtering in (13)C-labeled organic solids over a range of magic-angle spinning rates, using the SPC-n recoupling sequence element with a range of n symmetry values from 3 to 11. We find that efficient recoupling can be achieved for values n⩾7, provided that the (13)C nutation frequency is on the order of 100kHz or greater. The decoupling-field dependence was investigated and explicit heteronuclear decoupling interference conditions identified. The major determinant of DQ filtering efficiency is the decoupling interference between (13)C and (1)H fields. For (13)C nutation frequencies greater than 75kHz, optimal performance is observed without an applied (1)H field. At spinning rates exceeding 20kHz, symmetry conditions as low as n=3 were found to perform adequately. Copyright © 2016 Elsevier Inc. All rights reserved.

  9. Generation and detection of spin polarization in parallel coupled double quantum dots connected to four terminals

    International Nuclear Information System (INIS)

    An, Xing-Tao; Mu, Hui-Ying; Li, Yu-Xian; Liu, Jian-Jun

    2011-01-01

    A four-terminal parallel double quantum dots (QDs) device is proposed to generate and detect the spin polarization in QDs. It is found that the spin accumulation in QDs and the spin-polarized currents in the upper and down leads can be generated when a bias voltage is applied between the left and right leads. It is more interesting that the spin polarization in the QDs can be detected using the upper and down leads. Moreover, the direction and magnitude of the spin polarization in the QDs, and in the upper and down leads can be tuned by the energy levels of QDs and the bias. -- Highlights: → The spin polarization in the quantum dots can be generated and controlled. → The spin polarization in quantum dots can be detected by the nonferromagnetic leads. → The system our studied is a discrete level spin Hall system.

  10. Electron spin resonance and spin-valley physics in a silicon double quantum dot.

    Science.gov (United States)

    Hao, Xiaojie; Ruskov, Rusko; Xiao, Ming; Tahan, Charles; Jiang, HongWen

    2014-05-14

    Silicon quantum dots are a leading approach for solid-state quantum bits. However, developing this technology is complicated by the multi-valley nature of silicon. Here we observe transport of individual electrons in a silicon CMOS-based double quantum dot under electron spin resonance. An anticrossing of the driven dot energy levels is observed when the Zeeman and valley splittings coincide. A detected anticrossing splitting of 60 MHz is interpreted as a direct measure of spin and valley mixing, facilitated by spin-orbit interaction in the presence of non-ideal interfaces. A lower bound of spin dephasing time of 63 ns is extracted. We also describe a possible experimental evidence of an unconventional spin-valley blockade, despite the assumption of non-ideal interfaces. This understanding of silicon spin-valley physics should enable better control and read-out techniques for the spin qubits in an all CMOS silicon approach.

  11. Phase locking of a semiconductor double-quantum-dot single-atom maser

    Science.gov (United States)

    Liu, Y.-Y.; Hartke, T. R.; Stehlik, J.; Petta, J. R.

    2017-11-01

    We experimentally study the phase stabilization of a semiconductor double-quantum-dot (DQD) single-atom maser by injection locking. A voltage-biased DQD serves as an electrically tunable microwave frequency gain medium. The statistics of the maser output field demonstrate that the maser can be phase locked to an external cavity drive, with a resulting phase noise L =-99 dBc/Hz at a frequency offset of 1.3 MHz. The injection locking range, and the phase of the maser output relative to the injection locking input tone are in good agreement with Adler's theory. Furthermore, the electrically tunable DQD energy level structure allows us to rapidly switch the gain medium on and off, resulting in an emission spectrum that resembles a frequency comb. The free running frequency comb linewidth is ≈8 kHz and can be improved to less than 1 Hz by operating the comb in the injection locked regime.

  12. Noise spectrum of quantum transport through double quantum dots: Renormalization and non-Markovian effects

    Directory of Open Access Journals (Sweden)

    Pengqin Shi

    2016-09-01

    Full Text Available Based on the time-nonlocal particle number-resolved master equation, we investigate the sequential electron transport through the interacting double quantum dots. Our calculations show that there exists the effect of energy renormalization in the dispersion of the bath interaction spectrum and it is sensitive to the the bandwidth of the bath. This effect would strongly affect the stationary current and its zero-frequency shot noise for weak inter-dot coherent coupling strength, but for strong inter-dot coupling regime, it is negligible due to the strong intrinsic Rabi coherent dynamics. Moreover, the possible observable effects of the energy renormalization in the noise spectrum are also investigated through the Rabi coherence signal. Finally, the non-Markovian effect is manifested in the finite-frequency noise spectrum with the appearance of quasisteps, and the magnitude of these quasisteps are modified by the dispersion function.

  13. Phonon effects on the radiative recombination of excitons in double quantum dots

    Science.gov (United States)

    Karwat, Paweł; Sitek, Anna; Machnikowski, Paweł

    2011-11-01

    We study theoretically the radiative recombination of excitons in double quantum dots in the presence of carrier-phonon coupling. We show that the phonon-induced pure dephasing effects and transitions between the exciton states strongly modify the spontaneous emission process and make it sensitive to temperature, which may lead to nonmonotonic temperature dependence of the time-resolved luminescence. We show also that, under specific resonance conditions, the biexcitonic interband polarization can be coherently transferred to the excitonic one, leading to an extended lifetime of the total coherent polarization, which is reflected in the nonlinear optical spectrum of the system. We study the stability of this effect against phonon-induced decoherence.

  14. Spin-orbit effects in carbon-nanotube double quantum dots

    DEFF Research Database (Denmark)

    Weiss, S; Rashba, E I; Kuemmeth, Ferdinand

    2010-01-01

    We study the energy spectrum of symmetric double quantum dots in narrow-gap carbon nanotubes with one and two electrostatically confined electrons in the presence of spin-orbit and Coulomb interactions. Compared to GaAs quantum dots, the spectrum exhibits a much richer structure because of the spin...... between the dots. For the two-electron regime, the detailed structure of the spin-orbit split energy spectrum is investigated as a function of detuning between the quantum dots in a 22-dimensional Hilbert space within the framework of a single-longitudinal-mode model. We find a competing effect......-orbit interaction that couples the electron's isospin to its real spin through two independent coupling constants. In a single dot, both constants combine to split the spectrum into two Kramers doublets while the antisymmetric constant solely controls the difference in the tunneling rates of the Kramers doublets...

  15. Electron-nuclear interaction in 13C nanotube double quantum dots

    DEFF Research Database (Denmark)

    Churchill, H O H; Bestwick, A J; Harlow, J W

    2009-01-01

    For coherent electron spins, hyperfine coupling to nuclei in the host material can either be a dominant source of unwanted spin decoherence or, if controlled effectively, a resource enabling storage and retrieval of quantum information. To investigate the effect of a controllable nuclear...... environment on the evolution of confined electron spins, we have fabricated and measured gate-defined double quantum dots with integrated charge sensors made from single-walled carbon nanotubes with a variable concentration of 13C (nuclear spin I=1/2) among the majority zero-nuclear-spin 12C atoms. We observe...... strong isotope effects in spin-blockaded transport, and from the magnetic field dependence estimate the hyperfine coupling in 13C nanotubes to be of the order of 100 ¿µeV, two orders of magnitude larger than anticipated. 13C-enhanced nanotubes are an interesting system for spin-based quantum information...

  16. Hot electron and real space transfer in double-quantum-well structures

    International Nuclear Information System (INIS)

    Okuno, Eiichi; Sawaki, Nobuhiko; Akasaki, Isamu; Kano, Hiroyuki; Hashimoto, Masafumi.

    1991-01-01

    The hot electron phenomena and real space transfer (RST) effect are studied in GaAs/AlGaAs double-quantum-well (DQW) structures, in which we have two kind of quantum wells with different widths. The drift velocity and the electron temperature at liquid helium temperature are investigated as a function of the external electric field applied parallel to the heterointerface. By increasing the field, the electron temperature rises and reaches a plateau in the intermediate region, followed by further rise in the high-field region. The appearance of the plateau is attributed to the RST effect between the two quantum wells. The threshold field for the appearance of the plateau is determined by the difference energy between the quantized levels in two wells. The energy loss rate as a function of the electron temperature indicates that the RST is assisted by LO phonon scattering. (author)

  17. Cavity-photon-switched coherent transient transport in a double quantum waveguide

    Energy Technology Data Exchange (ETDEWEB)

    Abdullah, Nzar Rauf, E-mail: nra1@hi.is; Gudmundsson, Vidar, E-mail: vidar@raunvis.hi.is [Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik (Iceland); Tang, Chi-Shung [Department of Mechanical Engineering, National United University, 1, Lienda, 36003 Miaoli, Taiwan (China); Manolescu, Andrei [School of Science and Engineering, Reykjavik University, Menntavegur 1, IS-101 Reykjavik (Iceland)

    2014-12-21

    We study a cavity-photon-switched coherent electron transport in a symmetric double quantum waveguide. The waveguide system is weakly connected to two electron reservoirs, but strongly coupled to a single quantized photon cavity mode. A coupling window is placed between the waveguides to allow electron interference or inter-waveguide transport. The transient electron transport in the system is investigated using a quantum master equation. We present a cavity-photon tunable semiconductor quantum waveguide implementation of an inverter quantum gate, in which the output of the waveguide system may be selected via the selection of an appropriate photon number or “photon frequency” of the cavity. In addition, the importance of the photon polarization in the cavity, that is, either parallel or perpendicular to the direction of electron propagation in the waveguide system is demonstrated.

  18. Effects of Magnetic Field on the Valence Bond Property of the Double-Quantum-Dot Molecule

    Institute of Scientific and Technical Information of China (English)

    王立民; 罗莹; 马本堃

    2002-01-01

    The effects of the magnetic field on the valence bond property of the double-quantum-dot molecule are numerically studied by the finite element method and perturbation approach because of the absence of cylindrical symmetry in the horizontally coupled dots. The calculation results show that the energy value of the ground state changes differently from that of the first excited state with increasing magnetic field strength, and they cross under a certain magnetic field. The increasing magnetic field makes the covalent bond state change into an ionic bond state, which agrees qualitatively with experimental results and makes ionic bond states remain. The oscillator strength of transition between covalent bond states decreases distinctly with the increasing magnetic field strength, when the molecule is irradiated by polarized light. Such a phenomenon is possibly useful for actual applications.

  19. Crossover from negative to positive magnetoresistance in the double quantum well system with different starting disorder

    International Nuclear Information System (INIS)

    Kannan, E S; Karamad, M; Kim, Gil-Ho; Farrer, I; Ritchie, D A

    2010-01-01

    Magnetotransport measurements were performed in two widely separated double quantum well systems with different starting disorders. In the weak magnetic field regime, a crossover from negative to positive magnetoresistance in the longitudinal resistivity was observed in the system with weak disorder when the electron densities in the neighboring wells were significantly unbalanced. The crossover was found to be the result of the exchange-energy-assisted interactions between the electrons occupying the lowest subbands in the neighboring wells. In the case of the system with strong disorder short range scattering dominated the scattering process and no such transition in longitudinal resistivity in the low magnetic field regime was observed. However, at high magnetic fields, sharp peaks were observed in the Hall resistance due to the interaction between the edge states in the quantum Hall regime.

  20. Magnetospectroscopy of symmetric and anti-symmetric states in double quantum wells

    Science.gov (United States)

    Marchewka, M.; Sheregii, E. M.; Tralle, I.; Ploch, D.; Tomaka, G.; Furdak, M.; Kolek, A.; Stadler, A.; Mleczko, K.; Zak, D.; Strupinski, W.; Jasik, A.; Jakiela, R.

    2008-02-01

    The experimental results obtained for magnetotransport in the InGaAs/InAlAs double quantum well (DQW) structures of two different shapes of wells are reported. A beating effect occurring in the Shubnikov-de Haas (SdH) oscillations was observed for both types of structures at low temperatures in the parallel transport when the magnetic field was perpendicular to the layers. An approach for the calculation of the Landau level energies for DQW structures was developed and then applied to the analysis and interpretation of the experimental data related to the beating effect. We also argue that in order to account for the observed magnetotransport phenomena (SdH and integer quantum Hall effect), one should introduce two different quasi-Fermi levels characterizing two electron subsystems regarding the symmetry properties of their states, symmetric and anti-symmetric ones, which are not mixed by electron-electron interaction.

  1. Dynamical entanglement formation and dissipation effects in two double quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Contreras-Pulido, L D [Centro de Investigacion CientIfica y de Educacion Superior de Ensenada, Apartado Postal 2732, Ensenada, BC 22860 (Mexico); Rojas, F [Departamento de Fisica Teorica, Centro de Ciencias de la Materia Condensada, Universidad Nacional Autonoma de Mexico, Ensenada, Baja California 22800 (Mexico)

    2006-11-01

    We study the static and dynamic formation of entanglement in charge states of a two double quantum dot array with two mobile electrons under the effect of an external driving field. We include dissipation via contact with a phonon bath. By using the density matrix formalism and an open quantum system approach, we describe the dynamical behaviour of the charge distribution (polarization), concurrence (measure of the degree of entanglement) and Bell state probabilities (two qubit states with maximum entanglement) of such a system, including the role of dot asymmetry and temperature effects. Our results show that it is possible to obtain entangled states as well as a most probable Bell state, which can be controlled by the driving field. We also evaluate how the entanglement formation based on charge states deteriorates as the temperature or asymmetry increases.

  2. Pauli-spin blockade in a vertical double quantum dot holding two to five electrons

    International Nuclear Information System (INIS)

    Kodera, T; Arakawa, Y; Tarucha, S; Ono, K; Amaha, S

    2009-01-01

    We use a vertical double quantum dot (QD) to study spin blockade (SB) for the two-to five-electron states. SB observed for the two- and four-electron states is both assigned to Pauli exclusion with formation of a spin triplet state, and lifted by singlet-triplet admixing due to fluctuating nuclear field. SB observed for the five-electron state is caused by combined Pauli effect and Hund's rule. We observe a hysteretic behavior of the SB leakage current for up and down sweep of magnetic field, and argue that SB and its lifting by hyperfine interaction are subtle with the spin configuration and modified depending on the inter-dot detuning and number of electrons.

  3. Detection of single electron spin resonance in a double quantum dota)

    Science.gov (United States)

    Koppens, F. H. L.; Buizert, C.; Vink, I. T.; Nowack, K. C.; Meunier, T.; Kouwenhoven, L. P.; Vandersypen, L. M. K.

    2007-04-01

    Spin-dependent transport measurements through a double quantum dot are a valuable tool for detecting both the coherent evolution of the spin state of a single electron, as well as the hybridization of two-electron spin states. In this article, we discuss a model that describes the transport cycle in this regime, including the effects of an oscillating magnetic field (causing electron spin resonance) and the effective nuclear fields on the spin states in the two dots. We numerically calculate the current flow due to the induced spin flips via electron spin resonance, and we study the detector efficiency for a range of parameters. The experimental data are compared with the model and we find a reasonable agreement.

  4. Quantum spin and charge pumping through double quantum dots with ferromagnetic leads

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Hui, E-mail: hpan@buaa.edu.cn [Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191 (China); Key Laboratory of Micro-Nano Measurement-Manipulation and Physics (Ministry of Education), Beihang University, Beijing 100191 (China); Chen, Ziyu; Zhao, Sufen [Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191 (China); Lue, Rong [Department of Physics, Tsinghua University, Beijing 100084 (China)

    2011-06-06

    The pumping of electrons through double quantum dots (DQDs) attached to ferromagnetic leads have been theoretically investigated by using the nonequilibrium Green's function method. It is found that an oscillating electric field applied to the quantum dot may give rise to the pumped charge and spin currents. In the case that both leads are ferromagnet, a pure spin current can be generated in the antiparallel magnetization configuration, where no net charge current exists. The possibility of manipulating the pumped spin current is explored by tuning the dot level and the ac field. By making use of various tunings, the magnitude and direction of the pumped spin current can be well controlled. For the case that only one lead is ferromagnetic, both of the charge and spin currents can be pumped and flow in opposite directions on the average. The control of the magnitude and direction of the pumped charge and spin currents is also discussed by means of the magnetic flux threading through the DQD ring. -- Highlights: → We theoretically investigate the pumping of electrons through double quantum dots attached to ferromagnetic leads. → An oscillating electric field applied to the quantum dot may give rise to the pumped charge and spin currents. → When both leads are ferromagnet, a pure spin current can be generated in the antiparallel magnetization configuration. → By making use of various tunings, the magnitude and direction of the pumped spin current can be well controlled. → When only one lead is ferromagnetic, both of the charge and spin currents can be pumped and flow in opposite directions.

  5. Phase modulation of mid-infrared radiation in double-quantum-well structures under a lateral electric field

    Energy Technology Data Exchange (ETDEWEB)

    Balagula, R. M.; Vinnichenko, M. Ya.; Makhov, I. S.; Sofronov, A. N., E-mail: sofronov@rphf.spbstu.ru; Firsov, D. A.; Vorobjev, L. E. [Peter the Great St. Petersburg Polytechnic University (Russian Federation)

    2017-03-15

    The modulation of polarized radiation by GaAs/AlGaAs structures with tunnel-coupled double quantum wells in a strong lateral electric field is studied. The spectra of the variation in the refractive index under a lateral electric field in the vicinity of the intersubband resonance are experimentally investigated.

  6. TiO{sub 2} colloidal nanocrystals surface modification by V{sub 2}O{sub 5} species: Investigation by {sup 47,49}Ti MAS-NMR and H{sub 2}, CO and NO{sub 2} sensing properties

    Energy Technology Data Exchange (ETDEWEB)

    Epifani, Mauro, E-mail: mauro.epifani@le.imm.cnr.it [Consiglio Nazionale delle Ricerche—Istituto per la Microelettronica e Microsistemi (CNR–IMM), via Monteroni c/o Campus Universitario, I-73100 Lecce (Italy); Comini, Elisabetta [SENSOR Lab, Department of Information Engineering, Brescia University and CNR-INO, via Valotti 9, 25133 Brescia (Italy); Díaz, Raül [Electrochemical Processes Unit, IMDEA Energy Institute, Avda. Ramón de la Sagra 3, 28935 Móstoles (Spain); Force, Carmen [NMR Unit, Centro de Apoyo Tecnológico, Universidad Rey Juan Carlos, c/Tulipán, s/n, 28933 Móstoles (Spain); Siciliano, Pietro [Consiglio Nazionale delle Ricerche—Istituto per la Microelettronica e Microsistemi (CNR–IMM), via Monteroni c/o Campus Universitario, I-73100 Lecce (Italy); Faglia, Guido [SENSOR Lab, Department of Information Engineering, Brescia University and CNR-INO, via Valotti 9, 25133 Brescia (Italy)

    2015-10-01

    Highlights: • Novel sensing architecture is presented, made by V{sub 2}O{sub 5} modification of TiO{sub 2} surface. • MAS NMR techniques are a powerful tool for studying the influence of the V{sub 2}O{sub 5} layer. • The V{sub 2}O{sub 5} surface deposition enhanced the adsorption properties with respect to pure TiO{sub 2}. - Abstract: TiO{sub 2} and TiO{sub 2}–V{sub 2}O{sub 5} nanocrystals were prepared by coupling sol–gel and solvothermal methods, followed by heat-treatment at 400 °C, after which the mean nanocrystal size was about 5 nm. The materials were characterized by X-ray diffraction, transmission electron microscopy and solid state nuclear magnetic resonance spectroscopy. It was shown that while the TiO{sub 2} phase was always anatase even after heat-treatment at 500 °C, the presence of the vanadium oxide species enhanced the surface re-configuration of the Ti ions. Hence the coordination environment of surface Ti atoms was drastically changed, by formation of further bonds and imposition of a given local geometry. The final hypothesis was that in pure titania surface rearrangement occurs, leading to the new NMR signal, but this modification was favored in the TiO{sub 2}–V{sub 2}O{sub 5} sample, where the Ti surface atoms were forced into the final configurations by the bonding with V atoms through oxygen. The materials heat-treated at 400 °C were used to process chemoresistive sensors, which were tested to hydrogen, CO and NO{sub 2}, as examples of gases with peculiar sensing mechanisms. The results evidenced that the surface deposition of V{sub 2}O{sub 5} onto the anatase TiO{sub 2} nanocrystals was effective in modifying the adsorption properties of the anatase nanocrystals.

  7. Lithium ion mobility in lithium phosphidosilicates: Crystal structure, {sup 7}Li, {sup 29}Si, and {sup 31}P MAS NMR spectroscopy, and impedance spectroscopy of Li{sub 8}SiP{sub 4} and Li{sub 2}SiP{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Toffoletti, Lorenzo; Landesfeind, Johannes; Klein, Wilhelm; Gasteiger, Hubert A.; Faessler, Thomas F. [Department of Chemistry, Technische Universitaet Muenchen, Lichtenbergstrasse 4, 85747, Garching bei Muenchen (Germany); Kirchhain, Holger; Wuellen, Leo van [Department of Physics, University of Augsburg, Universitaetsstrasse 1, 86159, Augsburg (Germany)

    2016-12-05

    The need to improve electrodes and Li-ion conducting materials for rechargeable all-solid-state batteries has drawn enhanced attention to the investigation of lithium-rich compounds. The study of the ternary system Li-Si-P revealed a series of new compounds, two of which, Li{sub 8}SiP{sub 4} and Li{sub 2}SiP{sub 2}, are presented. Both phases represent members of a new family of Li ion conductors that display Li ion conductivity in the range from 1.15(7) x 10{sup -6} Scm{sup -1} at 0 C to 1.2(2) x 10{sup -4} Scm{sup -1} at 75 C (Li{sub 8}SiP{sub 4}) and from 6.1(7) x 10{sup -8} Scm{sup -1} at 0 C to 6(1) x 10{sup -6} Scm{sup -1} at 75 C (Li{sub 2}SiP{sub 2}), as determined by impedance measurements. Temperature-dependent solid-state {sup 7}Li NMR spectroscopy revealed low activation energies of about 36 kJ mol{sup -1} for Li{sub 8}SiP{sub 4} and about 47 kJ mol{sup -1} for Li{sub 2}SiP{sub 2}. Both compounds were structurally characterized by X-ray diffraction analysis (single crystal and powder methods) and by {sup 7}Li, {sup 29}Si, and {sup 31}P MAS NMR spectroscopy. Both phases consist of tetrahedral SiP{sub 4} anions and Li counterions. Li{sub 8}SiP{sub 4} contains isolated SiP{sub 4} units surrounded by Li atoms, while Li{sub 2}SiP{sub 2} comprises a three-dimensional network based on corner-sharing SiP{sub 4} tetrahedra, with the Li ions located in cavities and channels. (copyright 2016 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. NMR spectroscopy of lactate in the skeleton muscle: visibility, quantification and measurement of carbon 13 enrichment by double quantum edition

    International Nuclear Information System (INIS)

    Jouvensal, L.

    1997-01-01

    The metabolism of skeleton muscles gave rise to numerous research works since the beginning of the century in order to make some reply about the muscle physiology with the will to improve the sport performances or the understanding of muscles diseases. This metabolism is complex and the lactate has an importance place; the purpose of this work is to answer these questions with some strategy studies by nuclear magnetic resonance spectroscopy. (N.C.)

  9. Recent advances in solid state NMR and its application to ceramics

    International Nuclear Information System (INIS)

    Maekawa, Hideki

    2006-01-01

    The basic principles of solid state NMR are explained. Four application examples contained amorphous glass, determination of defects of oxide crystal, nano particle and ionic materials. The structure of inorganic glass is measured by 29 Si, 11 B, 31 P and 23 Na NMR and Magic Angle Spinning NMR (MAS-NMR), chemical species near hydrogen by Cross-Polarization Magic Angle Spinning (CP/MAS) method, and hydrogen by Combined Rotation And Multiple Pulse Spectroscopy (CRAMPS) and MAS-NMR. Hydrous and anhydrous silicate glass with condensed 17 O was measured by 17 O Multi Quantum Magic Angle Spinning (MQ/MAS). 27 Al in slags was analyzed by 27 Al 5Q-MAS. 89 Y NMR spectrum of YSZ (Yttria Stabilization Zirconia, Y 2 O 3 -ZrO 2 ) was explained. The ion transfer phenomena in the electrolyte are observed directly by the solid state NMR. (S.Y.)

  10. The molecular mobility of water in natural polymers : Silk Bombyx mori with a low water content as studied by H-1 DQF NMR

    NARCIS (Netherlands)

    Rodin, VV; Knight, DP

    2004-01-01

    The molecular mobility of water in fibres of natural silk (Bombyx mori) was studied by the double-quantum-filtered (DQF) and single-pulse H-1 NMR techniques. The results obtained showed a slow motion of water molecules and their strong interaction with silk macromolecules. At different model

  11. Proton Environments in Biomimetic Calcium Phosphates Formed from Mesoporous Bioactive CaO-SiO2-P2O5 Glasses in Vitro: Insights from Solid-State NMR.

    Science.gov (United States)

    Mathew, Renny; Turdean-Ionescu, Claudia; Yu, Yang; Stevensson, Baltzar; Izquierdo-Barba, Isabel; García, Ana; Arcos, Daniel; Vallet-Regí, María; Edén, Mattias

    2017-06-22

    When exposed to body fluids, mesoporous bioactive glasses (MBGs) of the CaO-SiO 2 -P 2 O 5 system develop a bone-bonding surface layer that initially consists of amorphous calcium phosphate (ACP), which transforms into hydroxy-carbonate apatite (HCA) with a very similar composition as bone/dentin mineral. Information from various 1 H-based solid-state nuclear magnetic resonance (NMR) experiments was combined to elucidate the evolution of the proton speciations both at the MBG surface and within each ACP/HCA constituent of the biomimetic phosphate layer formed when each of three MBGs with distinct Ca, Si, and P contents was immersed in a simulated body fluid (SBF) for variable periods between 15 min and 30 days. Directly excited magic-angle-spinning (MAS) 1 H NMR spectra mainly reflect the MBG component, whose surface is rich in water and silanol (SiOH) moieties. Double-quantum-single-quantum correlation 1 H NMR experimentation at fast MAS revealed their interatomic proximities. The comparatively minor H species of each ACP and HCA component were probed selectively by heteronuclear 1 H- 31 P NMR experimentation. The initially prevailing ACP phase comprises H 2 O and "nonapatitic" HPO 4 2- /PO 4 3- groups, whereas for prolonged MBG soaking over days, a well-progressed ACP → HCA transformation was evidenced by a dominating O 1 H resonance from HCA. We show that 1 H-detected 1 H → 31 P cross-polarization NMR is markedly more sensitive than utilizing powder X-ray diffraction or 31 P NMR for detecting the onset of HCA formation, notably so for P-bearing (M)BGs. In relation to the long-standing controversy as to whether bone mineral comprises ACP and/or forms via an ACP precursor, we discuss a recently accepted structural core-shell picture of both synthetic and biological HCA, highlighting the close relationship between the disordered surface layer and ACP.

  12. Influence of Superconducting Leads Energy Gap on Electron Transport Through Double Quantum Dot by Markovian Quantum Master Equation Approach

    International Nuclear Information System (INIS)

    Afsaneh, E.; Yavari, H.

    2014-01-01

    The superconducting reservoir effect on the current carrying transport of a double quantum dot in Markovian regime is investigated. For this purpose, a quantum master equation at finite temperature is derived for the many-body density matrix of an open quantum system. The dynamics and the steady-state properties of the double quantum dot system for arbitrary bias are studied. We will show that how the populations and coherencies of the system states are affected by superconducting leads. The energy parameter of system contains essentially four contributions due to dots system-electrodes coupling, intra dot coupling, two quantum dots inter coupling and superconducting gap. The coupling effect of each energy contribution is applied to currents and coherencies results. In addition, the effect of energy gap is studied by considering the amplitude and lifetime of coherencies to get more current through the system. (author)

  13. Resolution enhancement in MR spectroscopy of red bone marrow fat via intermolecular double-quantum coherences

    Science.gov (United States)

    Bao, Jianfeng; Cui, Xiaohong; Huang, Yuqing; Zhong, Jianhui; Chen, Zhong

    2015-08-01

    High-resolution 1H magnetic resonance spectroscopy (MRS) is generally inaccessible in red bone marrow (RBM) tissues using conventional MRS techniques. This is because signal from these tissues suffers from severe inhomogeneity in the main static B0 field originated from the intrinsic honeycomb structures in trabecular bone. One way to reduce effects of B0 field inhomogeneity is by using the intermolecular double quantum coherence (iDQC) technique, which has been shown in other systems to obtain signals insensitive to B0 field inhomogeneity. In the present study, we employed an iDQC approach to enhance the spectral resolution of RBM. The feasibility and performance of this method for achieving high resolution MRS was verified by experiments on phantoms and pig vertebral bone samples. Unsaturated fatty acid peaks which overlap in the conventional MRS were well resolved and identified in the iDQC spectrum. Quantitative comparison of fractions of three types of fatty acids was performed between iDQC spectra on the in situ RMB and conventional MRS on the extracted fat from the same RBM. Observations of unsaturated fatty acids with iDQC MRS may provide valuable information and may hold potential in diagnosis of diseases such as obesity, diabetes, and leukemia.

  14. Dynamical nuclear spin polarization induced by electronic current through double quantum dots

    International Nuclear Information System (INIS)

    Lopez-Monis, Carlos; Platero, Gloria; Inarrea, Jesus

    2011-01-01

    We analyse electron-spin relaxation in electronic transport through coherently coupled double quantum dots (DQDs) in the spin blockade regime. In particular, we focus on hyperfine (HF) interaction as the spin-relaxation mechanism. We pay special attention to the effect of the dynamical nuclear spin polarization induced by the electronic current on the nuclear environment. We discuss the behaviour of the electronic current and the induced nuclear spin polarization versus an external magnetic field for different HF coupling intensities and interdot tunnelling strengths. We take into account, for each magnetic field, all HF-mediated spin-relaxation processes coming from different opposite spin level approaches. We find that the current as a function of the external magnetic field shows a peak or a dip and that the transition from a current dip to a current peak behaviour is obtained by decreasing the HF coupling or by increasing the interdot tunnelling strength. We give a physical picture in terms of the interplay between the electrons tunnelling out of the DQD and the spin-flip processes due to the nuclear environment.

  15. Waiting time distribution revealing the internal spin dynamics in a double quantum dot

    Science.gov (United States)

    Ptaszyński, Krzysztof

    2017-07-01

    Waiting time distribution and the zero-frequency full counting statistics of unidirectional electron transport through a double quantum dot molecule attached to spin-polarized leads are analyzed using the quantum master equation. The waiting time distribution exhibits a nontrivial dependence on the value of the exchange coupling between the dots and the gradient of the applied magnetic field, which reveals the oscillations between the spin states of the molecule. The zero-frequency full counting statistics, on the other hand, is independent of the aforementioned quantities, thus giving no insight into the internal dynamics. The fact that the waiting time distribution and the zero-frequency full counting statistics give a nonequivalent information is associated with two factors. Firstly, it can be explained by the sensitivity to different timescales of the dynamics of the system. Secondly, it is associated with the presence of the correlation between subsequent waiting times, which makes the renewal theory, relating the full counting statistics and the waiting time distribution, no longer applicable. The study highlights the particular usefulness of the waiting time distribution for the analysis of the internal dynamics of mesoscopic systems.

  16. Mobility modulation in inverted delta doped coupled double quantum well structure

    Energy Technology Data Exchange (ETDEWEB)

    Sahoo, N. [Department of Electronic Science, Berhampur University, 760007, Odisha (India); Sahu, T., E-mail: tsahu_bu@rediffmail.com [Department of Electronics and Communication Engineering, National Institute of Science and Technology, Palur Hills, Berhampur 761008, Odisha (India)

    2016-10-01

    We have studied the modulation of electron mobility μ as a function of the electric field perpendicular to the interface plane F{sub p} in a GaAs/AlGaAs double quantum well structure near the resonance of subband states. The functional dependence of μ on F{sub p} exhibits a minimum near the anticrossing of subband states leading to an oscillatory behavior of μ. We show that the oscillatory enhancement of μ becomes more pronounced with increase in the difference between the doping concentrations in the side barriers. The oscillation of μ also increases by varying the widths of the two wells through shifting of the position of the middle barrier. It is interesting to show that the oscillation of μ is always larger when there is doping in barrier towards the substrate side compared to that of the surface side due to the difference in the influence of the interface roughness scattering potential. Further, broadening of the central barrier width increases the peaks of the oscillation of μ mostly due to the changes in the ionized impurity scattering potential. Our results can be utilized for the performance enhancement of quantum well field effect transistor devices.

  17. Coupled-Double-Quantum-Dot Environmental Information Engines: A Numerical Analysis

    Science.gov (United States)

    Tanabe, Katsuaki

    2016-06-01

    We conduct numerical simulations for an autonomous information engine comprising a set of coupled double quantum dots using a simple model. The steady-state entropy production rate in each component, heat and electron transfer rates are calculated via the probability distribution of the four electronic states from the master transition-rate equations. We define an information-engine efficiency based on the entropy change of the reservoir, implicating power generators that employ the environmental order as a new energy resource. We acquire device-design principles, toward the realization of corresponding practical energy converters, including that (1) higher energy levels of the detector-side reservoir than those of the detector dot provide significantly higher work production rates by faster states' circulation, (2) the efficiency is strongly dependent on the relative temperatures of the detector and system sides and becomes high in a particular Coulomb-interaction strength region between the quantum dots, and (3) the efficiency depends little on the system dot's energy level relative to its reservoir but largely on the antisymmetric relative amplitudes of the electronic tunneling rates.

  18. Full counting statistics in a serially coupled double quantum dot system with spin-orbit coupling

    Science.gov (United States)

    Wang, Qiang; Xue, Hai-Bin; Xie, Hai-Qing

    2018-04-01

    We study the full counting statistics of electron transport through a serially coupled double quantum dot (QD) system with spin-orbit coupling (SOC) weakly coupled to two electrodes. We demonstrate that the spin polarizations of the source and drain electrodes determine whether the shot noise maintains super-Poissonian distribution, and whether the sign transitions of the skewness from positive to negative values and of the kurtosis from negative to positive values take place. In particular, the interplay between the spin polarizations of the source and drain electrodes and the magnitude of the external magnetic field, can give rise to a gate-voltage-tunable strong negative differential conductance (NDC) and the shot noise in this NDC region is significantly enhanced. Importantly, for a given SOC parameter, the obvious variation of the high-order current cumulants as a function of the energy-level detuning in a certain range, especially the dip position of the Fano factor of the skewness can be used to qualitatively extract the information about the magnitude of the SOC.

  19. Quantum Hall effect in InAs/AlSb double quantum well

    International Nuclear Information System (INIS)

    Yakunin, M.V.; Podgornykh, S.M.; Sadof'ev, Yu.G.

    2009-01-01

    Double quantum wells (DQWs) were first implemented in the InAs/AlSb heterosystem, which is characterized by a large Lande g factor |g|=15 of the InAs layers forming the well, much larger than the bulk g factor |g|=0.4 of the GaAs in conventional GaAs/AlGaAs DQWs. The quality of the samples is good enough to permit observation of a clear picture of the quantum Hall effect (QHE). Despite the small tunneling gap, which is due to the large barrier height (1.4 eV), features with odd filling factors ν=3,5,7, ... are present in the QHE, due to collectivized interlayer states of the DQW. When the field is rotated relative to the normal to the layers, the ν=3 state is suppressed, confirming the collectivized nature of that state and denying that it could owe its existence to a strong asymmetry of the DQW. Previously the destruction of the collectivized QHE states by a parallel field had been observed only for the ν=1 state. The observation of a similar effect for ν=3 in an InAs/AlSb DQW may be due to the large bulk g factor of InAs

  20. Exciton behavior in GaAs/AlGaAs coupled double quantum wells with interface disorder

    Energy Technology Data Exchange (ETDEWEB)

    Lopes, E.M., E-mail: eldermantovani@yahoo.com.b [Departamento de Fisica, Universidade Estadual de Londrina, CP 6001, CEP 86051-970 Londrina, Parana (Brazil); Duarte, J.L.; Pocas, L.C.; Dias, I.F.L.; Laureto, E. [Departamento de Fisica, Universidade Estadual de Londrina, CP 6001, CEP 86051-970 Londrina, Parana (Brazil); Quivy, A.A.; Lamas, T.E. [Laboratorio de Novos Materiais Semicondutores, Instituto de Fisica, Universidade de Sao Paulo, CP 66318, CEP 05315-970 Sao Paulo (Brazil)

    2010-03-15

    In this work, we present a detailed study on the optical properties of two GaAs/Al{sub 0.35}Ga{sub 0.65}As coupled double quantum wells (CDQWs) with inter-well barriers of different thicknesses, by using photoluminescence (PL) spectroscopy. The two CDQWs were grown in a single sample, assuring very similar experimental conditions for measurements of both. The PL spectrum of each CDQW exhibits two recombination channels which can be accurately identified as the excitonic e{sub 1}-hh{sub 1} transitions originated from CDQWs of different effective dimensions. The PL spectra characteristics and the behavior of the emissions as a function of temperature and excitation power are interpreted in the scenario of the bimodal interface roughness model, taking into account the exciton migration between the two regions considered in this model and the difference in the potential fluctuation levels between those two regions. The details of the PL spectra behavior as a function of excitation power are explained in terms of the competition between the band gap renormalization (BGR) and the potential fluctuation effects. The results obtained for the two CDQWs, which have different degrees of potential fluctuation, are also compared and discussed.

  1. Simulation and optimization of deep violet InGaN double quantum well laser

    Science.gov (United States)

    Alahyarizadeh, Gh.; Ghazai, A. J.; Rahmani, R.; Mahmodi, H.; Hassan, Z.

    2012-03-01

    The performance characteristics of a deep violet InGaN double quantum well laser diode (LD) such as threshold current ( Ith), external differential quantum efficiency (DQE) and output power have been investigated using the Integrated System Engineering Technical Computer Aided Design (ISE-TCAD) software. As well as its operating parameters such as internal quantum efficiency ( ηi), internal loss ( αi) and transparency threshold current density ( J0) have been studied. Since, we are interested to investigate the mentioned characteristics and parameters independent of well and barrier thickness, therefore to reach a desired output wavelength, the indium mole fraction of wells and barriers has been varied consequently. The indium mole fractions of well and barrier layers have been considered 0.08 and 0.0, respectively. Some important parameters such as Al mole fraction of the electronic blocking layer (EBL) and cavity length which affect performance characteristics were also investigated. The optimum values of the Al mole fraction and cavity length in this study are 0.15 and 400 μm, respectively. The lowest threshold current, the highest DQE and output power which obtained at the emission wavelength of 391.5 nm are 43.199 mA, 44.99% and 10.334 mW, respectively.

  2. SU(4) Kondo effect in double quantum dots with ferromagnetic leads

    Science.gov (United States)

    Weymann, Ireneusz; Chirla, Razvan; Trocha, Piotr; Moca, Cǎtǎlin Paşcu

    2018-02-01

    We investigate the spin-resolved transport properties, such as the linear conductance and the tunnel magnetoresistance, of a double quantum dot device attached to ferromagnetic leads and look for signatures of the SU (4 ) symmetry in the Kondo regime. We show that the transport behavior greatly depends on the magnetic configuration of the device, and the spin-SU(2) as well as the orbital and spin-SU(4) Kondo effects become generally suppressed when the magnetic configuration of the leads varies from the antiparallel to the parallel one. Furthermore, a finite spin polarization of the leads lifts the spin degeneracy and drives the system from the SU(4) to an orbital-SU(2) Kondo state. We analyze in detail the crossover and show that the Kondo temperature between the two fixed points has a nonmonotonic dependence on the degree of spin polarization of the leads. In terms of methods used, we characterize transport by using a combination of analytical and numerical renormalization group approaches.

  3. Optimal control of universal quantum gates in a double quantum dot

    Science.gov (United States)

    Castelano, Leonardo K.; de Lima, Emanuel F.; Madureira, Justino R.; Degani, Marcos H.; Maialle, Marcelo Z.

    2018-06-01

    We theoretically investigate electron spin operations driven by applied electric fields in a semiconductor double quantum dot (DQD) formed in a nanowire with longitudinal potential modulated by local gating. We develop a model that describes the process of loading and unloading the DQD taking into account the overlap between the electron wave function and the leads. Such a model considers the spatial occupation and the spin Pauli blockade in a time-dependent fashion due to the highly mixed states driven by the external electric field. Moreover, we present a road map based on the quantum optimal control theory (QOCT) to find a specific electric field that performs two-qubit quantum gates on a faster timescale and with higher possible fidelity. By employing the QOCT, we demonstrate the possibility of performing within high efficiency a universal set of quantum gates {cnot, H, and T } , where cnot is the controlled-not gate, H is the Hadamard gate, and T is the π /8 gate, even in the presence of the loading/unloading process and charge noise effects. Furthermore, by varying the intensity of the applied magnetic field B , the optimized fidelity of the gates oscillates with a period inversely proportional to the gate operation time tf. This behavior can be useful to attain higher fidelity for fast gate operations (>1 GHz) by appropriately choosing B and tf to produce a maximum of the oscillation.

  4. Spin-orbit coupling and electric-dipole spin resonance in a nanowire double quantum dot.

    Science.gov (United States)

    Liu, Zhi-Hai; Li, Rui; Hu, Xuedong; You, J Q

    2018-02-02

    We study the electric-dipole transitions for a single electron in a double quantum dot located in a semiconductor nanowire. Enabled by spin-orbit coupling (SOC), electric-dipole spin resonance (EDSR) for such an electron can be generated via two mechanisms: the SOC-induced intradot pseudospin states mixing and the interdot spin-flipped tunneling. The EDSR frequency and strength are determined by these mechanisms together. For both mechanisms the electric-dipole transition rates are strongly dependent on the external magnetic field. Their competition can be revealed by increasing the magnetic field and/or the interdot distance for the double dot. To clarify whether the strong SOC significantly impact the electron state coherence, we also calculate relaxations from excited levels via phonon emission. We show that spin-flip relaxations can be effectively suppressed by the phonon bottleneck effect even at relatively low magnetic fields because of the very large g-factor of strong SOC materials such as InSb.

  5. Intrinsic errors in transporting a single-spin qubit through a double quantum dot

    Science.gov (United States)

    Li, Xiao; Barnes, Edwin; Kestner, J. P.; Das Sarma, S.

    2017-07-01

    Coherent spatial transport or shuttling of a single electron spin through semiconductor nanostructures is an important ingredient in many spintronic and quantum computing applications. In this work we analyze the possible errors in solid-state quantum computation due to leakage in transporting a single-spin qubit through a semiconductor double quantum dot. In particular, we consider three possible sources of leakage errors associated with such transport: finite ramping times, spin-dependent tunneling rates between quantum dots induced by finite spin-orbit couplings, and the presence of multiple valley states. In each case we present quantitative estimates of the leakage errors, and discuss how they can be minimized. The emphasis of this work is on how to deal with the errors intrinsic to the ideal semiconductor structure, such as leakage due to spin-orbit couplings, rather than on errors due to defects or noise sources. In particular, we show that in order to minimize leakage errors induced by spin-dependent tunnelings, it is necessary to apply pulses to perform certain carefully designed spin rotations. We further develop a formalism that allows one to systematically derive constraints on the pulse shapes and present a few examples to highlight the advantage of such an approach.

  6. Four-wave mixing in an asymmetric double quantum dot molecule

    Science.gov (United States)

    Kosionis, Spyridon G.

    2018-06-01

    The four-wave mixing (FWM) effect of a weak probe field, in an asymmetric semiconductor double quantum dot (QD) structure driven by a strong pump field is theoretically studied. Similarly to the case of examining several other nonlinear optical processes, the nonlinear differential equations of the density matrix elements are used, under the rotating wave approximation. By suitably tuning the intensity and the frequency of the pump field as well as by changing the value of the applied bias voltage, a procedure used to properly adjust the electron tunneling coupling, we control the FWM in the same way as several other nonlinear optical processes of the system. While in the weak electron tunneling regime, the impact of the pump field intensity on the FWM is proven to be of crucial importance, for even higher rates of the electron tunneling it is evident that the intensity of the pump field has only a slight impact on the form of the FWM spectrum. The number of the spectral peaks, depends on the relation between specific parameters of the system.

  7. Transient gain property of a weak probe field in an asymmetric semiconductor coupled double quantum well structure

    International Nuclear Information System (INIS)

    Wang Zhigang; Zheng Zhiren; Yu Junhua

    2007-01-01

    The transient gain property of a weak probe field in an asymmetric semiconductor coupled double quantum well structure is reported. The transient process of the system, which is induced by the external coherent coupling field, shows the property of no inverse gain. We find that the transient behavior of the probe field can be tuned by the change of tunneling barrier. Both the amplitude of the transient gain and the frequency of the oscillation can be affected by the lifetime broadening

  8. Steady state conductance in a double quantum dot array: the nonequilibrium equation-of-motion Green function approach.

    Science.gov (United States)

    Levy, Tal J; Rabani, Eran

    2013-04-28

    We study steady state transport through a double quantum dot array using the equation-of-motion approach to the nonequilibrium Green functions formalism. This popular technique relies on uncontrolled approximations to obtain a closure for a hierarchy of equations; however, its accuracy is questioned. We focus on 4 different closures, 2 of which were previously proposed in the context of the single quantum dot system (Anderson impurity model) and were extended to the double quantum dot array, and develop 2 new closures. Results for the differential conductance are compared to those attained by a master equation approach known to be accurate for weak system-leads couplings and high temperatures. While all 4 closures provide an accurate description of the Coulomb blockade and other transport properties in the single quantum dot case, they differ in the case of the double quantum dot array, where only one of the developed closures provides satisfactory results. This is rationalized by comparing the poles of the Green functions to the exact many-particle energy differences for the isolate system. Our analysis provides means to extend the equation-of-motion technique to more elaborate models of large bridge systems with strong electronic interactions.

  9. Optical detection of symmetric and antisymmetric states in double quantum wells at room temperature

    Science.gov (United States)

    Marchewka, M.; Sheregii, E. M.; Tralle, I.; Marcelli, A.; Piccinini, M.; Cebulski, J.

    2009-09-01

    We studied the optical reflectivity of a specially grown double quantum well (DQW) structure characterized by a rectangular shape and a high electron density at room temperature. Assuming that the QWs depth is known, reflectivity spectra in the mid-IR range allow to carry out the precise measurements of the SAS-gap values (the energy gap between the symmetric and anti-symmetric states) and the absolute energies of both symmetric and antisymmetric electron states. The results of our experiments are in favor of the existence of the SAS splitting in the DQWs at room temperature. Here we have shown that the SAS gap increases proportionally to the subband quantum number and the optical electron transitions between symmetric and antisymmetric states belonging to different subbands are allowed. These results were used for interpretation of the beating effect in the Shubnikov-de Haas (SdH) oscillations at low temperatures (0.6 and 4.2 K). The approach to the calculation of the Landau-levels energies for DQW structures developed earlier [D. Ploch , Phys. Rev. B 79, 195434 (2009)] is used for the analysis and interpretation of the experimental data related to the beating effect. We also argue that in order to explain the beating effect in the SdH oscillations, one should introduce two different quasi-Fermi levels characterizing the two electron subsystems regarding symmetry properties of their wave functions, symmetric and antisymmetric ones. These states are not mixed neither by electron-electron interaction nor probably by electron-phonon interaction.

  10. High Tech M&As

    DEFF Research Database (Denmark)

    Toppenberg, Gustav

    2013-01-01

    Technology driven industries have seen fast moving technology changes, higher complexity and reduced product life cycles. These emerging trends present challenges for companies in industries where technology is at the forefront. The extant research deals with ‘low-tech’ industries and majority...... of findings are not applicable to the high-tech industry; in fact this industry has many additional challenges. In this study, we aim to explore the process of M&A in the high-tech industry by drawing on extant literature and empirical field work. The paper outlines a research project in progress which...... intends to provide theoretical, empirical and practical contributions in answering the research question: what role does Operations and IT play in creating value in high-tech M&As? The research adds a needed perspective on M&A literature by unveiling unique challenges and opportunities faced by the M...

  11. Indirectly detected chemical shift correlation NMR spectroscopy in solids under fast magic angle spinning

    Energy Technology Data Exchange (ETDEWEB)

    Mao, Kanmi [Iowa State Univ., Ames, IA (United States)

    2011-01-01

    on decoupling efficiency as well as scaling factors. Indirect detection with assistance of PMLGm$\\bar{x}$ during INEPTR transfer proved to offer the highest sensitivity gains of 3-10. In addition, the CRAMPS sequence was applied under fast MAS to increase the 1H resolution during t1 evolution in the traditional, 13C detected HETCOR scheme. Two naturally abundant solids, tripeptide N-formyl-L-methionyl-L-leucyl-L-phenylalanine (f-MLF-OH) and brown coal, with well ordered and highly disordered structures, respectively, are studied to confirm the capabilities of these techniques. Concomitantly, a simple optimization of 1H homonuclear dipolar decoupling at MAS rates exceeding 10 kHz was developed (Chapter 4). The fine-tuned decoupling efficiency can be obtained by minimizing the signal loss due to transverse relaxation in a simple spin-echo experiment, using directly the sample of interest. The excellent agreement between observed decoupling pattern and earlier theoretical predictions confirmed the utility of this strategy. The properties of naturally abundant surface-bound fluorocarbon groups in mesoporous silica nanoparticles (MSNs) were investigated by the above-mentioned multidimensional solid-state NMR experiments and theoretical modeling (Chapter 5). Two conformations of (pentafluorophenyl)propyl groups (abbreviated as PFP) were determined as PFP-prone and PFP-upright, whose aromatic rings are located above the siloxane bridges and in roughly upright position, respectively. Several 1D and 2D NMR techniques were implemented in the characterizations, including indirectly detected 1H{l_brace}13C{r_brace} and 19F{l_brace}13C{r_brace} 2D HETCOR, Carr-Purcell-Meiboom-Gill (CPMG) assisted 29Si direct polarization and 29Si19F 2D experiments, 2D double-quantum (DQ) 19F MAS NMR spectra and spin-echo measurements

  12. Charge confinements in CdSe-ZnSe symmetric double quantum wells

    International Nuclear Information System (INIS)

    Tit, Nacir; Obaidat, Ihab M

    2008-01-01

    The bound states in the (CdSe) N w (ZnSe) N b (CdSe) N w -ZnSe(001) symmetric double quantum wells are investigated versus the well width (N w ) and the barrier thickness (N b ). A calculation based on the sp 3 s * tight-binding method which includes the spin-orbit interactions is employed to calculate the bandgap energy, quantum-confinement energy, and band structures. The studied systems possess a vanishing valence-band offset (VBO = 0) in consistency with the well known common-anion rule, and a large conduction-band offset (CBO ≅ 1 eV), which plays an essential role in the confinement of electrons within the CdSe wells. The biaxial strain, on the other hand, plays another role in confining the holes at the interfaces (within the well regions) and thus enhancing the radiative efficiency. The induced-strain energy is estimated to be ∼35 meV. More importantly, the results show that, for a fixed barrier thickness, the double wells are able to confine a pair of bound states when they are very thin. By increasing the wells' width (N w ), further, a new pair of states from the conduction-band continuum falls into the wells every time N w hits a multiple of four monolayers (more specifically, for 4n w ≤4(n+1), the number of bound states is 2(n+1), where n is an integer). On the other hand, the barrier thickness (N b ) is shown to have no effect on the number of bound states, but it solely controls their well-to-well interactions. A critical barrier thickness to switch off these latter interactions is estimated to occur at about N crit b ≅ 9 (L crit b ≅ 25∼AA. Rules governing the variation of the quantum-confinement energy versus both barrier thickness (N b ) and well width (N w ) have been derived. Our theoretical results are also shown to have excellent agreement with the available experimental photoluminescence data

  13. Photoluminescence spectra of n-doped double quantum wells in a parallel magnetic field

    International Nuclear Information System (INIS)

    Huang, D.; Lyo, S.K.

    1999-01-01

    We show that the photoluminescence (PL) line shapes from tunnel-split ground sublevels of n-doped thin double quantum wells (DQW close-quote s) are sensitively modulated by an in-plane magnetic field B parallel at low temperatures (T). The modulation is caused by the B parallel -induced distortion of the electronic structure. The latter arises from the relative shift of the energy-dispersion parabolas of the two quantum wells (QW close-quote s) in rvec k space, both in the conduction and valence bands, and formation of an anticrossing gap in the conduction band. Using a self-consistent density-functional theory, the PL spectra and the band-gap narrowing are calculated as a function of B parallel , T, and the homogeneous linewidths. The PL spectra from symmetric and asymmetric DQW close-quote s are found to show strikingly different behavior. In symmetric DQW close-quote s with a high density of electrons, two PL peaks are obtained at B parallel =0, representing the interband transitions between the pair of the upper (i.e., antisymmetric) levels and that of the lower (i.e., symmetric) levels of the ground doublets. As B parallel increases, the upper PL peak develops an N-type kink, namely a maximum followed by a minimum, and merges with the lower peak, which rises monotonically as a function of B parallel due to the diamagnetic energy. When the electron density is low, however, only a single PL peak, arising from the transitions between the lower levels, is obtained. In asymmetric DQW close-quote s, the PL spectra show mainly one dominant peak at all B parallel close-quote s. In this case, the holes are localized in one of the QW close-quote s at low T and recombine only with the electrons in the same QW. At high electron densities, the upper PL peak shows an N-type kink like in symmetric DQW close-quote s. However, the lower peak is absent at low B parallel close-quote s because it arises from the inter-QW transitions. Reasonable agreement is obtained with recent

  14. Spin and tunneling dynamics in an asymmetrical double quantum dot with spin-orbit coupling: Selective spin transport device

    Science.gov (United States)

    Singh, Madhav K.; Jha, Pradeep K.; Bhattacherjee, Aranya B.

    2017-09-01

    In this article, we study the spin and tunneling dynamics as a function of magnetic field in a one-dimensional GaAs double quantum dot with both the Dresselhaus and Rashba spin-orbit coupling. In particular, we consider different spatial widths for the spin-up and spin-down electronic states. We find that the spin dynamics is a superposition of slow as well as fast Rabi oscillations. It is found that the Rashba interaction strength as well as the external magnetic field strongly modifies the slow Rabi oscillations which is particularly useful for implementing solid state selective spin transport device.

  15. Vanishing current hysteresis under competing nuclear spin pumping processes in a quadruplet spin-blockaded double quantum dot

    Energy Technology Data Exchange (ETDEWEB)

    Amaha, S., E-mail: s-amaha@riken.jp [Quantum Spin Information Project, Japan Science and Technology Agency, ICORP, 3-1, Morinosato Wakamiya, Atsugi-shi, Kanagawa 243-0198 (Japan); Quantum Functional System Research Group, RIKEN Center for Emergent Matter Science, RIKEN, 3-1 Wako-shi, Saitama 351-0198 (Japan); Hatano, T. [Quantum Spin Information Project, Japan Science and Technology Agency, ICORP, 3-1, Morinosato Wakamiya, Atsugi-shi, Kanagawa 243-0198 (Japan); Department of Physics, Tohoku University, Sendai-shi, Miyagi 980-8578 (Japan); Tarucha, S. [Quantum Spin Information Project, Japan Science and Technology Agency, ICORP, 3-1, Morinosato Wakamiya, Atsugi-shi, Kanagawa 243-0198 (Japan); Quantum Functional System Research Group, RIKEN Center for Emergent Matter Science, RIKEN, 3-1 Wako-shi, Saitama 351-0198 (Japan); Department of Applied Physics, School of Engineering, University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); Gupta, J. A.; Austing, D. G. [National Research Council of Canada, M50, Montreal Road, Ottawa, Ontario K1A 0R6 (Canada)

    2015-04-27

    We investigate nuclear spin pumping with five-electron quadruplet spin states in a spin-blockaded weakly coupled vertical double quantum dot device. Two types of hysteretic steps in the leakage current are observed on sweeping the magnetic field and are associated with bidirectional polarization of nuclear spin. Properties of the steps are understood in terms of bias-voltage-dependent conditions for the mixing of quadruplet and doublet spin states by the hyperfine interaction. The hysteretic steps vanish when up- and down-nuclear spin pumping processes are in close competition.

  16. Shallow donor impurities in different shaped double quantum wells under the hydrostatic pressure and applied electric field

    International Nuclear Information System (INIS)

    Kasapoglu, E.; Sari, H.; Sokmen, I.

    2005-01-01

    The combined electric field and hydrostatic pressure effects on the binding energy of the donor impurity in double triangle quantum well (DTQW), double graded (DGQW) and double square (DSQW) GaAs-(Ga,Al)As quantum wells are calculated by using a variational technique within the effective-mass approximation. The results have been obtained in the presence of an electric field applied along the growth direction as a function of hydrostatic pressure, the impurity position, barrier width and the geometric shape of the double quantum wells

  17. Comparison of symmetric and asymmetric double quantum well extended-cavity diode lasers for broadband passive mode-locking at 780  nm.

    Science.gov (United States)

    Christopher, Heike; Kovalchuk, Evgeny V; Wenzel, Hans; Bugge, Frank; Weyers, Markus; Wicht, Andreas; Peters, Achim; Tränkle, Günther

    2017-07-01

    We present a compact, mode-locked diode laser system designed to emit a frequency comb in the wavelength range around 780 nm. We compare the mode-locking performance of symmetric and asymmetric double quantum well ridge-waveguide diode laser chips in an extended-cavity diode laser configuration. By reverse biasing a short section of the diode laser chip, passive mode-locking at 3.4 GHz is achieved. Employing an asymmetric double quantum well allows for generation of a mode-locked optical spectrum spanning more than 15 nm (full width at -20  dB) while the symmetric double quantum well device only provides a bandwidth of ∼2.7  nm (full width at -20  dB). Analysis of the RF noise characteristics of the pulse repetition rate shows an RF linewidth of about 7 kHz (full width at half-maximum) and of at most 530 Hz (full width at half-maximum) for the asymmetric and symmetric double quantum well devices, respectively. Investigation of the frequency noise power spectral density at the pulse repetition rate shows a white noise floor of approximately 2100  Hz 2 /Hz and of at most 170  Hz 2 /Hz for the diode laser employing the asymmetric and symmetric double quantum well structures, respectively. The pulse width is less than 10 ps for both devices.

  18. Solid state NMR of materials

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, Sharon A; Ferguson, David B; Haw, James F [Texas A and M Univ., College Station, TX (United States). Dept. of Chemistry

    1994-12-31

    In situ NMR experiments are studied, including probe of several structures such as the structures of the organic adsorbates, Broensted acid sites, other nuclei associated with active sites, and other framework sites. The authors report that in the absence of high concentrations of paramagnetic sites or metal particles, high resolution MAS spectra are relatively easy to obtain and interpret. It is also concluded that NMR can measure spatial distributions and rates of diffusion; and are able to characterize equilibrium structures and the frequencies and amplitudes of molecular motion

  19. Effect of interdiffusion and external magnetic field on electronic states and light absorption in Gaussian-shaped double quantum ring

    Science.gov (United States)

    Aziz-Aghchegala, V. L.; Mughnetsyan, V. N.; Kirakosyan, A. A.

    2018-02-01

    The effect of interdiffusion and magnetic field on confined states of electron and heavy hole as well as on interband absorption spectrum in a Ga1-xAlxAs/GaAs Gaussian-shaped double quantum ring are investigated. It is shown that both interdiffusion and magnetic field lead to the change of the charge carriers' quantum states arrangement by their energies. The oscillating behavior of the electron ground state energy as a function of magnetic field induction gradually disappears with the increase of diffusion parameter due to the enhanced tunneling of electron to the central region of the ring. For the heavy hole the ground state energy oscillations are not observable in the region of the values of magnetic field induction B = 0 - 10 T . For considered transitions both the magnetic field and the interdiffusion lead to a blue-shift of the absorption spectrum and to decreasing of the absorption intensity. The obtained results indicate on the opportunity of purposeful manipulation of energy states and absorption spectrum of a Gaussian-shaped double quantum ring by means of the post growth annealing and the external magnetic field.

  20. Fluid flow dynamics in MAS systems

    Science.gov (United States)

    Wilhelm, Dirk; Purea, Armin; Engelke, Frank

    2015-08-01

    The turbine system and the radial bearing of a high performance magic angle spinning (MAS) probe with 1.3 mm-rotor diameter has been analyzed for spinning rates up to 67 kHz. We focused mainly on the fluid flow properties of the MAS system. Therefore, computational fluid dynamics (CFD) simulations and fluid measurements of the turbine and the radial bearings have been performed. CFD simulation and measurement results of the 1.3 mm-MAS rotor system show relatively low efficiency (about 25%) compared to standard turbo machines outside the realm of MAS. However, in particular, MAS turbines are mainly optimized for speed and stability instead of efficiency. We have compared MAS systems for rotor diameter of 1.3-7 mm converted to dimensionless values with classical turbomachinery systems showing that the operation parameters (rotor diameter, inlet mass flow, spinning rate) are in the favorable range. This dimensionless analysis also supports radial turbines for low speed MAS probes and diagonal turbines for high speed MAS probes. Consequently, a change from Pelton type MAS turbines to diagonal turbines might be worth considering for high speed applications. CFD simulations of the radial bearings have been compared with basic theoretical values proposing considerably smaller frictional loss values. The discrepancies might be due to the simple linear flow profile employed for the theoretical model. Frictional losses generated inside the radial bearings result in undesired heat-up of the rotor. The rotor surface temperature distribution computed by CFD simulations show a large temperature gradient over the rotor.

  1. Hierarchical MAS based control strategy for microgrid

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, Z.; Li, T.; Huang, M.; Shi, J.; Yang, J.; Yu, J. [School of Information Science and Engineering, Yunnan University, Kunming 650091 (China); Xiao, Z. [School of Electrical and Electronic Engineering, Nanyang Technological University, Western Catchment Area, 639798 (Singapore); Wu, W. [Communication Branch of Yunnan Power Grid Corporation, Kunming, Yunnan 650217 (China)

    2010-09-15

    Microgrids have become a hot topic driven by the dual pressures of environmental protection concerns and the energy crisis. In this paper, a challenge for the distributed control of a modern electric grid incorporating clusters of residential microgrids is elaborated and a hierarchical multi-agent system (MAS) is proposed as a solution. The issues of how to realize the hierarchical MAS and how to improve coordination and control strategies are discussed. Based on MATLAB and ZEUS platforms, bilateral switching between grid-connected mode and island mode is performed under control of the proposed MAS to enhance and support its effectiveness. (authors)

  2. Phosphide oxides RE2AuP2O (RE = La, Ce, Pr, Nd): synthesis, structure, chemical bonding, magnetism, and 31P and 139La solid state NMR.

    Science.gov (United States)

    Bartsch, Timo; Wiegand, Thomas; Ren, Jinjun; Eckert, Hellmut; Johrendt, Dirk; Niehaus, Oliver; Eul, Matthias; Pöttgen, Rainer

    2013-02-18

    Polycrystalline samples of the phosphide oxides RE(2)AuP(2)O (RE = La, Ce, Pr, Nd) were obtained from mixtures of the rare earth elements, binary rare earth oxides, gold powder, and red phosphorus in sealed silica tubes. Small single crystals were grown in NaCl/KCl fluxes. The samples were studied by powder X-ray diffraction, and the structures were refined from single crystal diffractometer data: La(2)AuP(2)O type, space group C2/m, a = 1515.2(4), b = 424.63(8), c = 999.2(2) pm, β = 130.90(2)°, wR2 = 0.0410, 1050 F(2) values for Ce(2)AuP(2)O, and a = 1503.6(4), b = 422.77(8), c = 993.0(2) pm, β = 130.88(2)°, wR2 = 0.0401, 1037 F(2) values for Pr(2)AuP(2)O, and a = 1501.87(5), b = 420.85(5), c = 990.3(3) pm, β = 131.12(1)°, wR2 = 0.0944, 1143 F(2) values for Nd(2)AuP(2)O with 38 variables per refinement. The structures are composed of [RE(2)O](4+) polycationic chains of cis-edge-sharing ORE(4/2) tetrahedra and polyanionic strands [AuP(2)](4-), which contain gold in almost trigonal-planar phosphorus coordination by P(3-) and P(2)(4-) entities. The isolated phosphorus atoms and the P(2) pairs in La(2)AuP(2)O could clearly be distinguished by (31)P solid state NMR spectroscopy and assigned on the basis of a double quantum NMR technique. Also, the two crystallographically inequivalent La sites could be distinguished by static (139)La NMR in conjunction with theoretical electric field gradient calculations. Temperature-dependent magnetic susceptibility measurements show diamagnetic behavior for La(2)AuP(2)O. Ce(2)AuP(2)O and Pr(2)AuP(2)O are Curie-Weiss paramagnets with experimental magnetic moments of 2.35 and 3.48 μ(B) per rare earth atom, respectively. Their solid state (31)P MAS NMR spectra are strongly influenced by paramagnetic interactions. Ce(2)AuP(2)O orders antiferromagnetically at 13.1(5) K and shows a metamagnetic transition at 11.5 kOe. Pr(2)AuP(2)O orders ferromagnetically at 7.0 K.

  3. Electric and magnetic field modulated energy dispersion, conductivity and optical response in double quantum wire with spin-orbit interactions

    Science.gov (United States)

    Karaaslan, Y.; Gisi, B.; Sakiroglu, S.; Kasapoglu, E.; Sari, H.; Sokmen, I.

    2018-02-01

    We study the influence of electric field on the electronic energy band structure, zero-temperature ballistic conductivity and optical properties of double quantum wire. System described by double-well anharmonic confinement potential is exposed to a perpendicular magnetic field and Rashba and Dresselhaus spin-orbit interactions. Numerical results show up that the combined effects of internal and external agents cause the formation of crossing, anticrossing, camel-back/anomaly structures and the lateral, downward/upward shifts in the energy dispersion. The anomalies in the energy subbands give rise to the oscillation patterns in the ballistic conductance, and the energy shifts bring about the shift in the peak positions of optical absorption coefficients and refractive index changes.

  4. Colossal enhancement in thermoelectric effect in a laterally coupled double-quantum-dot chain by the Coulomb interactions

    International Nuclear Information System (INIS)

    Xiong, Lun; Yi, Lin

    2014-01-01

    Thermoelectric effects, including Seebeck coefficient (S), thermal conductance (κ), and figure of merit (ZT), in a laterally coupled double-quantum-dot (DQD) chain with two external nonmagnetic contacts are investigated theoretically by the nonequilibrium Green's function formalism. In this system, the DQD chain between two contacts forms a main channel for thermal electrons transporting, and each QD in the main chain couples laterally to a dangling one. The numerical calculations show that the Coulomb interactions not only lead to the splitting of the asymmetrical double-peak structure of the Seebeck coefficient, but also make the thermal spectrum show a strong violation of the Wiedemann–Franz law, leading to a colossal enhancement in ZT. These results indicate that the coupled DQD chain has potential applications in the thermoelectric devices with high thermal efficiency.

  5. Pump-probe spectroscopy of spin-injection dynamics in double quantum wells of diluted magnetic semiconductor

    International Nuclear Information System (INIS)

    Nishibayashi, K.; Aoshima, I.; Souma, I.; Murayama, A.; Oka, Y.

    2006-01-01

    Dynamics of spin injection has been investigated in a double quantum well (DQW) composed of a diluted magnetic semiconductor by the pump-probe transient absorption spectroscopy in magnetic field. The DQW consists of a non-magnetic well (NMW) of CdTe and a magnetic well (MW) of Cd 0.92 Mn 0.08 Te. The MW shows a transient absorption saturation in the exciton band for more than 200 ps after the optical pumping, while the exciton photoluminescence does not arise from the MW. In the NMW, the circular polarization degree of the transient absorption saturation shows an increase with increasing time. The results are interpreted by the individual tunneling of spin-polarized electrons and holes from the MW to the NMW with different tunneling times. Depolarization processes of the carrier spins in the MW and the NMW are also discussed

  6. Highly strained InAlP/InGaAs-based coupled double quantum wells on InP substrates

    Science.gov (United States)

    Gozu, Shin-ichiro; Mozume, Teruo

    2018-05-01

    InAlP/InGaAs based coupled double quantum wells (CDQWs) are proposed for optelectronic devices utilizing intersubband transitions. The aim of the proposed CDQW structure was to reduce the Al volume as compared with that in InGaAs/AlAsSb(AlAs/InAlAs) based CDQWs. By careful consideration of the band gap energy as well as conduction band offset and lattice constants for III–V materials, highly strained InAlP was chosen as the barrier material. With the appropriate CDQW structure and under the optimized growth conditions, proposed CDQWs exhibited clear X-ray diffraction satellite peaks, and almost identical optical absorption spectrum as compared with the InGaAs/AlAs/InAlAs CDQWs.

  7. Phase Diagram of the Bose Condensation of Interwell Excitons in GaAs/AlGaAs Double Quantum Wells

    DEFF Research Database (Denmark)

    Dremin, A. A.; Timofeev, V. B.; Larionov, A. V.

    2002-01-01

    The luminescence of interwell excitons in GaAs/AlGaAs double quantum wells (n–i–n heterostructures) with large-scale fluctuations of random potential in the heteroboundary planes was studied at low temperatures down to 0.5 K. The properties of excitons whose photoexcited electron and hole...... was coated with a metal mask containing special openings (windows) of a micron size or smaller. Both photoexcitation and observation of luminescence were performed through these windows by the fiber optic technique. At low pumping powers, the interwell excitons were strongly localized because of the residual...... charged impurities, and the corresponding photoluminescence line was nonuniformly broadened. As the laser excitation power increased, a narrow line due to delocalized excitons arose in a threshold-like manner, after which its intensity rapidly increased with growing pumping and the line itself narrowed...

  8. A compact T-shaped nanodevice for charge sensing of a tunable double quantum dot in scalable silicon technology

    Energy Technology Data Exchange (ETDEWEB)

    Tagliaferri, M.L.V., E-mail: marco.tagliaferri@mdm.imm.cnr.it [Laboratorio MDM, CNR-IMM, Via C. Olivetti 2, 20864 Agrate Brianza (MB) (Italy); Dipartimento di Scienza dei Materiali, Università di Milano Bicocca, Via Cozzi 53, 20125 Milano (Italy); Crippa, A. [Laboratorio MDM, CNR-IMM, Via C. Olivetti 2, 20864 Agrate Brianza (MB) (Italy); Dipartimento di Scienza dei Materiali, Università di Milano Bicocca, Via Cozzi 53, 20125 Milano (Italy); De Michielis, M. [Laboratorio MDM, CNR-IMM, Via C. Olivetti 2, 20864 Agrate Brianza (MB) (Italy); Mazzeo, G.; Fanciulli, M. [Laboratorio MDM, CNR-IMM, Via C. Olivetti 2, 20864 Agrate Brianza (MB) (Italy); Dipartimento di Scienza dei Materiali, Università di Milano Bicocca, Via Cozzi 53, 20125 Milano (Italy); Prati, E. [Laboratorio MDM, CNR-IMM, Via C. Olivetti 2, 20864 Agrate Brianza (MB) (Italy); Istituto di Fotonica e Nanotecnologie, CNR, Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

    2016-03-11

    We report on the fabrication and the characterization of a tunable complementary-metal oxide semiconductor (CMOS) system consisting of two quantum dots and a MOS single electron transistor (MOSSET) charge sensor. By exploiting a compact T-shaped design and few gates fabricated by electron beam lithography, the MOSSET senses the charge state of either a single or double quantum dot at 4.2 K. The CMOS compatible fabrication process, the simplified control over the number of quantum dots and the scalable geometry make such architecture exploitable for large scale fabrication of multiple spin-based qubits in circuital quantum information processing. - Highlights: • Charge sensing of tunable, by position and number, quantum dots is demonstrated. • A compact T-shaped design with five gates at a single metalization level is proposed. • The electrometer is a silicon-etched nanowire acting as a disorder tolerant MOSSET.

  9. Near-infrared intersubband transitions in InGaAs-AlAs-InAlAs double quantum wells

    International Nuclear Information System (INIS)

    Semtsiv, M.P.; Ziegler, M.; Masselink, W.T.; Georgiev, N.; Dekorsy, T.; Helm, M.

    2005-01-01

    Intersubband optical transitions at short wavelengths in strain-compensated In 0.70 Ga 0.30 As--AlAs double quantum wells are investigated by means of mid-infrared absorption. Trade-offs between achieving a high transition energy and a large oscillator strength of the two highest-energy intersubband transitions using our strain-compensation approach are analyzed as a function of the widths of the two wells. Two design strategies leading to relatively strong intersubband optical transitions at 800 meV, 1.55 μm, are described and the corresponding structures grown using gas-source molecular-beam epitaxy on (001)InP are investigated. The strongest intersubband transitions obtained experimentally are generally between 300 and 600 meV, 2-4 μm. Significant oscillator strength, however, also extends out to 800 meV, 1.55 μm

  10. Charged excitonic complexes in GaAs/Al0.35Ga0.65As p-i-n double quantum wells

    DEFF Research Database (Denmark)

    Timofeev, V. B.; Larionov, A. V.; Alessi, M. Grassi

    1999-01-01

    Photoluminescence (PL) and PL excitation measurements (PLE) have been performed in GaAs/AlxGa1-xAs double quantum well (QW) structures under different applied electric fields. An emission due to charged excitons (trions) has been identified in the PL spectra similar to 3 meV below the heavy...

  11. Phase diagram of a two-dimensional liquid in GaAs/AlxGa1-xAs biased double quantum wells

    DEFF Research Database (Denmark)

    Timofeev, V. B.; Larionov, A. V.; Alessi, M. G.

    2000-01-01

    Photoluminescence (PL) and PL excitation (PLE) measurements have been performed in GaAs/AlxGa1-xAs biased double quantum well heterostructures. The recombination of electrons, e, with holes, h, located in the same or in two adjacent wells, has been investigated for different exciting power...

  12. Tilted magnetic field quantum magnetotransport in the double quantum well with a sizable bulk g-factor: InxGa1-xAs/GaAs

    NARCIS (Netherlands)

    Yakunin, M.V.; Galistu, G.; de Visser, A.

    2008-01-01

    Rich patterns of transformations in the structure of quantum Hall (QH) effect and magnetoresistivity under tilted magnetic fields were obtained in the InxGa1-xAs/GaAs double quantum well at mK temperatures. Local features correspond to the calculated intersections of Landau levels from different

  13. UAV Robust Strategy Control Based on MAS

    Directory of Open Access Journals (Sweden)

    Jian Han

    2014-01-01

    Full Text Available A novel multiagent system (MAS has been proposed to integrate individual UAV (unmanned aerial vehicle to form a UAV team which can accomplish complex missions with better efficiency and effect. The MAS based UAV team control is more able to conquer dynamic situations and enhance the performance of any single UAV. In this paper, the MAS proposed and established combines the reacting and thinking abilities to be an initiative and autonomous hybrid system which can solve missions involving coordinated flight and cooperative operation. The MAS uses BDI model to support its logical perception and to classify the different missions; then the missions will be allocated by utilizing auction mechanism after analyzing dynamic parameters. Prim potential algorithm, particle swarm algorithm, and reallocation mechanism are proposed to realize the rational decomposing and optimal allocation in order to reach the maximum profit. After simulation, the MAS has been proved to be able to promote the success ratio and raise the robustness, while realizing feasibility of coordinated flight and optimality of cooperative mission.

  14. NMR imaging

    International Nuclear Information System (INIS)

    Andrew, E.R.

    1983-01-01

    Since hydrogen is the most abundant element in all living organisms, proton NMR lends itself well as a method of investigation in biology and medicine. NMR imaging has some special advantages as a diagnostic tool: no ionizing radiation is used, it is noninvasive; it provides a safer means of imaging than the use of x-rays, gamma rays, positrons, or heavy ions. In contrast with ultrasound, the radiation penetrates the bony structures without attenuation. In additional to morphological information, NMR imaging provides additional diagnostic insights through relaxation parameters, which are not available from other imaging methods. In the decade since the first primitive NMR images were obtained, the quality of images now obtained approaches those from CT x-ray scanners. Prototype instruments are being constructed for clinical evaluation and the first whole-body scanners are beginning to appear on the market at costs comparable to CT scanners. Primary differences in equipment for conventional NMR and NMR imaging are the much larger aperture magnets that are required for the examination of human subjects and the addition of coils to generate field gradients and facilities for manipulating the gradients. Early results from clinical trials in many parts of the world are encouraging, and in a few years, the usefuleness of this modality of medical imaging to the medical profession in diagnosis and treatment of disease will be defined. 10 figures

  15. Insight into the local magnetic environments and deuteron mobility in jarosite (AFe3(SO4)2(OD)6, A = K, Na, D3O) and hydronium alunite ((D3O)Al3(SO4)2(OD,OD2)6), from variable temperature 2H MAS NMR spectroscopy

    DEFF Research Database (Denmark)

    Nielsen, Ulla Gro; Heinmaa, Ivo; Samoson, Ago

    2011-01-01

    to the different temperature dependence of their isotropic shifts. An activation energy of 6.3(4) kJ/mol is determined for the D3O+ motion in the isostructural compound D3OAl3(SO4)2(OD)6. Our NMR results support theories that ascribes the spin glass behavior of (H3O)Fe3(SO4)2(OD)6 is to disorder of the D3O+ ion...... and/or a less distorted Fe coordination environment. No sign of proton transfer reactions from the D3O+ ion to the framework is observed....

  16. Hydrogen and deuterium NMR of solids by magic-angle spinning

    International Nuclear Information System (INIS)

    Eckman, R.R.

    1982-10-01

    The nuclear magnetic resonance of solids has long been characterized by very large specral broadening which arises from internuclear dipole-dipole coupling or the nuclear electric quadrupole interaction. These couplings can obscure the smaller chemical shift interaction and make that information unavailable. Two important and difficult cases are that of hydrogen and deuterium. The development of cross polarization, heteronuclear radiofrequency decoupling, and coherent averaging of nuclear spin interactions has provided measurement of chemical shift tensors in solids. Recently, double quantum NMR and double quantum decoupling have led to measurement of deuterium and proton chemical shift tensors, respectively. A general problem of these experiments is the overlapping of the tensor powder pattern spectra of magnetically distinct sites which cannot be resolved. In this work, high resolution NMR of hydrogen and deuterium in solids is demonstrated. For both nuclei, the resonances are narrowed to obtain liquid-like isotropic spectra by high frequency rotation of the sample about an axis inclined at the magic angle, β/sub m/ = Arccos (3/sup -1/2/), with respect to the direction of the external magnetic field. For deuterium, the powder spectra were narrowed by over three orders of magnitude by magic angle rotation with precise control of β. A second approach was the observation of deuterium double quantum transitions under magic angle rotation. For hydrogen, magic angle rotation alone could be applied to obtain the isotropic spectrum when H/sub D/ was small. This often occurs naturally when the nuclei are semi-dilute or involved in internal motion. In the general case of large H/sub D/, isotropic spectra were obtained by dilution of 1 H with 2 H combined with magic angle rotation. The resolution obtained represents the practical limit for proton NMR of solids

  17. Photoluminescence energy transitions in GaAs-Ga{sub 1-x}Al{sub x}As double quantum wells: Electric and magnetic fields and hydrostatic pressure effects

    Energy Technology Data Exchange (ETDEWEB)

    Lopez, S.Y. [Grupo de Educacion en Ciencias Experimentales y Matematicas-GECEM, Facultad de Educacion, Universidad de Antioquia, AA 1226 Medellin (Colombia); Mora-Ramos, M.E. [Facultad de Ciencias, Universidad Autonoma del Estado de Morelos, Av. Universidad 1001, CP 62209, Cuernavaca, Morelos (Mexico); Duque, C.A., E-mail: cduque@fisica.udea.edu.c [Instituto de Fisica, Universidad de Antioquia, AA 1226 Medellin (Colombia)

    2009-12-15

    The photoluminescence energy transitions in GaAs-Ga{sub 1-x}Al{sub x}As coupled double quantum wells are presented by considering the simultaneous effects of applied electric and magnetic fields and hydrostatic pressure. Calculations have been made in the framework of the effective mass and parabolic band approximations and using a variational procedure. The electric field is taken to be oriented along the growth direction of the heterostructure whereas for the magnetic field both in-plane and in-growth directions have been considered. The results show that the hydrostatic pressure and the applied electric field are two useful tools to tune the direct and indirect exciton transitions in such heterostructures. Our results are in good agreement with previous experimental findings in double quantum wells under applied electric field and hydrostatic pressure.

  18. Photoluminescence energy transitions in GaAs-Ga1-xAlxAs double quantum wells: Electric and magnetic fields and hydrostatic pressure effects

    International Nuclear Information System (INIS)

    Lopez, S.Y.; Mora-Ramos, M.E.; Duque, C.A.

    2009-01-01

    The photoluminescence energy transitions in GaAs-Ga 1-x Al x As coupled double quantum wells are presented by considering the simultaneous effects of applied electric and magnetic fields and hydrostatic pressure. Calculations have been made in the framework of the effective mass and parabolic band approximations and using a variational procedure. The electric field is taken to be oriented along the growth direction of the heterostructure whereas for the magnetic field both in-plane and in-growth directions have been considered. The results show that the hydrostatic pressure and the applied electric field are two useful tools to tune the direct and indirect exciton transitions in such heterostructures. Our results are in good agreement with previous experimental findings in double quantum wells under applied electric field and hydrostatic pressure.

  19. Nonmonotonous electron mobility due to structurally induced resonant coupling of subband states in an asymmetric double quantum well

    Directory of Open Access Journals (Sweden)

    R. K. Nayak

    2015-11-01

    Full Text Available We show that sharp nonmonotic variation of low temperature electron mobility μ can be achieved in GaAs/AlxGa1-xAs barrier delta-doped double quantum well structure due to quantum mechanical transfer of subband electron wave functions within the wells. We vary the potential profile of the coupled structure as a function of the doping concentration in order to bring the subbands into resonance such that the subband energy levels anticross and the eigen states of the coupled structure equally share both the wells thereby giving rise to a dip in mobility. When the wells are of equal widths, the dip in mobility occurs under symmetric doping of the side barriers. In case of unequal well widths, the resonance can be obtained by suitable asymmetric variation of the doping concentrations. The dip in mobility becomes sharp and also the wavy nature of mobility takes a rectangular shape by increasing the barrier width. We show that the dip in mobility at resonance is governed by the interface roughness scattering through step like changes in the subband mobilities. It is also gratifying to show that the drop in mobility at the onset of occupation of second subband is substantially supressed through the quantum mechanical transfer of subband wave functions between the wells. Our results can be utilized for performance enhancement of coupled quantum well devices.

  20. Coherent control of two individual electron spins and influence of hyperfine coupling in a double quantum dot

    International Nuclear Information System (INIS)

    Tarucha, S; Obata, T; Pioro-Ladriere, M; Brunner, R; Shin, Y-S; Kubo, T; Tokura, Y

    2011-01-01

    Electric dipole spin resonance of two individual electrons and the influence of hyperfine coupling on the spin resonance are studied for a double quantum dot equipped with a micro-magnet. The spin resonance occurs by oscillating the electron in each dot at microwave (MW) frequencies in the presence of a micro-magnet induced stray field. The observed continuous wave (CW) and time-resolved spin resonances are consistent with calculations in which the MW induced AC electric field and micro-magnet induced stray field are taken into account. The influence of hyperfine coupling causes an increase and broadening of the respective CW spin resonance peaks through dynamical nuclear polarization when sweeping up the magnetic field. This behaviour appears stronger for the larger of the two spin resonance peaks and in general becomes more pronounced as the MW power increases, both reflecting that the electron-nuclei interaction is more efficient for the stronger spin resonance. In addition the hyperfine coupling effect only becomes pronounced when the MW induced AC magnetic field exceeds the fluctuating nuclear field.

  1. Strong Coupling Cavity QED with Gate-Defined Double Quantum Dots Enabled by a High Impedance Resonator

    Directory of Open Access Journals (Sweden)

    A. Stockklauser

    2017-03-01

    Full Text Available The strong coupling limit of cavity quantum electrodynamics (QED implies the capability of a matterlike quantum system to coherently transform an individual excitation into a single photon within a resonant structure. This not only enables essential processes required for quantum information processing but also allows for fundamental studies of matter-light interaction. In this work, we demonstrate strong coupling between the charge degree of freedom in a gate-defined GaAs double quantum dot (DQD and a frequency-tunable high impedance resonator realized using an array of superconducting quantum interference devices. In the resonant regime, we resolve the vacuum Rabi mode splitting of size 2g/2π=238  MHz at a resonator linewidth κ/2π=12  MHz and a DQD charge qubit decoherence rate of γ_{2}/2π=40  MHz extracted independently from microwave spectroscopy in the dispersive regime. Our measurements indicate a viable path towards using circuit-based cavity QED for quantum information processing in semiconductor nanostructures.

  2. Donor states in a semimagnetic Cd1 -xinMnxin Te /Cd1 -xoutMnxout Te Double Quantum Well

    Science.gov (United States)

    Kalpana, Panneer Selvam; Nithiananthi, Perumal; Jayakumar, Kalyanasundaram

    2017-02-01

    The theoretical investigation has been carried out on the binding energy of donor associated with the electrons confined in a Cd1 -xinMnxin Te /Cd1 -xoutMnxout Te Double Quantum Well (DQW) as a function of central barrier width for various well dimensions and impurity locations in the barrier and the well. The magnetic field can act as a tool to continuously change the interwell coupling inside this DQW systems and its effect on donor binding has also been studied. Moreover, the polaronic corrections, which is due to the strong exchange interaction between the magnetic moment of Mn2+ ion and the spin of the confined carrier, to the binding energy of the hydrogenic donor impurity has also been estimated with and without the application of magnetic field. The binding energy of the donor impurity is determined by solving the Schrodinger equation variationally in the effective mass approximation and the effect due to Bound Magnetic Polaron (BMP) is included using mean field theory with the modified Brillouin function. The results are reported and discussed.

  3. Computer assisted design of poly-silicon gated enhancement-mode, lateral double quantum dot devices for quantum computing

    Science.gov (United States)

    Bishop, Nathaniel; Young, Ralph; Borras Pinilla, Carlos; Stalford, Harold; Nielsen, Erik; Muller, Richard; Rahman, Rajib; Tracy, Lisa; Wendt, Joel; Lilly, Michael; Carroll, Malcolm

    2012-02-01

    We discuss trade-offs of different double quantum dot and charge sensor lay-outs using computer assisted design (CAD). We use primarily a semi-classical model, augmented with a self-consistent configuration interaction method. Although CAD for quantum dots is difficult due to uncontrolled factors (e.g., disorder), different ideal designs can still be compared. Comparisons of simulation and measured dot characteristics, such as capacitance, show that CAD can agree well with experiment for relevant cases. CAD results comparing several different designs will be discussed including a comparison to measurement results from the same designs. Trade-offs between poly-silicon and metal gate lay-outs will also be discussed. This work was performed, in part, at the Center for Integrated Nanotechnologies, a U.S. DOE, Office of Basic Energy Sciences user facility. The work was supported by the Sandia National Laboratories Directed Research and Development Program. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  4. Single-electron regime and Pauli spin blockade in a silicon metal-oxide-semiconductor double quantum dot

    Science.gov (United States)

    Rochette, Sophie; Ten Eyck, Gregory A.; Pluym, Tammy; Lilly, Michael P.; Carroll, Malcolm S.; Pioro-Ladrière, Michel

    2015-03-01

    Silicon quantum dots are promising candidates for quantum information processing as spin qubits with long coherence time. We present electrical transport measurements on a silicon metal-oxide-semiconductor (MOS) double quantum dot (DQD). First, Coulomb diamonds measurements demonstrate the one-electron regime at a relatively high temperature of 1.5 K. Then, the 8 mK stability diagram shows Pauli spin blockade with a large singlet-triplet separation of approximatively 0.40 meV, pointing towards a strong lifting of the valley degeneracy. Finally, numerical simulations indicate that by integrating a micro-magnet to those devices, we could achieve fast spin rotations of the order of 30 ns. Those results are part of the recent body of work demonstrating the potential of Si MOS DQD as reliable and long-lived spin qubits that could be ultimately integrated into modern electronic facilities. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  5. On the validity of microscopic calculations of double-quantum-dot spin qubits based on Fock-Darwin states

    Science.gov (United States)

    Chan, GuoXuan; Wang, Xin

    2018-04-01

    We consider two typical approximations that are used in the microscopic calculations of double-quantum dot spin qubits, namely, the Heitler-London (HL) and the Hund-Mulliken (HM) approximations, which use linear combinations of Fock-Darwin states to approximate the two-electron states under the double-well confinement potential. We compared these results to a case in which the solution to a one-dimensional Schr¨odinger equation was exactly known and found that typical microscopic calculations based on Fock-Darwin states substantially underestimate the value of the exchange interaction, which is the key parameter that controls the quantum dot spin qubits. This underestimation originates from the lack of tunneling of Fock-Darwin states, which is accurate only in the case with a single potential well. Our results suggest that the accuracies of the current two-dimensional molecular- orbit-theoretical calculations based on Fock-Darwin states should be revisited since underestimation could only deteriorate in dimensions that are higher than one.

  6. Effects of hydrostatic pressure and temperature on interband optical transitions in InAs/GaAs vertically coupled double quantum dots

    International Nuclear Information System (INIS)

    Baghramyan, H M; Barseghyan, M G; Kirakosyan, A A

    2012-01-01

    We consider the effect of hydrostatic pressure, temperature and the variations of structure's sizes on interband transition energy and absorption coefficient in InAs/GaAs vertically coupled double quantum dots. The threshold energy of interband optical transitions is examined as a function of hydrostatic pressure and temperature for the different geometries of the structure. We also investigated the dependencies of the interband light absorption coefficient on the incident photon energy.

  7. On the use of ultracentrifugal devices for routine sample preparation in biomolecular magic-angle-spinning NMR.

    Science.gov (United States)

    Mandal, Abhishek; Boatz, Jennifer C; Wheeler, Travis B; van der Wel, Patrick C A

    2017-03-01

    A number of recent advances in the field of magic-angle-spinning (MAS) solid-state NMR have enabled its application to a range of biological systems of ever increasing complexity. To retain biological relevance, these samples are increasingly studied in a hydrated state. At the same time, experimental feasibility requires the sample preparation process to attain a high sample concentration within the final MAS rotor. We discuss these considerations, and how they have led to a number of different approaches to MAS NMR sample preparation. We describe our experience of how custom-made (or commercially available) ultracentrifugal devices can facilitate a simple, fast and reliable sample preparation process. A number of groups have since adopted such tools, in some cases to prepare samples for sedimentation-style MAS NMR experiments. Here we argue for a more widespread adoption of their use for routine MAS NMR sample preparation.

  8. On the use of ultracentrifugal devices for routine sample preparation in biomolecular magic-angle-spinning NMR

    Energy Technology Data Exchange (ETDEWEB)

    Mandal, Abhishek; Boatz, Jennifer C. [University of Pittsburgh School of Medicine, Department of Structural Biology (United States); Wheeler, Travis B. [University of Pittsburgh School of Medicine, Department of Cell Biology (United States); Wel, Patrick C. A. van der, E-mail: vanderwel@pitt.edu [University of Pittsburgh School of Medicine, Department of Structural Biology (United States)

    2017-03-15

    A number of recent advances in the field of magic-angle-spinning (MAS) solid-state NMR have enabled its application to a range of biological systems of ever increasing complexity. To retain biological relevance, these samples are increasingly studied in a hydrated state. At the same time, experimental feasibility requires the sample preparation process to attain a high sample concentration within the final MAS rotor. We discuss these considerations, and how they have led to a number of different approaches to MAS NMR sample preparation. We describe our experience of how custom-made (or commercially available) ultracentrifugal devices can facilitate a simple, fast and reliable sample preparation process. A number of groups have since adopted such tools, in some cases to prepare samples for sedimentation-style MAS NMR experiments. Here we argue for a more widespread adoption of their use for routine MAS NMR sample preparation.

  9. Compact NMR

    Energy Technology Data Exchange (ETDEWEB)

    Bluemich, Bernhard; Haber-Pohlmeier, Sabina; Zia, Wasif [RWTH Aachen Univ. (Germany). Inst. fuer Technische und Makromolekulare Chemie (ITMC)

    2014-06-01

    Nuclear Magnetic Resonance (NMR) spectroscopy is the most popular method for chemists to analyze molecular structures, while Magnetic Resonance Imaging (MRI) is a non-invasive diagnostic tool for medical doctors that provides high-contrast images of biological tissue. In both applications, the sample (or patient) is positioned inside a large, superconducting magnet to magnetize the atomic nuclei. Interrogating radio-frequency pulses result in frequency spectra that provide the chemist with molecular information, the medical doctor with anatomic images, and materials scientist with NMR relaxation parameters. Recent advances in magnet technology have led to a variety of small permanent magnets to allow compact and low-cost instruments. The goal of this book is to provide an introduction to the practical use of compact NMR at a level nearly as basic as the operation of a smart phone.

  10. Spin-polarization and spin-dependent logic gates in a double quantum ring based on Rashba spin-orbit effect: Non-equilibrium Green's function approach

    International Nuclear Information System (INIS)

    Eslami, Leila; Esmaeilzadeh, Mahdi

    2014-01-01

    Spin-dependent electron transport in an open double quantum ring, when each ring is made up of four quantum dots and threaded by a magnetic flux, is studied. Two independent and tunable gate voltages are applied to induce Rashba spin-orbit effect in the quantum rings. Using non-equilibrium Green's function formalism, we study the effects of electron-electron interaction on spin-dependent electron transport and show that although the electron-electron interaction induces an energy gap, it has no considerable effect when the bias voltage is sufficiently high. We also show that the double quantum ring can operate as a spin-filter for both spin up and spin down electrons. The spin-polarization of transmitted electrons can be tuned from −1 (pure spin-down current) to +1 (pure spin-up current) by changing the magnetic flux and/or the gates voltage. Also, the double quantum ring can act as AND and NOR gates when the system parameters such as Rashba coefficient are properly adjusted

  11. Perspective of MAS in Power System via a Fuzzy Framework

    Directory of Open Access Journals (Sweden)

    S. Razini

    2017-03-01

    Full Text Available Multi agent systems (MAS are popularly used in practice, however; a few studies have looked at MAS capabilities from the power engineering perspective. This paper presents the results of an investigation concerning the compatibility of MAS capabilities in different power engineering categories. Five MAS capabilities and seven power system categories are established. A framework for applying MAS in power engineering is developed. A fuzzy inference system is adopted to evaluate the paper proposed framework. Two approaches, namely simulation and real, are considered for different power categories. The paper shows that MAS capabilities are generally compatible with both approaches, although compatibility of MAS with real approach is more significant. The paper concludes that in the near future MAS is anticipated to be a key important tool in the development of intelligent systems and smart grids in power system. This paper contributes to thinking on perspective of MAS in power System.

  12. NMR imaging

    International Nuclear Information System (INIS)

    Ouchi, Toshihiro; Steiner, R.E.

    1984-01-01

    Three epidermoid and two dermoid tumours, pathologically proven, were examined by NMR and CT scans. Although most brain tumours have a low signal with a long T 1 , a dermoid cyst and one of the two components of the other dermoid tumour had a high signal and therefore a short T 1 . All three epidermoid tumours had a low signal and a long T 1 . Because of the high level contrast between some of the tumours and cerebrospinal fluid, NMR is helpful to detect the lesion. Neither of the liquid fluid levels in the tumour cysts or floating fat in the subarachnoid space was recognized in one patients, but the fine leakage of the content from the epidermoid cyst into the lateral ventricle was detected on a saturation recovery 1000 image in one case. (author)

  13. Solid State NMR Characterization of Complex Metal Hydrides systems for Hydrogen Storage Applications

    Directory of Open Access Journals (Sweden)

    Son-Jong Hwang

    2011-12-01

    Full Text Available Solid state NMR is widely applied in studies of solid state chemistries for hydrogen storage reactions. Use of 11B MAS NMR in studies of metal borohydrides (BH4 is mainly focused, revisiting the issue of dodecaborane formation and observation of 11B{1H} Nuclear Overhauser Effect.

  14. Interwell radiative recombination in the presence of random potential fluctuations in GaAs/AlGaAs biased double quantum wells

    DEFF Research Database (Denmark)

    Timofeev, V.B.; Larionov, A.V.; Ioselevich, A.S.

    1998-01-01

    narrowing with temperature increase from 4.5 to 30 K. A theoretical model is presented which explains the observed narrowing in terms of lateral thermally activated tunneling of spatially separated e-h pairs localized by random potential fluctuations in the quantum wells. (C) 1998 American Institute......The interwell radiative recombination from biased double quantum wells (DQW) in pin GaAs/AlGaAs heterostructures is investigated at different temperatures and external electrical fields. The luminescence line of interwell recombination of spatially separated electron-hole pairs exhibits systematic...

  15. Sensitivity and Resolution Enhanced Solid-State NMR for Paramagnetic Systems and Biomolecules under Very Fast Magic Angle Spinning

    KAUST Repository

    Parthasarathy, Sudhakar; Nishiyama, Yusuke; Ishii, Yoshitaka

    2013-01-01

    Recent research in fast magic angle spinning (MAS) methods has drastically improved the resolution and sensitivity of NMR spectroscopy of biomolecules and materials in solids. In this Account, we summarize recent and ongoing developments

  16. NMR spectroscopy

    International Nuclear Information System (INIS)

    Gruenert, J.

    1989-01-01

    The book reviews the applications of NMR-spectroscopy in medicine and biology. The first chapter of about 40 pages summarizes the history of development and explains the chemical and physical fundamentals of this new and non-invasive method in an easily comprehensible manner. The other chapters summarize diagnostic results obtained with this method in organs and tissues, so that the reader will find a systematic overview of the available findings obtained in the various organ systems. It must be noted, however, that ongoing research work and new insight quite naturally will necessitate corrections to be done, as is the case here with some biochemical interpretations which would need adjustment to latest research results. NMR-spectroscopy is able to measure very fine energy differences on the molecular level, and thus offers insight into metabolic processes, with the advantage that there is no need of applying ionizing radiation in order to qualitatively or quantitatively analyse the metabolic processes in the various organ systems. (orig./DG) With 40 figs., 4 tabs [de

  17. Modification and intercalation of layered zirconium phosphates: a solid-state NMR monitoring.

    Science.gov (United States)

    Bakhmutov, Vladimir I; Kan, Yuwei; Sheikh, Javeed Ahmad; González-Villegas, Julissa; Colón, Jorge L; Clearfield, Abraham

    2017-07-01

    Several layered zirconium phosphates treated with Zr(IV) ions, modified by monomethoxy-polyethyleneglycol-monophosphate and intercalated with doxorubicin hydrochloride have been studied by solid-state MAS NMR techniques. The organic components of the phosphates have been characterized by the 13 C{ 1 H} CP MAS NMR spectra compared with those of initial compounds. The multinuclear NMR monitoring has provided to establish structure and covalent attachment of organic/inorganic moieties to the surface and interlayer spaces of the phosphates. The MAS NMR experiments including kinetics of proton-phosphorus cross polarization have resulted in an unusual structure of zirconium phosphate 6 combining decoration of the phosphate surface by polymer units and their partial intercalation into the interlayer space. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  18. DNP-enhanced solid-state NMR spectroscopy of active pharmaceutical ingredients.

    Science.gov (United States)

    Zhao, Li; Pinon, Arthur C; Emsley, Lyndon; Rossini, Aaron J

    2017-11-28

    Solid-state NMR spectroscopy has become a valuable tool for the characterization of both pure and formulated active pharmaceutical ingredients (APIs). However, NMR generally suffers from poor sensitivity that often restricts NMR experiments to nuclei with favorable properties, concentrated samples, and acquisition of one-dimensional (1D) NMR spectra. Here, we review how dynamic nuclear polarization (DNP) can be applied to routinely enhance the sensitivity of solid-state NMR experiments by one to two orders of magnitude for both pure and formulated APIs. Sample preparation protocols for relayed DNP experiments and experiments on directly doped APIs are detailed. Numerical spin diffusion models illustrate the dependence of relayed DNP enhancements on the relaxation properties and particle size of the solids and can be used for particle size determination when the other factors are known. We then describe the advanced solid-state NMR experiments that have been enabled by DNP and how they provide unique insight into the molecular and macroscopic structure of APIs. For example, with large sensitivity gains provided by DNP, natural isotopic abundance, 13 C- 13 C double-quantum single-quantum homonuclear correlation NMR spectra of pure APIs can be routinely acquired. DNP also enables solid-state NMR experiments with unreceptive quadrupolar nuclei such as 2 H, 14 N, and 35 Cl that are commonly found in APIs. Applications of DNP-enhanced solid-state NMR spectroscopy for the molecular level characterization of low API load formulations such as commercial tablets and amorphous solid dispersions are described. Future perspectives for DNP-enhanced solid-state NMR experiments on APIs are briefly discussed. Copyright © 2017 John Wiley & Sons, Ltd.

  19. Solid-state 13C magic angle spinning NMR spectroscopy characterization of particle size structural variations in synthetic nanodiamonds

    International Nuclear Information System (INIS)

    Alam, Todd M.

    2004-01-01

    Solid-state 13 C magic angle spinning (MAS) NMR spectroscopy has been used to quantify the different carbon species observed in synthetically produced nanodiamonds. Two different diamond-like carbon species were observed using 13 C MAS NMR, which have been attributed to a highly ordered crystalline diamond phase and a disordered crystalline diamond phase. The relative ratio of these different diamond phases was found to vary with the particle size of the nanodiamond materials

  20. Novel NMR tools to study structure and dynamics of biomembranes.

    Science.gov (United States)

    Gawrisch, Klaus; Eldho, Nadukkudy V; Polozov, Ivan V

    2002-06-01

    Nuclear magnetic resonance (NMR) studies on biomembranes have benefited greatly from introduction of magic angle spinning (MAS) NMR techniques. Improvements in MAS probe technology, combined with the higher magnetic field strength of modern instruments, enables almost liquid-like resolution of lipid resonances. The cross-relaxation rates measured by nuclear Overhauser enhancement spectroscopy (NOESY) provide new insights into conformation and dynamics of lipids with atomic-scale resolution. The data reflect the tremendous motional disorder in the lipid matrix. Transfer of magnetization by spin diffusion along the proton network of lipids is of secondary relevance, even at a long NOESY mixing time of 300 ms. MAS experiments with re-coupling of anisotropic interactions, like the 13C-(1)H dipolar couplings, benefit from the excellent resolution of 13C shifts that enables assignment of the couplings to specific carbon atoms. The traditional 2H NMR experiments on deuterated lipids have higher sensitivity when conducted on oriented samples at higher magnetic field strength. A very large number of NMR parameters from lipid bilayers is now accessible, providing information about conformation and dynamics for every lipid segment. The NMR methods have the sensitivity and resolution to study lipid-protein interaction, lateral lipid organization, and the location of solvents and drugs in the lipid matrix.

  1. Solid state NMR study of cumbaru flour

    International Nuclear Information System (INIS)

    Nogueira, Jose S.; Bathista, Andre L.B.S.; Silva, Emerson O.; Priante Filho, Nicolau; Tavares, Maria I.B.

    2001-01-01

    The polysaccharide obtained by seed of Dipteryx alata Vog, has been characterised by 13 C solid state, using the basic routine techniques, like MAS and CPMAS and by the proton spin-lattice relaxation time in the rotating frame parameter (T 1 H ρ). Knowing that the chemical structure and molecular dynamic are extremely necessary route to obtain information on the polysaccharides, this work contributes to the classification of the seed containing in the cumbaru fruit to get response on its application. To obtain the initial responses for our purposes some solid state NMR techniques were chosen. The CPMAS 13 C NMR spectrum of the polysaccharide was investigated to know if it has some crystallinity. The MAS 13 C NMR spectrum showed the presence of domains with distinct molecular mobility, because these domains will differ basically in the distribution size and chain packing. The variable contact time experiment was used to analyse the distribution form of 13 C decays, which give us more information about sample heterogeneity. The T 1 H ρHr values were obtained from the variable contact time and by delayed contact time experiment, because these parameter indicate the order of polysaccharides. From the values of this parameter, we found that this polysaccharide is completely non-ordered. (author)

  2. Structural characteristics of marine sedimentary humic acids by CP/MAS sup(13)C NMR spectroscopy

    Digital Repository Service at National Institute of Oceanography (India)

    Sardessai, S.; Wahidullah, S.

    quino- nes or semiquinones which exhibit 13C resonance at around 195 ppm. Free radicals of semiquinone type have been reported from the aquatic environment [2]. Spectra of all the four samples show absorption at 195 ppm. The total acidity of marine..., significant resonance at 55 ppm (8.9) from aromatic methoxy carbon suggests that phenol is present mostly as methyl ether and not as free phenol. The signal at 55 ppm is also attributed to aliphatic carbon adjacent to the amino functional group as in amino...

  3. HR-MAS NMR metabolomics of 'Swingle' citrumelo rootstock genetically modified to overproduce proline.

    Science.gov (United States)

    de Oliveira, Caroline S; Carlos, Eduardo F; Vieira, Luiz G E; Lião, Luciano M; Alcantara, Glaucia B

    2014-08-01

    The accumulation of proline is a typical physiological response to abiotic stresses in higher plants. 'Swingle' citrumelo, an important rootstock for citrus production, has been modified with a mutated Δ(1)-pyrroline-5-carboxylate synthetase gene (VaP5CSF129A) linked to the cauliflower mosaic virus 35S promoter to induce the overproduction of free proline. This paper presents a comparative metabolomic study of nontransgenic versus transgenic 'Swingle' citrumelo plants with high endogenous proline. (1)H high-resolution magic angle spinning nuclear magnetic resonance spectroscopy and multivariate analysis showed significant differences in some metabolites between the nontransgenic and transgenic leaves and roots. The overproduction of proline has reduced the sucrose content in transgenic leaves, revealing a metabolic cost for these plants. In roots, the high level of free proline acts for the adjustment of cation-anion balance, causing the reduction of acetic acid content. The same sucrose level in roots indicates that they can be considered as sucrose sink. Similar behavior may be waited for fruits produced on transgenic rootstock. Copyright © 2014 John Wiley & Sons, Ltd.

  4. In-plane magneto-photoluminescence studies of modulation-doped GaAs/AlGaAs coupled double quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    KIM,YONGMIN; PERRY,C.H.; SIMMONS,JERRY A.; KLEM,JOHN F.

    2000-05-11

    In-plane magnetic field photoluminescence spectra from n series of n-type modulation doped GaAs/Al{sub 0.3}Ga{sub 0.7}As coupled double quantum wells show distinctive doublet structures related to the tunnel-split ground sub-level states. The magnetic field behavior of the upper transition from the antisymmetric state strongly depends on sample mobility. In a lower mobility sample, the transition energy displays an N-type kink with field (namely a maximum followed by a minimum), whereas higher mobility samples have a linear dependence. The former is attributed to a coupling mechanism due to homogeneous broadening of the electron and hole states. The results are in good agreement with recent theoretical calculations.

  5. Exciton-related nonlinear optical absorption and refractive index change in GaAs-Ga{sub 1-x}Al{sub x}As double quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Miranda, Guillermo L. [Fisica Teorica y Aplicada, Escuela de Ingenieria de Antioquia, A.A. 7516 Medellin (Colombia); Instituto de Fisica, Universidad de Antioquia, AA 1226 Medellin (Colombia); Mora-Ramos, Miguel E., E-mail: memora@uaem.mx [Fisica Teorica y Aplicada, Escuela de Ingenieria de Antioquia, A.A. 7516 Medellin (Colombia); Facultad de Ciencias, Universidad Autonoma del Estado de Morelos, Av. Universidad 1001, C.P. 62209 Cuernavaca, Morelos (Mexico); Instituto de Fisica, Universidad de Antioquia, AA 1226 Medellin (Colombia); Duque, Carlos A. [Instituto de Fisica, Universidad de Antioquia, AA 1226 Medellin (Colombia)

    2013-01-15

    In this work the variations of the exciton-related optical absorption and the change of the refractive index in a GaAs-(Ga,Al)As double quantum well as functions of the geometric parameters of the heterostructure are investigated. The variational method is applied within the framework of the parabolic band and effective mass approximations, in order to obtain the 1s-like exciton energy spectrum. The outcome for the related optical coefficients shows a quenched and redshifted light absorption as a result of the increment in the inner barrier and right-hand well widths, with the possibility of an enhancement of the excitonic contribution to the relative change in the refractive index.

  6. DAMPAK KEBIJAKAN PEMERINTAH TERHADAP KOMODITAS PISANG MAS KIRANA

    Directory of Open Access Journals (Sweden)

    Ariq Dewi Maharani

    2016-10-01

    Full Text Available ABSTRAKPenelitian ini bertujuan untuk menganalisis aspek profitabilitas pisang mas Kirana di Kabupaten Lumajang, dan menganalisis dampak kebijakan pemerintah terhadap pisang mas Kirana di Kabupaten Lumajang. Penentuan lokasi dilakukan secara sengaja (purposive method di Kabupaten Lumajang. Data yang digunakan meliputi data primer dan data sekunder. Analisa data menggunakan Policy Analysis Matrix (PAM untuk menganalisis aspek profitabilitas dan dampak kebijakan pemerintah terhadap pisang mas Kirana. Hasil penelitian menunjukkan bahwa Komoditas pisang mas Kirana menguntungkan secara finansial dan ekonomi yang ditunjukkan dengan keuntungan privat (PP Rp 10.444.911,8 per hektar dan keuntungan sosial (SP sebesar Rp 23.108.983,7 per hektar. Keuntungan privat pisang mas Kirana lebih kecil daripada keuntungan sosialnya (PPmas Kirana, terdapat dampak kebijakan subsidi terhadap harga-harga input pada usahatani pisang mas Kirana; masih belum ada lembaga yang dapat memberikan pelayanan yang kompetitif serta informasi yang lengkap dan rendahnya harga beli pisang mas Kirana di dalam negeri. ABSTRACTThe purpose of this research for: to analyse the aspect of profitability Kirana Mas banana and to analyse impact of government policy on Kirana Mas banana in Lumajang District. Determination of location was done intentionally or purposive method in Lumajang regency. The data that was used covering primary data and secondary data. Data analysis used Policy Analysis Matrix (PAM for knowing of profitability aspect and impact of government policy on Kirana Mas banana. The results showed that Commodity of Kirana Mas banana has financially and economically beneficial, shown by private profit (PP Rp 10,444,911.8 per hectare and social benefits (SP Rp 23,108,983.7 per hectare. Private profits of “Kirana mas” banana are smaller than social benefit (PP

  7. CAMEX-4 ER-2 MODIS AIRBORNE SIMULATOR (MAS) V1

    Data.gov (United States)

    National Aeronautics and Space Administration — The MODIS Airborne Simulator (MAS) is an airborne scanning spectrometer that acquires high spatial resolution imagery of cloud and surface features from its vantage...

  8. Multinuclear solid-state high-resolution and C-13 -{Al-27} double-resonance magic-angle spinning NMR studies on aluminum alkoxides

    NARCIS (Netherlands)

    Abraham, A.; Prins, R.; Bokhoven, J.A. van; Eck, E.R.H. van; Kentgens, A.P.M.

    2006-01-01

    A combination of Al-27 magic-angle spinning (MAS)/multiple quantum (MQ)-MAS, C-13-H-1 CPMAS, and C-13-{Al-27} transfer of population in double-resonance (TRAPDOR) nuclear magnetic resonance (NMR) were used for the structural elucidation of the aluminum alkoxides aluminum ethoxide, aluminum

  9. Experimental solid state NMR of gas hydrates : problems and solutions

    Energy Technology Data Exchange (ETDEWEB)

    Moudrakovski, I.; Lu, H.; Ripmeester, J. [National Research Council of Canada, Ottawa, ON (Canada). Steacie Inst. for Molecular Sciences; Kumar, R.; Susilo, R. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemical and Biological Engineering; Luzi, M. [GeoForschungsZentrum Potsdam, Potsdam (Germany)

    2008-07-01

    Solid State NMR is a suitable spectroscopic technique for hydrate research for several reasons, including its capability to distinguish between different structural types of hydrates, its quantitative nature and potential for both in-situ and time resolved experiments. This study illustrated the applications of solid state NMR for compositional and structural studies of clathrate hydrates, with particular emphasis on experimental techniques and potential ways to overcome technical difficulties. In order to use the method to its full capacity, some instrumental developments are needed to adapt it to the specific experimental requirements of hydrate studies, such as very low temperatures and high pressures. This presentation discussed the quantification of the Carbon-13 spectra with examples from natural and synthetic hydrates prepared from multi-component mixtures of hydrocarbons. The main approach used for the first two examples was Carbon-13 NMR with Magic Angle Spinning (MAS) at -100 degrees C. The detailed characterization of mixed hydrogen hydrates required low temperature hydrogen MAS. The quantification problems encountered during these experiments were also discussed. The purpose of these recent experimental developments was to prompt wider application of Solid State NMR in hydrate research. NMR proved to be a viable method for analyzing the composition and structure of multi-component mixed gas hydrates; characterizing natural gas hydrates; and, evaluating the formation conditions and properties of mixed hydrogen hydrates. The limitations of the method were highlighted and sensible choices of experimental conditions and techniques that ensure accurate results were discussed. 34 refs., 10 figs.

  10. NMR of lignins

    Science.gov (United States)

    John Ralph; Larry L. Landucci

    2010-01-01

    This chapter will consider the basic aspects and findings of several forms of NMR spectroscopy, including separate discussions of proton, carbon, heteronuclear, and multidimensional NMR. Enhanced focus will be on 13C NMR, because of its qualitative and quantitative importance, followed by NMR’s contributions to our understanding of lignin...

  11. The structure of phosphate and borosilicate glasses and their structural evolution at high temperatures as studied with solid state NMR spectroscopy: Phase separation, crystallisation and dynamic species exchange

    International Nuclear Information System (INIS)

    Wegner, S.; Van Wullen, L.; Tricot, G.; Tricot, G.

    2010-01-01

    In this contribution we present an in-depth study of the network structure of different phosphate based and borosilicate glasses and its evolution at high temperatures. Employing a range of advanced solid state NMR methodologies, complemented by the results of XPS, the structural motifs on short and intermediate length scales are identified. For the phosphate based glasses, at temperatures above the glass transition temperature Tg, structural relaxation processes and the devitrification of the glasses were monitored in situ employing MAS NMR spectroscopy and X-ray diffraction. Dynamic species exchange involving rapid P-O-P and P-O-Al bond breaking and reforming was observed employing in situ 27 Al and 31 P MAS NMR spectroscopy and could be linked to viscous flow. For the borosilicate glasses, an atomic scale investigation of the phase separation processes was possible in a combined effort of ex situ NMR studies on glass samples with different thermal histories and in situ NMR studies using high temperature MAS NMR spectroscopy including 11 B MAS, 29 Si MAS and in situ 29 Si{ 11 B} REAPDOR NMR spectroscopy. (authors)

  12. Competition between the In/Ga intermixing and the electronic coupling effects in self-assembled InAs/GaAs double-quantum-dots

    Energy Technology Data Exchange (ETDEWEB)

    Pocas, Luiz Carlos; Sawata, Marcella Ferraz [Universidade Tecnologica Federal do Parana (UTFPR), Apucarana, PR (Brazil); Lourenco, Sidney Alves [Universidade Tecnologica Federal do Parana (UTFPR), Londrina, PR (Brazil); Laureto, Edson; Duarte, Jose Leonil; Dias, Ivan Frederico Lupiano [Universidade Estadual de Londrina (UEL), PR (Brazil). Dept. de Fisica; Quivy, A.A. [Universidade de Sao Paulo (IF/USP), SP (Brazil). Inst. de Fisica

    2012-07-01

    Full text: The notable progress in the fabrication of low-dimensional semiconductor structures during the last years has made it possible to reduce the effective device dimension from three-dimensional bulk materials, to low dimensional quantum systems, as for example, to quasi-two dimensional quantum well systems and to quasi-zero dimensional quantum dots systems. Semiconductors quantum dots (QDs) have attracted considerable interest from both fundamental and technological point of view and have been extensively studied in aspects involving its structural properties and the electronic structure of the confined charge carriers. These systems have been utilized for applications on optoelectronics devices such as lasers, detectors, photodiodes, solar cells, etc. In despite of its fundamental importance, many aspects of their behavior are still not fully understood including, as for example, carrier capture and escape, optical transitions, effects of the inhomogeneous size and energy distribution, etc. Quantum dots grown by Stranski-Krastanov (SK) technique are self-assembled islands, favored by relaxation of the elastic energy that emerge due to the difference of lattice parameter between the epitaxial layer and the substratum. One of the challenges in growing of QDs by SK is to have control of both size and distribution of the islands in the samples. Recently, the growth of samples with vertically stacked multilayer separated by a layer of another semiconductor material, known as stacked QDs, have shown a vertical alignment of QDs which leads to a better QDs size distribution for the upper layers. The strength of electronic coupling, in the case of vertically stacked QDs, as well as the QDs size distribution, is controlled by thickness of the layers that separate the quantum dots (spacer layers). In this work we present a study from a set of self-assembled stacked InAs/GaAs double-quantum-dots grown on GaAs-(001) substrates by molecular beam epitaxy obtained by SK

  13. Some double resonance and multiple quantum NMR studies in solids

    Energy Technology Data Exchange (ETDEWEB)

    Wemmer, D.E.

    1978-08-01

    The first section of this work presents the theory and experimental applications to analysis of molecular motion of chemical shielding lineshapes obtained with high resolution double resonance NMR techniques. Analysis of /sup 13/C powder lineshapes in hexamethylbenzene (HMB) and decamethylferrocene (DMFe) show that these molecules reorient in a jumping manner about the symmetry axis. Analysis of proton chemical shielding lineshapes of residual protons in heavy ice (D/sub 2/O) show that protons are exchanged among the tetrahedral positions of neighboring oxygen atoms, consistent with motion expected from defect migration. The second section describes the application of Fourier Transform Double Quantum NMR to measurement of chemical shielding of deuterium in powder samples. Studies of partially deuterated benzene and ferrocene give equal shielding anisotropies, ..delta..sigma = -6.5 ppM. Theoretical predictions and experimental measurements of dipolar couplings between deuterons using FTDQ NMR are presented. Crystals of BaClO/sub 3/.D/sub 2/O, ..cap alpha..,..beta.. d-2 HMB and ..cap alpha..,..beta..,..gamma.. d-3 HMB were studied, as were powders of d-2 HMB and anisic acid. The third section discusses general multiple quantum spectroscopy in dipolar coupled spin systems. Theoretical description is made for creation and detection of coherences between states without quantum number selection rules ..delta..m = +-1. Descriptions of techniques for partial selectivity of order in preparation and detection of multiple quantum coherences are made. The effects on selectivity and resolution of echo pulses during multiple quantum experiments are discussed. Experimental observation of coherences up to order 6 have been made in a sample of benzene dissolved in a liquid crystal. Experimental verifications of order selection and echo generation have been made.

  14. Some double resonance and multiple quantum NMR studies in solids

    International Nuclear Information System (INIS)

    Wemmer, D.E.

    1978-08-01

    The first section of this work presents the theory and experimental applications to analysis of molecular motion of chemical shielding lineshapes obtained with high resolution double resonance NMR techniques. Analysis of 13 C powder lineshapes in hexamethylbenzene (HMB) and decamethylferrocene (DMFe) show that these molecules reorient in a jumping manner about the symmetry axis. Analysis of proton chemical shielding lineshapes of residual protons in heavy ice (D 2 O) show that protons are exchanged among the tetrahedral positions of neighboring oxygen atoms, consistent with motion expected from defect migration. The second section describes the application of Fourier Transform Double Quantum NMR to measurement of chemical shielding of deuterium in powder samples. Studies of partially deuterated benzene and ferrocene give equal shielding anisotropies, Δsigma = -6.5 ppM. Theoretical predictions and experimental measurements of dipolar couplings between deuterons using FTDQ NMR are presented. Crystals of BaClO 3 .D 2 O, α,β d-2 HMB and α,β,γ d-3 HMB were studied, as were powders of d-2 HMB and anisic acid. The third section discusses general multiple quantum spectroscopy in dipolar coupled spin systems. Theoretical description is made for creation and detection of coherences between states without quantum number selection rules Δm = +-1. Descriptions of techniques for partial selectivity of order in preparation and detection of multiple quantum coherences are made. The effects on selectivity and resolution of echo pulses during multiple quantum experiments are discussed. Experimental observation of coherences up to order 6 have been made in a sample of benzene dissolved in a liquid crystal. Experimental verifications of order selection and echo generation have been made

  15. A combined NMR and XRD study of AFI and AEL type molecular sieves

    NARCIS (Netherlands)

    Peeters, M.P.J.; Ven, van de L.J.M.; Haan, de J.W.; Hooff, van J.H.C.

    1993-01-01

    Calcined dehydrated AlPO4-5 was studied by x-ray powder diffraction, 31P MAS, and 27Al double-resonance (DOR) NMR. Three crystallog. different sites can be distinguished in the structure of dehydrated AlPO4-5 in the ratio 1:1:1. The obsd. splitting of the NMR spectra is correlated to the line width

  16. Increased vascular sympathetic modulation in mice with Mas receptor deficiency

    Science.gov (United States)

    Rabello Casali, Karina; Ravizzoni Dartora, Daniela; Moura, Marina; Bertagnolli, Mariane; Bader, Michael; Haibara, Andrea; Alenina, Natalia; Irigoyen, Maria Claudia; Santos, Robson A

    2016-01-01

    Introduction: The angiotensin-converting enzyme 2 (ACE2)/angiotensin (Ang)-(1–7)/Mas axis could modulate the heart rate (HR) and blood pressure variabilities (BPV) which are important predictors of cardiovascular risk and provide information about the autonomic modulation of the cardiovascular system. Therefore we investigated the effect of Mas deficiency on autonomic modulation in wild type and Mas-knockout (KO) mice. Methods: Blood pressure was recorded at high sample rate (4000 Hz). Stationary sequences of 200–250 beats were randomly chosen. Frequency domain analysis of HR and BPV was performed with an autoregressive algorithm on the pulse interval sequences and on respective systolic sequences. Results: The KO group presented an increase of systolic arterial pressure (SAP; 127.26±11.20 vs 135.07±6.98 mmHg), BPV (3.54±1.54 vs 5.87±2.12 mmHg2), and low-frequency component of systolic BPV (0.12±0.11 vs 0.47±0.34 mmHg2). Conclusions: The deletion of Mas receptor is associated with an increase of SAP and with an increased BPV, indicating alterations in autonomic control. Increase of sympathetic vascular modulation in absence of Mas evidences the important role of Ang-(1–7)/Mas on cardiovascular regulation. Moreover, the absence of significant changes in HR and HRV can indicate an adaptation of autonomic cardiac balance. Our results suggest that the Ang-(1–7)/Mas axis seems more important in autonomic modulation of arterial pressure than HR. PMID:27080540

  17. Measurements of the spin-orbit interaction and Landé g factor in a pure-phase InAs nanowire double quantum dot in the Pauli spin-blockade regime

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jiyin; Huang, Shaoyun, E-mail: hqxu@pku.edu.cn, E-mail: syhuang@pku.edu.cn; Lei, Zijin [Key Laboratory for the Physics and Chemistry of Nanodevices and Department of Electronics, Peking University, Beijing 100871 (China); Pan, Dong; Zhao, Jianhua [State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 (China); Xu, H. Q., E-mail: hqxu@pku.edu.cn, E-mail: syhuang@pku.edu.cn [Key Laboratory for the Physics and Chemistry of Nanodevices and Department of Electronics, Peking University, Beijing 100871 (China); Division of Solid State Physics, Lund University, Box 118, S-22100 Lund (Sweden)

    2016-08-01

    We demonstrate direct measurements of the spin-orbit interaction and Landé g factors in a semiconductor nanowire double quantum dot. The device is made from a single-crystal pure-phase InAs nanowire on top of an array of finger gates on a Si/SiO{sub 2} substrate and the measurements are performed in the Pauli spin-blockade regime. It is found that the double quantum dot exhibits a large singlet-triplet energy splitting of Δ{sub ST} ∼ 2.3 meV, a strong spin-orbit interaction of Δ{sub SO} ∼ 140 μeV, and a large and strongly level-dependent Landé g factor of ∼12.5. These results imply that single-crystal pure-phase InAs nanowires are desired semiconductor nanostructures for applications in quantum information technologies.

  18. Spin-polarized currents in a two-terminal double quantum ring driven by magnetic fields and Rashba spin-orbit interaction

    Science.gov (United States)

    Dehghan, E.; Khoshnoud, D. Sanavi; Naeimi, A. S.

    2018-06-01

    Aim of this study is to investigate spin transportation in double quantum ring (DQR). We developed an array of DQR to measure the transmission coefficient and analyze the spin transportation through this system in the presence of Rashba spin-orbit interaction (RSOI) and magnetic flux estimated using S-matrix method. In this article, we compute the spin transport and spin-current characteristics numerically as functions of electron energy, angles between the leads, coupling constant of the leads, RSOI, and magnetic flux. Our results suggest that, for typical values of the magnetic flux (ϕ /ϕ0) and Rashba constant (αR), such system can demonstrates many spintronic properties. It is possible to design a new geometry of DQR by incoming electrons polarization in a way to optimize the system to work as a spin-filtering and spin-inverting nano-device with very high efficiency. The results prove that the spin current will strongly modulate with an increase in the magnetic flux and Rashba constant. Moreover it is shown that, when the lead coupling is weak, the perfect spin-inverter does not occur.

  19. Nonequilibrium Green's function theory of resonant steady state photoconduction in a double quantum well FET subject to THz radiation at plasmon frequency

    International Nuclear Information System (INIS)

    Horing, Norman J Morgenstern; Popov, Vyacheslav V

    2006-01-01

    Recent experimental observations by X.G. Peralta and S.J. Allen, et al. of dc photoconductivity resonances in steady source-drain current subject to terahertz radiation in a grid-gated double-quantum well FET suggested an association with plasmon resonances. This association was definitively confirmed for some parameter ranges in our detailed electrodynamic absorbance calculations. In this paper we propose that the reason that the dc photoconductance resonances match the plasmon resonances in semiconductors is based on a nonlinear dynamic screening mechanism. In this, we employ a shielded potential approximation that is nonlinear in the terahertz field to determine the nonequilibrium Green's function and associated density perturbation that govern the nonequilibrium dielectric polarization of the medium. This 'conditioning' of the system by the incident THz radiation results in resonant polarization response at the plasmon frequencies which, in turn, causes a sharp drop of the resistive shielded impurity scattering potentials and attendant increase of the dc source-drain current. This amounts to disabling the impurity scattering mechanism by plasmon resonant behavior in nonlinear screening

  20. External electric field effect on the binding energy of a hydrogenic donor impurity in InGaAsP/InP concentric double quantum rings

    Science.gov (United States)

    Hu, Min; Wang, Hailong; Gong, Qian; Wang, Shumin

    2018-04-01

    Within the framework of effective-mass envelope-function theory, the ground state binding energy of a hydrogenic donor impurity is calculated in the InGaAsP/InP concentric double quantum rings (CDQRs) using the plane wave method. The effects of geometry, impurity position, external electric field and alloy composition on binding energy are considered. It is shown that the peak value of the binding energy appears in two rings with large gap as the donor impurity moves along the radial direction. The binding energy reaches the peak value at the center of ring height when the donor impurity moves along the axial direction. The binding energy shows nonlinear variation with the increase of ring height. With the external electric field applied along the z-axis, the binding energy of the donor impurity located at zi ≥ 0 decreases while that located at zi < 0 increases. In addition, the binding energy decreases with increasing Ga composition, but increases with the increasing As composition.

  1. "Turn-off" fluorescent data array sensor based on double quantum dots coupled with chemometrics for highly sensitive and selective detection of multicomponent pesticides.

    Science.gov (United States)

    Fan, Yao; Liu, Li; Sun, Donglei; Lan, Hanyue; Fu, Haiyan; Yang, Tianming; She, Yuanbin; Ni, Chuang

    2016-04-15

    As a popular detection model, the fluorescence "turn-off" sensor based on quantum dots (QDs) has already been successfully employed in the detections of many materials, especially in the researches on the interactions between pesticides. However, the previous studies are mainly focused on simple single track or the comparison based on similar concentration of drugs. In this work, a new detection method based on the fluorescence "turn-off" model with water-soluble ZnCdSe and CdSe QDs simultaneously as the fluorescent probes is established to detect various pesticides. The fluorescence of the two QDs can be quenched by different pesticides with varying degrees, which leads to the differences in positions and intensities of two peaks. By combining with chemometrics methods, all the pesticides can be qualitative and quantitative respectively even in real samples with the limit of detection was 2 × 10(-8) mol L(-1) and a recognition rate of 100%. This work is, to the best of our knowledge, the first report on the detection of pesticides based on the fluorescence quenching phenomenon of double quantum dots combined with chemometrics methods. What's more, the excellent selectivity of the system has been verified in different mediums such as mixed ion disruption, waste water, tea and water extraction liquid drugs. Copyright © 2016 Elsevier B.V. All rights reserved.

  2. Linear and nonlinear optical absorption coefficients in GaAs/Ga1−xAlxAs concentric double quantum rings: Effects of hydrostatic pressure and aluminum concentration

    International Nuclear Information System (INIS)

    Baghramyan, H.M.; Barseghyan, M.G.; Kirakosyan, A.A.; Restrepo, R.L.; Duque, C.A.

    2013-01-01

    The linear and nonlinear intra-band optical absorption coefficients in GaAs/Ga 1−x Al x As two-dimensional concentric double quantum rings are investigated. Taking into account the combined effects of hydrostatic pressure and aluminum concentration the energies of the ground (n=1,l=0) and the first excited state (n=2,l=1) have been found using the effective mass approximation and the transfer matrix formalism. The energies of these states and the corresponding threshold energy of the intra-band optical transitions are examined as a function of hydrostatic pressure and aluminum concentration for different sizes of the structure. We also investigated the dependencies of the linear, nonlinear, and total optical absorption coefficients as functions of the incident photon energy for different values of hydrostatic pressure, aluminum concentration, sizes of the structure, and incident optical intensity. Its is found that the effects of the hydrostatic pressure and the aluminum concentration lead to a shifting of the resonant peaks of the intra-band optical spectrum. - Highlights: ► Linear and nonlinear intra-band absorption in quantum rings. ► Threshold energy strongly depends on the hydrostatic pressure. ► Threshold energy strongly depends on the stoichiometry and sizes of structure. ► Optical absorption is affected by the incident optical intensity.

  3. NMR spectroscopy applied to the eye: Drugs and metabolic studies

    Energy Technology Data Exchange (ETDEWEB)

    Saether, Oddbjoern

    2005-07-01

    NMR spectroscopy has been extensively applied in biomedical research during the last decades. It has proved to be an analytical tool of great value. From being mainly used in chemistry, technological developments have expanded the application of NMR spectroscopy to a great wealth of disciplines. With this method, biochemical information can be obtained by analysing tissue extracts. Moreover, NMR spectroscopy is increasingly employed for pharmacokinetic studies and analysis of biofluids. Technological progress has provided increased sensitivity and resolution in the spectra, which enable even more of the complexity of biological samples to be elucidated. With the implementation of high-resolution magic angle spinning (HR-MAS) NMR spectroscopy in biomedicine, intact tissue samples or biopsies can be investigated. Thus, NMR spectroscopy has an ever-increasing impact in metabolic screening of human samples and in animal models, and methods are also increasingly realised in vivo. The present work, NMR spectroscopy applied to eye research, consists of two main parts. Firstly, the feasibility to monitor fluorinated ophthalmic drugs directly in the eye was assessed. Secondly, HR-MAS H1 NMR spectroscopy was applied for metabolic profiling of the anterior eye segment, specifically to analyse metabolic changes in intact corneal and lenticular samples after cataractogenic insults. This work included metabonomics with the application of pattern recognition methods to analyse HR-MAS spectra of eye tissues. Optimisation strategies were explored for F19 NMR detection of fluorinated drugs in a phantom eye. S/N gains in F19 NMR spectroscopy were achieved by implementing time-share H1 decoupling at 2.35 T. The method is advantageous for compounds displaying broad spectral coupling patterns, though detection of drugs at concentrations encountered in the anterior eye segment after topical application was not feasible. Higher magnetic fields and technological improvements could enable

  4. NMR spectroscopy applied to the eye: Drugs and metabolic studies

    International Nuclear Information System (INIS)

    Saether, Oddbjoern

    2005-01-01

    NMR spectroscopy has been extensively applied in biomedical research during the last decades. It has proved to be an analytical tool of great value. From being mainly used in chemistry, technological developments have expanded the application of NMR spectroscopy to a great wealth of disciplines. With this method, biochemical information can be obtained by analysing tissue extracts. Moreover, NMR spectroscopy is increasingly employed for pharmacokinetic studies and analysis of biofluids. Technological progress has provided increased sensitivity and resolution in the spectra, which enable even more of the complexity of biological samples to be elucidated. With the implementation of high-resolution magic angle spinning (HR-MAS) NMR spectroscopy in biomedicine, intact tissue samples or biopsies can be investigated. Thus, NMR spectroscopy has an ever-increasing impact in metabolic screening of human samples and in animal models, and methods are also increasingly realised in vivo. The present work, NMR spectroscopy applied to eye research, consists of two main parts. Firstly, the feasibility to monitor fluorinated ophthalmic drugs directly in the eye was assessed. Secondly, HR-MAS H1 NMR spectroscopy was applied for metabolic profiling of the anterior eye segment, specifically to analyse metabolic changes in intact corneal and lenticular samples after cataractogenic insults. This work included metabonomics with the application of pattern recognition methods to analyse HR-MAS spectra of eye tissues. Optimisation strategies were explored for F19 NMR detection of fluorinated drugs in a phantom eye. S/N gains in F19 NMR spectroscopy were achieved by implementing time-share H1 decoupling at 2.35 T. The method is advantageous for compounds displaying broad spectral coupling patterns, though detection of drugs at concentrations encountered in the anterior eye segment after topical application was not feasible. Higher magnetic fields and technological improvements could enable

  5. Nonlinear optical rectification and optical absorption in GaAs-Ga1-xAlxAs asymmetric double quantum wells: Combined effects of applied electric and magnetic fields and hydrostatic pressure

    International Nuclear Information System (INIS)

    Karabulut, I.; Mora-Ramos, M.E.; Duque, C.A.

    2011-01-01

    The intersubband electron-related nonlinear optical absorption and nonlinear optical rectification in GaAs-Ga 1-x Al x As asymmetric double quantum wells are studied, under the influence of combined or independent applied electric and magnetic fields as well as hydrostatic pressure. The outcome of the density matrix formalism and the effective mass, and parabolic-band approximations have been considered as main theoretical tools for the description. It is obtained that under particular geometrical conditions, with or without electric and/or magnetic field strength, the optical rectification is null and, simultaneously, in such circumstances the optical absorption has a relative maximum. It is also detected that the influence of the hydrostatic pressure leads to increasing or decreasing behaviors of the nonlinear optical absorption in dependence of the particular regime of pressure values considered, with significant distinction of the cases of opposite electric field orientations. - Highlights: → Maxima of the NOA correspond to zero in the NOR. → Electric fields can couple the double quantum wells. → Hydrostatic pressure can couple the double quantum wells. → NOA can increase/decrease with hydrostatic pressure. → Overlap between wave functions depends on the magnetic field.

  6. KINERJA USAHA TANAMAN HIAS POTONG PT PESONA DAUN MAS ASRI

    Directory of Open Access Journals (Sweden)

    Muhamad Arief Bangun Sanjaya

    2017-01-01

    Full Text Available Pesona Daun Mas Asri is a company in cut flowers  and leaves cultivation. The  achievement is shown by the performance of the company. The overall company’s performance contributes in developing the company’s vision. Balanced score card is a management tool used to observe and maintain the stability between financial indicators (financial perspective and non financial indicators (customer, business internal process, growth and learning.  The objective of the journal is to plan the performance of the company using balanced scorecard approach, analyze and calculate the vision, mission and strategy implemented by Pesona Daun Mas in it business activity..  The result for every strategic target shows that the performance of Pesona Daun Mas is excellent with the achieved score of 78,04%.  However the target for the selling growth level and marketing activities are classified as average which means that it still needs to be developed.   Keywords:  balanced scorecard, performance evaluation, KPI performance index, ornamental plants cutAbstrakPesona Daun Mas Asri merupakan perusahaan yang bergerak dalam bidang budi daya bunga potong dan daun potong. Pencapaian dalam menjalankan sebuah perusahaan dapat dilihat dari kinerja perusahaan tersebut.Kinerja perusahaan Pesona Daun Mas Asri secara keseluruhan dapat berkontribusi untuk mengembangkan perusahaan dalam mencapai visi. Balanced scorecard adalah salah satu alat manajemen yang dapat melihat dan menjaga keseimbangan antara indikator keuangan (perspektif keuangan dan indikator non-keuangan (pelanggan, proses bisnisinternal, pertumbuhan dan pembelajaran. Tujuan dari jurnal ini adalah untuk merancang pengukuran kinerja perusahaan dengan pendekatan Balanced scorecard. Penelitian ini juga bertujuan menganalisis dan mengukur pelaksanaan visi, misi dan strategi yang dijalankan oleh Pesona Daun Mas Asri dalam kegiatan bisnisnya. Selain itu, memberikan saran dan rekomendasi, serta merumuskan implikasi

  7. MAS2-8 radar and digital control unit

    Science.gov (United States)

    Oberg, J. M.; Ulaby, F. T.

    1974-01-01

    The design of the MAS 2-8 (2 to 8 GHz microwave-active spectrometer), a ground-based sensor system, is presented. A major modification in 1974 to the MAS 2-8, that of a control subsystem to automate the data-taking operation, is the prime focus. The digital control unit automatically changes all system parameters except FM rate and records the return signal on paper tape. The overall system operation and a detailed discussion of the design and operation of the digital control unit are presented.

  8. NMR-CT scanner

    International Nuclear Information System (INIS)

    Kose, Katsumi; Sato, Kozo; Sugimoto, Hiroshi; Sato, Masataka.

    1983-01-01

    A brief explanation is made on the imaging methods for a practical diagnostic NMR-CT scanner : A whole-body NMR-CT scanner utilizing a resistive magnet has been developed by Toshiba in cooperation with the Institute for Solid State Physics, the University of Tokyo. Typical NMR-CT images of volunteers and patients obtained in the clinical experiments using this device are presented. Detailed specifications are also shown about the practical NMR-CTs which are to be put on the market after obtaining the government approval. (author)

  9. NMR imaging and pharmaceutical sciences

    International Nuclear Information System (INIS)

    Beall, P.T.; Good, W.R.

    1986-01-01

    Described is the technique of NMR-imaging in diagnostic medicine. Proton and phosphorus NMR in diagnosis of abnormal tissue pathology. Discussed is the value of NMR to the pharmaceutical sciences. NMR may play an important role in monitoring the response of tissues to drugs, determining the localization of drugs, performing real time pharmacokinetics and testing the use of NMR contrast pharmaceuticals

  10. A new approach to the silica gel surface : characterization of different surface regions by 29Si magic angle spinning NMR relaxation parameters and consequences for quantification of silica gels by NMR: characterization of different surface regions by silicon-29 magic angle spinning NMR relaxation parameters and consequences for quantification of silica gels by NMR

    NARCIS (Netherlands)

    Pfleiderer, B.; Albert, K.; Bayer, E.; Ven, van de L.J.M.; Haan, de J.W.; Cramers, C.A.M.G.

    1990-01-01

    Native and some monofunctionally derivatized silica gels have been investigated by 29Si CP MAS NMR spectroscopy with pulse and with cross-polarization (CP) excitation. Contact time variation experiments for some native materials yield results for the siloxane (Q4)g roups which cannot be described

  11. Authenticity study of Phyllanthus species by NMR and FT-IR techniques coupled with chemometric methods

    International Nuclear Information System (INIS)

    Santos, Maiara S.; Pereira-Filho, Edenir R.; Ferreira, Antonio G.; Boffo, Elisangela F.; Figueira, Glyn M.

    2012-01-01

    The importance of medicinal plants and their use in industrial applications is increasing worldwide, especially in Brazil. Phyllanthus species, popularly known as 'quebra-pedras' in Brazil, are used in folk medicine for treating urinary infections and renal calculus. This paper reports an authenticity study, based on herbal drugs from Phyllanthus species, involving commercial and authentic samples using spectroscopic techniques: FT-IR, 1 H HR-MAS NMR and 1 H NMR in solution, combined with chemometric analysis. The spectroscopic techniques evaluated, coupled with chemometric methods, have great potential in the investigation of complex matrices. Furthermore, several metabolites were identified by the NMR techniques. (author)

  12. Authenticity study of Phyllanthus species by NMR and FT-IR Techniques coupled with chemometric methods

    Directory of Open Access Journals (Sweden)

    Maiara S. Santos

    2012-01-01

    Full Text Available The importance of medicinal plants and their use in industrial applications is increasing worldwide, especially in Brazil. Phyllanthus species, popularly known as "quebra-pedras" in Brazil, are used in folk medicine for treating urinary infections and renal calculus. This paper reports an authenticity study, based on herbal drugs from Phyllanthus species, involving commercial and authentic samples using spectroscopic techniques: FT-IR, ¹H HR-MAS NMR and ¹H NMR in solution, combined with chemometric analysis. The spectroscopic techniques evaluated, coupled with chemometric methods, have great potential in the investigation of complex matrices. Furthermore, several metabolites were identified by the NMR techniques.

  13. Fluorine dynamics in BaF2 superionic conductors investigated by NMR

    OpenAIRE

    Gumann, Patryk

    2008-01-01

    In this work the dynamics of fluorine in solid-state electrolytes having BaF2-structure was investigated using three different NMR-methods: field cycling relaxometry, lineshape analysis, and static field gradient NMR. For this purpose a pure BaF2 crystal, as well as crystals doped with trivalent impurities (LaF3), were studied as a function of temperature. The main goal of this investigation was to utilize the structure information provided by neutron scattering and MAS NMR data in order to s...

  14. Authenticity study of Phyllanthus species by NMR and FT-IR techniques coupled with chemometric methods

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Maiara S.; Pereira-Filho, Edenir R.; Ferreira, Antonio G. [Universidade Federal de Sao Carlos (UFSCAR), SP (Brazil). Dept. de Quimica; Boffo, Elisangela F. [Universidade Federal da Bahia (UFBA), Salvador, BA (Brazil). Inst. de Quimica; Figueira, Glyn M., E-mail: maiarassantos@yahoo.com.br [Universidade Estadual de Campinas (UNICAMP), Campinas, SP (Brazil). Centro Pluridisciplinar de Pesquisas Quimicas, Biologicas e Agricolas

    2012-07-01

    The importance of medicinal plants and their use in industrial applications is increasing worldwide, especially in Brazil. Phyllanthus species, popularly known as 'quebra-pedras' in Brazil, are used in folk medicine for treating urinary infections and renal calculus. This paper reports an authenticity study, based on herbal drugs from Phyllanthus species, involving commercial and authentic samples using spectroscopic techniques: FT-IR, {sup 1}H HR-MAS NMR and {sup 1}H NMR in solution, combined with chemometric analysis. The spectroscopic techniques evaluated, coupled with chemometric methods, have great potential in the investigation of complex matrices. Furthermore, several metabolites were identified by the NMR techniques. (author)

  15. Authenticity study of Phyllanthus species by NMR and FT-IR techniques coupled with chemometric methods

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Maiara S.; Pereira-Filho, Edenir R.; Ferreira, Antonio G. [Universidade Federal de Sao Carlos (UFSCAR), SP (Brazil). Dept. de Quimica; Boffo, Elisangela F. [Universidade Federal da Bahia (UFBA), Salvador, BA (Brazil). Inst. de Quimica; Figueira, Glyn M., E-mail: maiarassantos@yahoo.com.br [Universidade Estadual de Campinas (UNICAMP), Campinas, SP (Brazil). Centro Pluridisciplinar de Pesquisas Quimicas, Biologicas e Agricolas

    2012-07-01

    The importance of medicinal plants and their use in industrial applications is increasing worldwide, especially in Brazil. Phyllanthus species, popularly known as 'quebra-pedras' in Brazil, are used in folk medicine for treating urinary infections and renal calculus. This paper reports an authenticity study, based on herbal drugs from Phyllanthus species, involving commercial and authentic samples using spectroscopic techniques: FT-IR, {sup 1}H HR-MAS NMR and {sup 1}H NMR in solution, combined with chemometric analysis. The spectroscopic techniques evaluated, coupled with chemometric methods, have great potential in the investigation of complex matrices. Furthermore, several metabolites were identified by the NMR techniques. (author)

  16. Communication: Molecular dynamics and {sup 1}H NMR of n-hexane in liquid crystals

    Energy Technology Data Exchange (ETDEWEB)

    Weber, Adrian C. J., E-mail: WeberA@BrandonU.CA [Chemistry Department, Brandon University, 270-18th Street, Brandon, Manitoba R7A 6A9 (Canada); Burnell, E. Elliott, E-mail: elliott.burnell@ubc.ca [Chemistry Department, University of British Columbia, 2036 Main Mall, Vancouver, British Columbia V6T 1Z1 (Canada); Meerts, W. Leo, E-mail: leo.meerts@science.ru.nl [Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen (Netherlands); Atomic, Molecular and Laser Physics, Vrije Universiteit, De Boelelaan 1081, 1081 HV Amsterdam (Netherlands); Lange, Cornelis A. de, E-mail: c.a.de.lange@vu.nl [Atomic, Molecular and Laser Physics, Vrije Universiteit, De Boelelaan 1081, 1081 HV Amsterdam (Netherlands); Dong, Ronald Y., E-mail: rondong@phas.ubc.ca [Department of Physics and Astronomy, University of British Columbia, 6224 Agricultural Road, Vancouver, British Columbia V6T 1Z1 (Canada); Muccioli, Luca, E-mail: Luca.Muccioli@unibo.it; Pizzirusso, Antonio, E-mail: Antonio.Pizzirusso80@gmail.com; Zannoni, Claudio, E-mail: Claudio.Zannoni@unibo.it [Dipartimento di Chimica Industriale “Toso Montanari,” Università di Bologna and INSTM, viale Risorgimento 4, 40136 Bologna (Italy)

    2015-07-07

    The NMR spectrum of n-hexane orientationally ordered in the nematic liquid crystal ZLI-1132 is analysed using covariance matrix adaptation evolution strategy (CMA-ES). The spectrum contains over 150 000 transitions, with many sharp features appearing above a broad, underlying background signal that results from the plethora of overlapping transitions from the n-hexane as well as from the liquid crystal. The CMA-ES requires initial search ranges for NMR spectral parameters, notably the direct dipolar couplings. Several sets of such ranges were utilized, including three from MD simulations and others from the modified chord model that is specifically designed to predict hydrocarbon-chain dipolar couplings. In the end, only inaccurate dipolar couplings from an earlier study utilizing proton-proton double quantum 2D-NMR techniques on partially deuterated n-hexane provided the necessary estimates. The precise set of dipolar couplings obtained can now be used to investigate conformational averaging of n-hexane in a nematic environment.

  17. Cross-polarization phenomena in the NMR of fast spinning solids subject to adiabatic sweeps

    Energy Technology Data Exchange (ETDEWEB)

    Wi, Sungsool, E-mail: sungsool@magnet.fsu.edu, E-mail: lucio.frydman@weizmann.ac.il; Gan, Zhehong [National High Magnetic Field Laboratory, Tallahassee, Florida 32304 (United States); Schurko, Robert [Department of Chemistry and Biochemistry, University of Windsor, 401 Sunset Avenue, Windsor N9B 3P4, Ontario (Canada); Frydman, Lucio, E-mail: sungsool@magnet.fsu.edu, E-mail: lucio.frydman@weizmann.ac.il [National High Magnetic Field Laboratory, Tallahassee, Florida 32304 (United States); Department of Chemical Physics, Weizmann Institute of Sciences, 76100 Rehovot (Israel)

    2015-02-14

    Cross-polarization magic-angle spinning (CPMAS) experiments employing frequency-swept pulses are explored within the context of obtaining broadband signal enhancements for rare spin S = 1/2 nuclei at very high magnetic fields. These experiments employ adiabatic inversion pulses on the S-channel ({sup 13}C) to cover a wide frequency offset range, while simultaneously applying conventional spin-locking pulse on the I-channel ({sup 1}H). Conditions are explored where the adiabatic frequency sweep width, Δν, is changed from selectively irradiating a single magic-angle-spinning (MAS) spinning centerband or sideband, to sweeping over multiple sidebands. A number of new physical features emerge upon assessing the swept-CP method under these conditions, including multiple zero- and double-quantum CP transfers happening in unison with MAS-driven rotary resonance phenomena. These were examined using an average Hamiltonian theory specifically designed to tackle these experiments, with extensive numerical simulations, and with experiments on model compounds. Ultrawide CP profiles spanning frequency ranges of nearly 6⋅γB{sub 1}{sup s} were predicted and observed utilizing this new approach. Potential extensions and applications of this extremely broadband transfer conditions are briefly discussed.

  18. The evolution of the MasAgro hubs

    NARCIS (Netherlands)

    Camacho-Villa, Tania Carolina; Almekinders, Conny; Hellin, Jon; Martinez-Cruz, Tania Eulalia; Rendon-Medel, Roberto; Guevara-Hernández, Francisco; Beuchelt, Tina D.; Govaerts, Bram

    2016-01-01

    Purpose: Little is known about effective ways to operationalize agricultural innovation processes. We use the MasAgro program in Mexico (which aims to increase maize and wheat productivity, profitability and sustainability), and the experiences of middle level ‘hub managers’, to understand how

  19. Angiotensin type 2 receptor (AT2R) and receptor Mas

    DEFF Research Database (Denmark)

    Villela, Daniel; Leonhardt, Julia; Patel, Neal

    2015-01-01

    The angiotensin type 2 receptor (AT2R) and the receptor Mas are components of the protective arms of the renin-angiotensin system (RAS), i.e. they both mediate tissue protective and regenerative actions. The spectrum of actions of these two receptors and their signalling mechanisms display striki...

  20. Atomic-Level Organization of Vicinal Acid-Base Pairs through the Chemisorption of Aniline and Derivatives onto Mesoporous SBA15

    KAUST Repository

    Basset, Jean-Marie; Hamzaoui, Bilel; Bendjeriou-Sedjerari, Anissa; Pump, Eva; Abou-Hamad, Edy; Sougrat, Rachid; Gurinov, Andrei; Huang, Kuo-Wei; Gajan, David; Lesage, Anne; Emsley, Lyndon

    2016-01-01

    by opening siloxane bridges leading to N-phenylsilanamine-silanol pairs. In contrast with ammonia treated surfaces, the material is stable under air/moisture. Advanced solid state MAS NMR: 2D ¹H-¹H double-quantum, ¹H-¹³C HETCOR experiments and dynamic nuclear

  1. Lectures on pulsed NMR

    International Nuclear Information System (INIS)

    Pines, A.

    1988-08-01

    These lectures discuss some recent developments in pulsed NMR, emphasizing fundamental principles with selected illustrative applications. Major topics covered include multiple-quantum spectroscopy, spin decoupling, the interaction of spins with a quantized field, adiabatic rapid passage, spin temperature and statistics of cross-polarization, coherent averaging, and zero field NMR. 32 refs., 56 figs

  2. Lectures on pulsed NMR

    International Nuclear Information System (INIS)

    Pines, A.

    1986-09-01

    These lectures discuss some recent developments in pulsed NMR, emphasizing fundamental principles with selected illustrative applications. Major topics covered include multiple-quantum spectroscopy, spin decoupling, the interaction of spins with a quantized field, adiabatic rapid passage, spin temperature and statistics of cross-polarization, coherent averaging, and zero field NMR. 55 figs

  3. “Turn-off” fluorescent data array sensor based on double quantum dots coupled with chemometrics for highly sensitive and selective detection of multicomponent pesticides

    Energy Technology Data Exchange (ETDEWEB)

    Fan, Yao; Liu, Li; Sun, Donglei; Lan, Hanyue [The Modernization Engineering Technology Research Center of Ethnic Minority Medicine of Hubei Province, College of Pharmacy, South-Central University for Nationalities, Wuhan 430074 (China); Fu, Haiyan, E-mail: fuhaiyan@mail.scuec.edu.cn [The Modernization Engineering Technology Research Center of Ethnic Minority Medicine of Hubei Province, College of Pharmacy, South-Central University for Nationalities, Wuhan 430074 (China); Yang, Tianming, E-mail: tmyang@mail.scuec.edu.cn [The Modernization Engineering Technology Research Center of Ethnic Minority Medicine of Hubei Province, College of Pharmacy, South-Central University for Nationalities, Wuhan 430074 (China); She, Yuanbin, E-mail: sheyb@zjut.edu.cn [State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032 (China); Ni, Chuang [The Modernization Engineering Technology Research Center of Ethnic Minority Medicine of Hubei Province, College of Pharmacy, South-Central University for Nationalities, Wuhan 430074 (China)

    2016-04-15

    As a popular detection model, the fluorescence “turn-off” sensor based on quantum dots (QDs) has already been successfully employed in the detections of many materials, especially in the researches on the interactions between pesticides. However, the previous studies are mainly focused on simple single track or the comparison based on similar concentration of drugs. In this work, a new detection method based on the fluorescence “turn-off” model with water-soluble ZnCdSe and CdSe QDs simultaneously as the fluorescent probes is established to detect various pesticides. The fluorescence of the two QDs can be quenched by different pesticides with varying degrees, which leads to the differences in positions and intensities of two peaks. By combining with chemometrics methods, all the pesticides can be qualitative and quantitative respectively even in real samples with the limit of detection was 2 × 10{sup −8} mol L{sup −1} and a recognition rate of 100%. This work is, to the best of our knowledge, the first report on the detection of pesticides based on the fluorescence quenching phenomenon of double quantum dots combined with chemometrics methods. What's more, the excellent selectivity of the system has been verified in different mediums such as mixed ion disruption, waste water, tea and water extraction liquid drugs. - Highlights: • A new model based on double QDs is established for pesticide residues detection. • The fluorescent data array sensor is coupled with chmometrics methods. • The sensor can be highly sensitive and selective detection in actual samples.

  4. “Turn-off” fluorescent data array sensor based on double quantum dots coupled with chemometrics for highly sensitive and selective detection of multicomponent pesticides

    International Nuclear Information System (INIS)

    Fan, Yao; Liu, Li; Sun, Donglei; Lan, Hanyue; Fu, Haiyan; Yang, Tianming; She, Yuanbin; Ni, Chuang

    2016-01-01

    As a popular detection model, the fluorescence “turn-off” sensor based on quantum dots (QDs) has already been successfully employed in the detections of many materials, especially in the researches on the interactions between pesticides. However, the previous studies are mainly focused on simple single track or the comparison based on similar concentration of drugs. In this work, a new detection method based on the fluorescence “turn-off” model with water-soluble ZnCdSe and CdSe QDs simultaneously as the fluorescent probes is established to detect various pesticides. The fluorescence of the two QDs can be quenched by different pesticides with varying degrees, which leads to the differences in positions and intensities of two peaks. By combining with chemometrics methods, all the pesticides can be qualitative and quantitative respectively even in real samples with the limit of detection was 2 × 10"−"8 mol L"−"1 and a recognition rate of 100%. This work is, to the best of our knowledge, the first report on the detection of pesticides based on the fluorescence quenching phenomenon of double quantum dots combined with chemometrics methods. What's more, the excellent selectivity of the system has been verified in different mediums such as mixed ion disruption, waste water, tea and water extraction liquid drugs. - Highlights: • A new model based on double QDs is established for pesticide residues detection. • The fluorescent data array sensor is coupled with chmometrics methods. • The sensor can be highly sensitive and selective detection in actual samples.

  5. Catalyst surface characterized by high magnetic field NMR; Kojiba NMR ni yoru shokubai hyomen no kansatsu

    Energy Technology Data Exchange (ETDEWEB)

    Sato, S. [Chiba University, Chiba (Japan). Faculty of Engineering

    1997-08-01

    This paper introduces studies performed by the authors on observation of surface of solid catalysts by means of solid NMR measurement using the high-speed MAS technology which uses a high magnetic field device. In the studies, a device with 14.1T (resonant frequency of proton at 600 MHz) was used to conduct CP-MAS NMR measurement on {sup 29}Si to identify bonding of silica carrier in a fixed aluminum chloride catalyst. As a result, it was verified that the surface structure of aluminum chloride species deposited on the silica carrier turns to a structure in which AlCl2 species of a monomeric substance is bonded with a surface hydroxyl group and fixed in four- or five-orientation. When adjusted at low temperatures, an Al2Cl5 structure is formed, which is fixed as a dimeric substance with AlCl3 oriented in the AlCl2 species. It is conceived that the Al2Cl5 species has higher electrophilicity than the AlCl2 species as a result of AlCl3 oriented in AlCl2, whereas the hydroxyl group on the silica surface oriented with the Al2Cl5 species dissociates, discharging protons, thus showing strong acidity. 18 refs., 8 figs., 2 tabs.

  6. Dynamics and interactions of ibuprofen in cyclodextrin nanosponges by solid-state NMR spectroscopy

    Directory of Open Access Journals (Sweden)

    Monica Ferro

    2017-01-01

    Full Text Available Two different formulations of cyclodextrin nanosponges (CDNS, obtained by polycondensation of β-cyclodextrin with ethylenediaminetetraacetic acid dianhydride (EDTAn, were treated with aqueous solutions of ibuprofen sodium salt (IbuNa affording hydrogels that, after lyophilisation, gave two solid CDNS-drug formulations. 1H fast MAS NMR and 13C CP-MAS NMR spectra showed that IbuNa was converted in situ into its acidic and dimeric form (IbuH after freeze-drying. 13C CP-MAS NMR spectra also indicated that the structure of the nanosponge did not undergo changes upon drug loading compared to the unloaded system. However, the 13C NMR spectra collected under variable contact time cross-polarization (VCT-CP conditions showed that the polymeric scaffold CDNS changed significantly its dynamic regime on passing from the empty CDNS to the drug-loaded CDNS, thus showing that the drug encapsulation can be seen as the formation of a real supramolecular aggregate rather than a conglomerate of two solid components. Finally, the structural features obtained from the different solid-state NMR approaches reported matched the information from powder X-ray diffraction profiles.

  7. Two dimensional NMR of liquids and oriented molecules

    International Nuclear Information System (INIS)

    Gochin, M.

    1987-02-01

    Chapter 1 discusses the quantum mechanical formalism used for describing the interaction between magnetic dipoles that dictates the appearance of a spectrum. The NMR characteristics of liquids and liquid crystals are stressed. Chapter 2 reviews the theory of multiple quantum and two dimensional NMR. Properties of typical spectra and phase cycling procedures are discussed. Chapter 3 describes a specific application of heteronuclear double quantum coherence to the removal of inhomogeneous broadening in liquids. Pulse sequences have been devised which cancel out any contribution from this inhomogeneity to the final spectrum. An interpretation of various pulse sequences for the case of 13 C and 1 H is given, together with methods of spectral editing by removal or retention of the homo- or heteronuclear J coupling. The technique is applied to a demonstration of high resolution in both frequency and spatial dimensions with a surface coil. In Chapter 4, multiple quantum filtered 2-D spectroscopy is demonstrated as an effective means of studying randomly deuterated molecules dissolved in a nematic liquid crystal. Magnitudes of dipole coupling constants have been determined for benzene and hexane, and their signs and assignments found from high order multiple quantum spectra. For the first time, a realistic impression of the conformation of hexane can be estimated from these results. Chapter 5 is a technical description of the MDB DCHIB-DR11W parallel interface which has been set up to transfer data between the Data General Nova 820 minicomputer, interfaced to the 360 MHz spectrometer, and the Vax 11/730. It covers operation of the boards, physical specifications and installation, and programs for testing and running the interface

  8. Two dimensional NMR of liquids and oriented molecules

    Energy Technology Data Exchange (ETDEWEB)

    Gochin, M.

    1987-02-01

    Chapter 1 discusses the quantum mechanical formalism used for describing the interaction between magnetic dipoles that dictates the appearance of a spectrum. The NMR characteristics of liquids and liquid crystals are stressed. Chapter 2 reviews the theory of multiple quantum and two dimensional NMR. Properties of typical spectra and phase cycling procedures are discussed. Chapter 3 describes a specific application of heteronuclear double quantum coherence to the removal of inhomogeneous broadening in liquids. Pulse sequences have been devised which cancel out any contribution from this inhomogeneity to the final spectrum. An interpretation of various pulse sequences for the case of /sup 13/C and /sup 1/H is given, together with methods of spectral editing by removal or retention of the homo- or heteronuclear J coupling. The technique is applied to a demonstration of high resolution in both frequency and spatial dimensions with a surface coil. In Chapter 4, multiple quantum filtered 2-D spectroscopy is demonstrated as an effective means of studying randomly deuterated molecules dissolved in a nematic liquid crystal. Magnitudes of dipole coupling constants have been determined for benzene and hexane, and their signs and assignments found from high order multiple quantum spectra. For the first time, a realistic impression of the conformation of hexane can be estimated from these results. Chapter 5 is a technical description of the MDB DCHIB-DR11W parallel interface which has been set up to transfer data between the Data General Nova 820 minicomputer, interfaced to the 360 MHz spectrometer, and the Vax 11/730. It covers operation of the boards, physical specifications and installation, and programs for testing and running the interface.

  9. NMR spectroscopy of lactate in the skeleton muscle: visibility, quantification and measurement of carbon 13 enrichment by double quantum edition; Spectroscopie RMN du lactate dans le muscle squeletique: visibilite, quantification et mesure de l'enrichissement au carbone 13 par edition a double quantum

    Energy Technology Data Exchange (ETDEWEB)

    Jouvensal, L

    1997-12-18

    The metabolism of skeleton muscles gave rise to numerous research works since the beginning of the century in order to make some reply about the muscle physiology with the will to improve the sport performances or the understanding of muscles diseases. This metabolism is complex and the lactate has an importance place; the purpose of this work is to answer these questions with some strategy studies by nuclear magnetic resonance spectroscopy. (N.C.)

  10. NMR characterization of simulated Hanford low-activity waste glasses and its use in understanding waste form chemical durability

    International Nuclear Information System (INIS)

    Darab, J.G.; Linehan, J.C.; McGrail, B.P.

    1999-01-01

    Magic Angle Spinning Nuclear Magnetic Resonance (MAS-NMR) spectroscopy has been used to characterize the structural and chemical environments of B, Al, and Si in model Hanford low-activity waste glasses. The average 29 Si NMR peak position was found to systematically change with changing glass composition and structure. From an understanding of the structural roles of Al and B obtained from MAS-NMR experiments, the authors first developed a model that reliably predicts the distribution of structural units and the average 29 Si chemical shift value, δ, based purely on glass composition. A product consistency test (PCT) was used to determine the normalized elemental release (NL) from the prepared glasses. Comparison of the NMR and PCT data obtained from sodium boro-aluminosilicate glasses indicates that a rudimentary exponential relationship exists between the 29 Si chemical shift value, and the boron NL value

  11. Multinuclear (27Al, 29Si, 47,49Ti) solid-state NMR of titanium substituted zeolite USY.

    Science.gov (United States)

    Ganapathy, S; Gore, K U; Kumar, Rajiv; Amoureux, Jean-Paul

    2003-01-01

    Multinuclear solid-state NMR spectroscopy, employing 29Si MAS,27Al MAS/3Q-MAS and (47,49)Ti wide-line experiments, has been used for the structural characterization of titanium substituted ultra-stable zeolite Y (Ti-USY). 27Al MAS experiments show the presence of aluminum in four (Al(IV)), five (Al(V)), and six (Al(VI)) coordination, whereas the multiplicity within Al(IV) and Al(VI) is revealed by 27Al 3Q-MAS experiments. Two different tetrahedral and octahedral Al environments are resolved and their isotropic chemical shifts (delta(CS)) and second-order quadrupole interaction parameters (P(Q)) have been determined by a graphical analysis of the 3Q-MAS spectra. The emergence of signal with higher intensity at -101 ppm in the 29Si MAS spectrum of Ti-USY samples indicates the possible occurrence of Q4(3Si,1Ti) type silicon environments due to titanium substitution in the faujasite framework. High-field (11.74T) operation, using a probehead specially designed to handle a large sample volume, has enabled the acquisition of 47,49Ti static spectra and identification of the titanium environment in the zeolite. The chemical shielding and electric field gradient tensors for the titanium environment in the zeolite have been determined by a computer simulation of the quadrupolar broadened static 47,49Ti NMR spectra.

  12. ERP sistēmas ieviešana

    OpenAIRE

    Proskurins, Aleksandrs

    2008-01-01

    Šajā darbā tika apskatīta informācijas sistēmu klasifikācija, uzņēmuma resursu plānošanas sistēmas (ERP) definīcija un tās vieta IS klasifikācijā. Tika apskatīti ERP sistēmu ieviešanas teorētiskie aspekti, izstrādes un pielāgošanas specifika, kā arī tika izanalizēti vairāki ERP sistēmas ieviešanas projekti Latvijas uzņēmumos.

  13. Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data† †Electronic supplementary information (ESI) available: Results of similarity analysis between the 11 structures of lowest energy obtained in the AIRSS calculations and the reported structures of form III and form IV of m-ABA; unit cell parameters and volumes for all structures considered; comparison of 2θ values derived from the unit cell parameters of different structural models representing form III of m-ABA; Le Bail fitting of the experimental powder XRD pattern of form IV of m-ABA recorded at 70 K using, as the initial structural model, the reported crystal structure following geometry optimization; table of calculated (GIPAW) absolute isotropic NMR shieldings; simulated powder XRD data for the considered structures after precise geometry optimization; experimental 1H MAS NMR spectra of forms III and IV. (pdf) The calculated and experimental data for this study are provided as a supporting dataset from WRAP, the Warwick Research Archive Portal at http://wrap.warwick.ac.uk/91884. See DOI: 10.1039/c7cp04186a

    Science.gov (United States)

    Zilka, Miri; Dudenko, Dmytro V.; Hughes, Colan E.; Williams, P. Andrew; Sturniolo, Simone; Franks, W. Trent; Pickard, Chris J.

    2017-01-01

    This paper explores the capability of using the DFT-D ab initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within the structural constraints selected for the AIRSS calculations (specifically, centrosymmetric structures with Z = 4 for zwitterionic m-ABA molecules), the method is shown to successfully generate the two known polymorphs of m-ABA (form III and form IV) that have these structural features. We highlight various issues that are encountered in comparing crystal structures generated by AIRSS to experimental powder X-ray diffraction (XRD) data and solid-state magic-angle spinning (MAS) NMR data, demonstrating successful fitting for some of the lowest energy structures from the AIRSS calculations against experimental low-temperature powder XRD data for known polymorphs of m-ABA, and showing that comparison of computed and experimental solid-state NMR parameters allows different hydrogen-bonding motifs to be discriminated. PMID:28944393

  14. Functional studies using NMR

    International Nuclear Information System (INIS)

    McCready, V.R.; Leach, M.O.; Sutton; Ell, P.

    1986-01-01

    The object of this book is to discuss and evaluate an area of Nuclear Magnetic Resonance which to date has been less emphasized than it might be, namely the use of NMR for functional studies. The book commences with a discussion of the areas in which the NMR techniques might be needed due to deficiencies in other techniques. The physics of NMR especially relating to functional measurement are then explained. Technical factors in producing functional images are discussed and the use of paramagnetic substances for carrying out flow studies are detailed. Particular attention is paid to specific studies in the various organs. The book ends with a survey of imaging in each organ and the relation of NMR images to other techniques such as ultrasound, nuclear medicine and X-rays

  15. Functional studies using NMR

    International Nuclear Information System (INIS)

    McCready, V.R.; Leach, M.; Ell, P.J.

    1987-01-01

    This volume is based on a series of lectures delivered at a one-day teaching symposium on functional and metabolic aspects of NMR measurements held at the Middlesex Hospital Medical School on 1st September 1985 as a part of the European Nuclear Medicine Society Congress. Currently the major emphasis in medical NMR in vivo is on its potential to image and display abnormalities in conventional radiological images, providing increased contrast between normal and abnormal tissue, improved definition of vasculature, and possibly an increased potential for differential diagnosis. Although these areas are undeniably of major importance, it is probable that NMR will continue to complement conventional measurement methods. The major potential benefits to be derived from in vivo NMR measurements are likely to arise from its use as an instrument for functional and metabolic studies in both clinical research and in the everyday management of patients. It is to this area that this volume is directed

  16. NMR of unfolded proteins

    Indian Academy of Sciences (India)

    Unknown

    2005-01-03

    Jan 3, 2005 ... covering all the systems, so far discovered.5,7,8,12. With the increasing ... Structural investigations on proteins by NMR are, currently ... rapid analysis of unfolded proteins. ...... and hence help in design of drugs against them.

  17. Donor-impurity related photoionization cross section in GaAs/Ga{sub 1−x}Al{sub x}As concentric double quantum rings: Effects of geometry and hydrostatic pressure

    Energy Technology Data Exchange (ETDEWEB)

    Baghramyan, H.M. [Department of Solid State Physics, Yerevan State University, Alex Manoogian 1, 0025 Yerevan (Armenia); Barseghyan, M.G., E-mail: mbarsegh@ysu.am [Department of Solid State Physics, Yerevan State University, Alex Manoogian 1, 0025 Yerevan (Armenia); Kirakosyan, A.A. [Department of Solid State Physics, Yerevan State University, Alex Manoogian 1, 0025 Yerevan (Armenia); Laroze, D. [Instituto de Alta Investigación, Universidad de Tarapacá, Casilla 7D, Arica (Chile); Duque, C.A. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia)

    2014-09-15

    The donor-impurity related photoionization cross section in GaAs/Ga{sub 1−x}Al{sub x}As three-dimensional concentric double quantum rings is investigated. The photoionization cross section dependence on the incident photon energy is studied considering the effects of hydrostatic pressure, variations of aluminum concentration, geometries of the structure, and impurity position. The interpretation of the dipole matrix element, which reflects the photoionization probability, is also given. We have found that these parameters can lead to both redshift and blueshift of the photoionization spectrum and also influence the cross section peak value.

  18. Theory of NMR probe design

    International Nuclear Information System (INIS)

    Schnall, M.D.

    1988-01-01

    The NMR probe is the intrinsic part of the NMR system which allows transmission of a stimulus to a sample and the reception of a resulting signal from a sample. NMR probes are used in both imaging and spectroscopy. Optimal probe design is important to the production of adequate signal/moise. It is important for anyone using NMR techniques to understand how NMR probes work and how to optimize probe design

  19. PROPAGANDA POLITIK PARTAI GERINDRA DALAM GAME MAS GARUDA PADA PEMILU 2014 (Analisis Deskriptif Game Online Mas Garuda

    Directory of Open Access Journals (Sweden)

    Angga Satrya Putra

    2016-03-01

    Full Text Available The purpose of this study was to determine how the meaning of the look and content of the online game “Garuda Mas”. This game contains aspects of politically charged designations so that it can become a propaganda technique. The subject of this study is the game “Garuda Mas” which has been input on social media Facebook.Methods of data collection using documentary and literature. Data analysis using descriptive techniques. Data validity checking techniques using triangulation source.The results showed that the game “MAS GARUDA” can form the perspective of the players against Mas Garuda as a superhero figure hopes the Indonesian people who are able to overcome all the problems that exist in Indonesia. This game is a form of creative campaigns using propaganda techniques inserted in the game that has the power to change the mindset of every player. Change of mindset occurs because the player did not have an opportunity to think critically on aspects marking contained in the game. By indirectly the players will feel the emotional of this game and assume characterizations “Garuda Mas” in this game is a truth that can be believed.Keywords: Descriptive, Online Games, Mas Garuda, Partai Gerindra

  20. Biomolecular solid state NMR with magic-angle spinning at 25K.

    Science.gov (United States)

    Thurber, Kent R; Tycko, Robert

    2008-12-01

    A magic-angle spinning (MAS) probe has been constructed which allows the sample to be cooled with helium, while the MAS bearing and drive gases are nitrogen. The sample can be cooled to 25K using roughly 3 L/h of liquid helium, while the 4-mm diameter rotor spins at 6.7 kHz with good stability (+/-5 Hz) for many hours. Proton decoupling fields up to at least 130 kHz can be applied. This helium-cooled MAS probe enables a variety of one-dimensional and two-dimensional NMR experiments on biomolecular solids and other materials at low temperatures, with signal-to-noise proportional to 1/T. We show examples of low-temperature (13)C NMR data for two biomolecular samples, namely the peptide Abeta(14-23) in the form of amyloid fibrils and the protein HP35 in frozen glycerol/water solution. Issues related to temperature calibration, spin-lattice relaxation at low temperatures, paramagnetic doping of frozen solutions, and (13)C MAS NMR linewidths are discussed.

  1. Water speciation in sodium silicate glasses (quenched melts): A comprehensive NMR study

    Science.gov (United States)

    Xue, X.; Kanzaki, M.; Eguchi, J.

    2012-12-01

    Dissolution mechanism of water is an important factor governing how the dissolved water affects the physical and thermodynamic properties of silicate melts and glasses. Our previous studies have demonstrated that 1H MAS NMR in combination with 29Si-1H and 27Al-1H double-resonance NMR experiments is an effective approach for unambiguously differentiating and quantifying different water species in quenched silicate melts (glasses). Several contrasting dissolution mechanisms have been revealed depending on the melt composition: for relatively polymerized melts, the formation of SiOH/AlOH species (plus molecular H2O) and depolymerization of the network structure dominate; whereas for depolymerized Ca-Mg silicate melts, free OH (e.g. MgOH) become increasingly important (cf. [1]). The proportion of free OH species has been shown to decrease with both increasing melt polymerization (silica content) and decreasing field strength of the network modifying cations (from Mg to Ca). Our previous 1H and 29Si MAS NMR results for hydrous Na silicate glasses of limited compositions (Na2Si4O9 and Na2Si2O5) were consistent with negligible free OH (NaOH) species and depolymerizing effect of water dissolution [2]. On the other hand, there were also other studies that proposed the presence of significant NaOH species in hydrous glasses near the Na2Si2O5 composition. The purpose of this study is apply the approach of combined 1H MAS NMR and double-resonance (29Si-1H and 23Na-1H) NMR to gain unambiguous evidence for the OH speciation in Na silicate glasses (melts) as a function of composition. Hydrous Na silicate glasses containing mostly ≤ 1 wt% H2O for a range of Na/Si ratios from 0.33 to 1.33 have been synthesized by rapidly quenching melts either at 0.2 GPa using an internally heated gas pressure vessel or at 1 GPa using a piston cylinder high-pressure apparatus. NMR spectra have been acquired using a 9.4 T Varian Unity-Inova spectrometer. The 29Si and 1H chemical shifts are

  2. Hexagonal ice in pure water and biological NMR samples

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Thomas; Gath, Julia; Hunkeler, Andreas; Ernst, Matthias, E-mail: maer@ethz.ch [ETH Zurich, Physical Chemistry (Switzerland); Böckmann, Anja, E-mail: a.bockmann@ibcp.fr [UMR 5086 CNRS, Université de Lyon 1, Institut de Biologie et Chimie des Protéines (France); Meier, Beat H., E-mail: beme@ethz.ch [ETH Zurich, Physical Chemistry (Switzerland)

    2017-01-15

    Ice, in addition to “liquid” water and protein, is an important component of protein samples for NMR spectroscopy at subfreezing temperatures but it has rarely been observed spectroscopically in this context. We characterize its spectroscopic behavior in the temperature range from 100 to 273 K, and find that it behaves like pure water ice. The interference of magic-angle spinning (MAS) as well as rf multiple-pulse sequences with Bjerrum-defect motion greatly influences the ice spectra.

  3. Characterization of zeolites by magic-angle-spinning NMR

    International Nuclear Information System (INIS)

    Brunner, E.; Ernst, H.; Freude, D.; Hunger, M.; Pfeifer, H.

    1988-01-01

    Magic-angle-spinning nuclear magnetic resonance (MAS NMR) has been used to study structure defects in TPA/ZSM-5, the dealumination process caused by hydrothermal treatment and acid leaching of zeolites, the influence of Lewis sites upon water as a probe molecule, the boron incorporation into the ZSM-5 framework, and the acid sites and structure defects in SAPO-5. The nuclei under study are 1 H, 11 B, 27 Al, 29 Si, and 31 P. 24 refs.; 7 figs.; 1 table

  4. Exciton-related energies of the 1s-like states of excitons in GaAs-Ga{sub 1-x}Al{sub x}As double quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Miranda, Guillermo L. [Fisica Teorica y Aplicada, Escuela de Ingenieria de Antioquia, A.A. 7516, Medellin (Colombia); Mora-Ramos, M.E. [Facultad de Ciencias, Universidad Autonoma del Estado de Morelos, Av. Universidad 1001, C.P. 62209, Cuernavaca, Morelos (Mexico); Duque, C.A., E-mail: cduque_echeverri@yahoo.es [Instituto de Fisica, Universidad de Antioquia, AA 1226, Medellin (Colombia)

    2012-10-15

    The dependencies of the binding energies of the lowest four 1s-like exciton states in GaAs-(Ga,Al)As coupled double quantum wells (CDQW) on the geometric parameters of the system are theoretically studied. A variational approach, together with the parabolic band and effective mass approximations, were considered in order to perform the numerical calculations. It is shown that in the case of a symmetric system there is a degeneracy between the heavy-hole even and odd states and this degeneracy can be removed by the presence of a sufficiently narrow middle barrier. In contrast to this fact, the electron even and odd states are never degenerated. It is detected that, if the system is asymmetric, there will appear binding energies anticrossings between the heavy-hole states at the point of the asymmetric {yields} symmetric QW transition. - Highlights: Black-Right-Pointing-Pointer Study of 1s-like exciton states in double quantum wells. Black-Right-Pointing-Pointer Binding energy decreases with the presence of second well. Black-Right-Pointing-Pointer Binding energy of (2,2) state can be larger than (1,1) state. Black-Right-Pointing-Pointer Central barrier can remove degeneracy of states. Black-Right-Pointing-Pointer Anticrossing between states can be induced via symmetries.

  5. Electron-related nonlinearities in GaAs-Ga{sub 1-x}Al{sub x}As double quantum wells under the effects of intense laser field and applied electric field

    Energy Technology Data Exchange (ETDEWEB)

    Mora-Ramos, M.E. [Facultad de Ciencias, Universidad Autonoma del Estado de Morelos, Ave. Universidad 1001, CP 62209, Cuernavaca, Morelos, Mexico (Mexico); Instituto de Fisica, Universidad de Antioquia, AA 1226 Medellin (Colombia); Duque, C.A., E-mail: cduque_echeverri@yahoo.es [Instituto de Fisica, Universidad de Antioquia, AA 1226 Medellin (Colombia); Kasapoglu, E.; Sari, H. [Cumhuriyet University, Physics Department, 58140 Sivas (Turkey); Soekmen, I. [Dokuz Eyluel University, Physics Department, 35160 Buca, Izmir (Turkey)

    2013-03-15

    The combined effects of intense laser radiation and applied electric fields on the intersubband-related linear and nonlinear optical properties in GaAs-based quantum wells are discussed. It is shown that for asymmetric double quantum well, the increasing laser field intensity causes progressive redshifts in the peak positions of the second and third harmonic coefficients. However, the resonant peaks of the nonlinear optical rectification can suffer a blueshift or a redshift, depending on the laser strengths. The same feature appears in the case of the resonant peaks corresponding to the total coefficients of optical absorption and relative change in the refractive index. - Highlights: Black-Right-Pointing-Pointer Nonlinear optical properties in double quantum wells. Black-Right-Pointing-Pointer Increasing laser field intensity causes redshifts in the peak positions. Black-Right-Pointing-Pointer Resonant peak of second order nonlinearities can be blue-shifted. Black-Right-Pointing-Pointer Relative change in refractive index depends of the applied electric field. Black-Right-Pointing-Pointer The energy position depends of the laser field parameter.

  6. What drives cross-border M&As in commercial banking?

    NARCIS (Netherlands)

    Galamhussen, Mohamed; Hennart, Jean-Francois; Pinheiro, Carlos Manuel

    2016-01-01

    Using a gravity model, we analyze the determinants of the probability that commercial banks in 89 acquiring countries and 118 target countries will undertake M&As over a 30-year period (1981–2010) and of the value of these M&As. We find that the value of cross-border M&As increases with the size of

  7. Applications of solid-state Nuclear Magnetic Resonance (NMR) in studies of Portland cements-based materials

    DEFF Research Database (Denmark)

    Skibsted, Jørgen; Andersen, Morten Daugaard; Jakobsen, Hans Jørgen

    2007-01-01

    Solid-state NMR spectroscopy represents an important research tool in the characterization of a range of structural properties for cement-based materials. Different approaches of the technique can be used to obtain information on hydration kinetics, mobile and bound water, porosity, and local...... atomic structures. After a short introduction to these NMR techniques, it is exemplified how magic-angle spinning (MAS) NMR can provide quantitative and structural information about specific phases in anhydrous and hydrated Portland cements with main emphasis on the incorporation of Al3+ ions...

  8. Microprocessorized NMR measurement

    International Nuclear Information System (INIS)

    Rijllart, A.

    1984-01-01

    An MC68000 CAMAC microprocessor system for fast and accurate NMR signal measurement will be presented. A stand-alone CAMAC microprocessor system (MC68000 STAC) with a special purpose interface sweeps a digital frequency synthesizer and digitizes the NMR signal with a 16-bit ADC of 17 μs conversion time. It averages the NMR signal data over many sweeps and then transfers it through CAMAC to a computer for calculation of the signal parameters. The computer has full software control over the timing and sweep settings of this signal averager, and thus allows optimization of noise suppression. Several of these processor systems can be installed in the same crate for parallel processing, and the flexibility of the STAC also allows easy adaptation to other applications such as transient recording or phase-sensitive detection. (orig.)

  9. Fourier transform NMR

    International Nuclear Information System (INIS)

    Hallenga, K.

    1991-01-01

    This paper discusses the concept of Fourier transformation one of the many precious legacies of the French mathematician Jean Baptiste Joseph Fourier, essential for understanding the link between continuous-wave (CW) and Fourier transform (FT) NMR. Although in modern FT NMR the methods used to obtain a frequency spectrum from the time-domain signal may vary greatly, from the efficient Cooley-Tukey algorithm to very elaborate iterative least-square methods based other maximum entropy method or on linear prediction, the principles for Fourier transformation are unchanged and give invaluable insight into the interconnection of many pairs of physical entities called Fourier pairs

  10. Microscopic structural analysis of fractured silk fibers from Bombyx mori and Samia cynthia ricini using 13C CP/MAS NMR with a 1 mm microcoil MAS NMR probehead

    KAUST Repository

    Yamauchi, Kazuo; Yamasaki, Shizuo; Takahashi, Rui; Asakura, Tetsuo

    2010-01-01

    Conformational changes have been studied in silk fibers from the domestic silkworm Bombyx mori and a wild silkworm Samia cynthia ricini as a result of fractured by stretching. About 300 samples consisting of only the fractured regions of [1-13C

  11. International symposium on NMR spectroscopy

    International Nuclear Information System (INIS)

    The publication consists of 32 papers and presentations from the field of NMR spectroscopy applications submitted to the International Symposium on NMR Spectroscopy held at Smolenice between 29 Sep and 3 Oct, 1980. (B.S.)

  12. Single-sided NMR

    CERN Document Server

    Casanova, Federico; Blümich, Bernhard

    2011-01-01

    Single-Sided NMR describes the design of the first functioning single-sided tomograph, the related measurement methods, and a number of applications. One of the key advantages to this method is the speed at which the images are obtained.

  13. Autonomous driving in NMR.

    Science.gov (United States)

    Perez, Manuel

    2017-01-01

    The automatic analysis of NMR data has been a much-desired endeavour for the last six decades, as it is the case with any other analytical technique. This need for automation has only grown as advances in hardware; pulse sequences and automation have opened new research areas to NMR and increased the throughput of data. Full automatic analysis is a worthy, albeit hard, challenge, but in a world of artificial intelligence, instant communication and big data, it seems that this particular fight is happening with only one technique at a time (let this be NMR, MS, IR, UV or any other), when the reality of most laboratories is that there are several types of analytical instrumentation present. Data aggregation, verification and elucidation by using complementary techniques (e.g. MS and NMR) is a desirable outcome to pursue, although a time-consuming one if performed manually; hence, the use of automation to perform the heavy lifting for users is required to make the approach attractive for scientists. Many of the decisions and workflows that could be implemented under automation will depend on the two-way communication with databases that understand analytical data, because it is desirable not only to query these databases but also to grow them in as much of an automatic manner as possible. How these databases are designed, set up and the data inside classified will determine what workflows can be implemented. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  14. NMR studies of chemical structural variation of insoluble organic matter from different carbonaceous chondrite groups

    Science.gov (United States)

    Cody, George D.; Alexander, Conel M. O.'D.

    2005-02-01

    Solid-state 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic experiments have been performed on isolated meteoritic Insoluble Organic Matter (IOM) spanning four different carbonaceous chondrite meteorite groups; a CR2 (EET92042), a CI1 (Orgueil), a CM2 (Murchison), and the unique C2 meteorite, Tagish Lake. These solid state NMR experiments reveal considerable variation in bulk organic composition across the different meteorite group's IOM. The fraction of aromatic carbon increases as CR2 meteorite groups. Single pulse (SP) 13C magic angle spinning (MAS) NMR experiments reveal the presence of nanodiamonds with an apparent concentration ranking in the IOM of CR2 IOM of all four meteoritic IOM fractions are highly substituted. Fast spinning SP 1H MAS NMR spectral data combined with other NMR experimental data reveal that the average hydrogen content of sp 3 bonded carbon functional groups is low, requiring a high degree of aliphatic chain branching in each IOM fraction. The variation in chemistry across the meteorite groups is consistent with alteration by low temperature chemical oxidation. It is concluded that such chemistry principally affected the aliphatic moieties whereas the aromatic moieties and nanodiamonds may have been largely unaffected.

  15. NMR for chemists and biologists

    CERN Document Server

    Carbajo, Rodrigo J

    2013-01-01

    This book offers a concise introduction to the field of nuclear magnetic resonance or NMR. It presents the basic foundations of NMR in a non-mathematical way and provides an overview of both recent and important biological applications of NMR.

  16. Solid-state 29Si NMR and FTIR analyses of lignin-silica coprecipitates

    DEFF Research Database (Denmark)

    Cabrera Orozco, Yohanna; Cabrera, Andrés; Larsen, Flemming Hofmann

    2016-01-01

    When agricultural residues are processed to ethanol, lignin and silica are some of the main byproducts. Separation of these two products is difficult and the chemical interactions between lignin and silica are not well described. In the present study, the effect of lignin-silica complexing has been...... investigated by characterizing lignin and silica coprecipitates by FTIR and solid state NMR. Silica particles were coprecipitated with three different lignins, three lignin model compounds, and two silanes representing silica-in-lignin model compounds. Comparison of 29Si SP/MAS NMR spectra revealed differences...

  17. Structural Investigations of Portland Cement Components, Hydration, and Effects of Admixtures by Solid-State NMR Spectroscopy

    DEFF Research Database (Denmark)

    Skibsted, Jørgen Bengaard; Andersen, Morten D.; Jakobsen, Hans Jørgen

    2006-01-01

    for the C-S-H phase formed during hydration. It will be demonstrated that Al3+ and flouride guest-ions in the anhydrous and hydrated calcium silicates can be studied in detail by 27Al and 19F MAS NMR, thereby providing information on the local structure and the mechanisms for incorporation of these ions......Solid-state, magic-angle spinning (MAS) NMR spectroscopy represents a valuable tool for structural investigations on the nanoscale of the most important phases in anhydrous and hydrated Portland cements and of various admixtures. This is primarily due to the fact that the method reflects the first......- and second-coordination spheres of the spin nucleus under investigation while it is less sensitive to long-range order. Thus, crystalline as well as amorphous phases can be detected in a quantitative manner by solid-state NMR. In particular the structure of the calcium-silicate-hydrate (C-S-H) phase have...

  18. Exploring abiotic stress on asynchronous protein metabolism in single kernels of wheat studied by NMR spectroscopy and chemometrics

    DEFF Research Database (Denmark)

    Winning, H.; Viereck, N.; Wollenweber, B.

    2009-01-01

    at the vegetative growth stage had little effect on the parameters investigated. For the first time, H-1 HR-MAS NMR spectra of grains taken during grain-filling were analysed by an advanced multiway model. In addition to the results from the chemical protein analysis and the H-1 HR-MAS NMR spectra of single kernels...... was to examine the implications of different drought treatments on the protein fractions in grains of winter wheat using H-1 nuclear magnetic resonance spectroscopy followed by chemometric analysis. Triticum aestivum L. cv. Vinjett was studied in a semi-field experiment and subjected to drought episodes either...... at terminal spikelet, during grain-filling or at both stages. Principal component trajectories of the total protein content and the protein fractions of flour as well as the H-1 NMR spectra of single wheat kernels, wheat flour, and wheat methanol extracts were analysed to elucidate the metabolic development...

  19. The MAS Six Years in Power in Bolivia

    Directory of Open Access Journals (Sweden)

    Ton Salman

    2012-04-01

    Full Text Available Review Essay of:– The Rise of Evo Morales and the MAS, by Sven Harten. London/New York: Zed Books, 2011.– Evo Morales and the Movimiento al Socialismo in Bolivia; The First Term in Context, edited by Adrian J. Pearce. London, Institute for the Study of the Americas, 2011.– El estado de derecho como tiranía, by Luis Tapia. La Paz: CIDES/UMSA, 2011.– From Rebellion to Reform in Bolivia: Class Struggle, Indigenous Liberation and the Politics of Evo Morales, by Jeffery R. Webber. Chicago: Haymarket Books, 2011.– La democracia desde los márgenes: Transformaciones en el campo político boliviano, by María Teresa Zegada, with Claudia Arce, Gabriela Canedo and Alber Quispe. La Paz: Muela del Diablo Editores/CLACSO, 2011.

  20. TOKSISITAS LETAL MOLUSKISIDA NIKLOSAMIDA PADA BENIH IKAN MAS (Cyprinus carpio

    Directory of Open Access Journals (Sweden)

    Yosmaniar Yosmaniar

    2009-04-01

    Full Text Available Penggunaan moluskisida untuk menanggulangi hama dalam budidaya tanaman padi yang semakin meningkat berpotensi mencemari lingkungan perairan, karena mengandung residu dari bahan aktifnya. Moluskisida niklosamida (C13H8Cl2N2O4 merupakan bahan aktif pestisida yang digunakan untuk memberantas hama keong mas atau siput murbei (Pomacea sp. di sawah. Dengan demikian, bahan tersebut memiliki potensi untuk mencemari lahan tempat usaha budidaya ikan. Penelitian ini bertujuan untuk mengetahui potensi toksisitas akut niklosamida terhadap benih ikan mas (Cyprinus carpio yang ditunjukkan oleh nilai Median Lethal Concentration (LC50 24, 48, dan 96 jam. Penelitian dilakukan di Instalasi Riset Lingkungan Perikanan Budidaya dan Toksikologi, Cibalagung-Bogor. Menggunakan ikan mas dengan bobot individu 2,47 ± 0,13 g. Moluskisida yang digunakan mengandung bahan aktif niklosamida 250g/L. Wadah pengujian berupa 21 unit akuarium kaca berukuran 40 cm x 20 cm x 20 cm yang dilengkapi aerasi serta saluran pemasukan dan pengeluaran. Jumlah ikan uji setiap wadah 10 ekor dengan peubah yang diukur adalah mortalitas ikan. Selama penelitian ikan tidak diberi makan. Tahapan penelitian terdiri atas penentuan nilai ambang atas-bawah, nilai lethal time dan LC50 -24, 48, 72, dan 96 jam. Data diolah dengan analisis probit program LC50. Hasil penelitian menunjukkan bahwa nilai LC50-24, 48, 72, dan 96 jam terhadap benih ikan mas adalah 0,8012 (0,7140—0,8990; 0,5999 (0,5356—0,6719; 0,4511 (0,4067—0,5004; dan 0,3849 mg/L (0,3684—0,4061. Hal ini menunjukkan niklosamida termasuk pestisida yang memiliki toksisitas sangat tinggi (golongan A. The use of molluscicide in aquatic as well as in terresterial agro ecosystem without properly controlled may produce detrimental effects on freshwater fisheries. Molluscicide utilization for golden apple snail (Pomacea sp. control in rice field has increased. The ingredient potencially has a possibility to pollute aquaculture water. The

  1. Food Waste Composting Study from Makanan Ringan Mas

    Science.gov (United States)

    Kadir, A. A.; Ismail, S. N. M.; Jamaludin, S. N.

    2016-07-01

    The poor management of municipal solid waste in Malaysia has worsened over the years especially on food waste. Food waste represents almost 60% of the total municipal solid waste disposed in the landfill. Composting is one of low cost alternative method to dispose the food waste. This study is conducted to compost the food waste generation in Makanan Ringan Mas, which is a medium scale industry in Parit Kuari Darat due to the lack knowledge and exposure of food waste recycling practice. The aim of this study is to identify the physical and chemical parameters of composting food waste from Makanan Ringan Mas. The physical parameters were tested for temperature and pH value and the chemical parameter are Nitrogen, Phosphorus and Potassium. In this study, backyard composting was conducted with 6 reactors. Tapioca peel was used as fermentation liquid and soil and coconut grated were used as the fermentation bed. Backyard composting was conducted with six reactors. The overall results from the study showed that the temperature of the reactors were within the range which are from 30° to 50°C. The result of this study revealed that all the reactors which contain processed food waste tend to produce pH value within the range of 5 to 6 which can be categorized as slightly acidic. Meanwhile, the reactors which contained raw food waste tend to produce pH value within the range of 7 to 8 which can be categorized as neutral. The highest NPK obtained is from Reactor B that process only raw food waste. The average value of Nitrogen is 48540 mg/L, Phosphorus is 410 mg/L and Potassium is 1550 mg/L. From the comparison with common chemical fertilizer, it shows that NPK value from the composting are much lower than NPK of the common chemical fertilizer. However, comparison with NPK of organic fertilizer shown only slightly difference value in NPK.

  2. Supra-molecular structure and chemical reactivity of cellulose I studied using CP/MAS (sup)13 C-NMR

    CSIR Research Space (South Africa)

    Chunilall, Viren

    2013-08-01

    Full Text Available There are a few traditional methods of analysing the chemical properties of cellulose I. Some of these methods include the Permanganate number determination, which is used to obtain the lignin content of the pulp [12]. The acid insoluble lignin content... – Fundamental Aspects 88 [10] Fengel D, Wegener G. Wood Chemistry, Ultrastructure, Reactions, Walter de Gruyter; 1984. [11] Uhlmann T. Ullmann's encyclopedia of industrial chemistry. Paper and Pulp. 1991; 18 (A). [12] Permanganate number of pulp, Tappi T...

  3. Solid state NMR studies for a new carbonization process with high temperature preheating

    Science.gov (United States)

    Saito, Koji; Hatakeyama, Moriaki; Komaki, Ikuo; Katoh, Kenji

    2002-01-01

    A new carbonization process with rapid preheating and coke discharging at medium temperature has been developed in Japan. The result of this process shows that even when no or slightly coking coal is by 50 wt% the coking property is improved and a coking coke with cold strength usable at blast furnace can be manufactured with the new carbonization process. The mechanism of the coking property improvement was examined by coal properties using mainly solid state NMR ( 1H CRAMPS and 13C SPE/MAS, CP/MAS) and NMR imaging (single point imaging, in-situ imaging). It has been clarified that the molecular structure of coal is relaxed by the rapid heating treatment and, in addition, there is a close relation between hydrogen bonding and relaxation of the molecular structure of coal.

  4. 13C and 15N CP/MAS, 1H-15N SCT CP/MAS and FTIR spectroscopy as tools for qualitative detection of the presence of zwitterionic and non-ionic forms of ansa-macrolide 3-formylrifamycin SV and its derivatives in solid state.

    Science.gov (United States)

    Przybylski, Piotr; Pyta, Krystian; Klich, Katarzyna; Schilf, Wojciech; Kamieński, Bohdan

    2014-01-01

    (13)C, (15)N CP/MAS, including (1)H-(13)C and (1)H-(15)N short contact time CP/MAS experiments, and FTIR methods were applied for detailed structural characterization of ansa-macrolides as 3-formylrifamycin SV (1) and its derivatives (2-6) in crystal and in powder forms. Although HPLC chromatograms for 2/CH3 OH and 2/CH3 CCl3 were the same for rifampicin crystals dissolved in respective solvents, the UV-vis data recorded for them were different in 300-375 nm region. Detailed solid state (13)C and (15)N CP/MAS NMR and FTIR studies revealed that rifampicin (2), in contrast to 3-formylrifamycin SV (1) and its amino derivatives (3-6), can occur in pure non-ionic or zwitterionic forms in crystal and in pure these forms or a mixture of them in a powder. Multinuclear CP/MAS and FTIR studies demonstrated also that 3-6 derivatives were present exclusively in pure zwitterionic forms, both in powder and in crystal. On the basis of the solid state NMR and FTIR studies, two conformers of 3-formylrifamycin SV were detected in powder form due to the different orientations of carbonyl group of amide moiety. The PM6 molecular modeling at the semi-empirical level of theory, allowed visualization the most energetically favorable non-ionic and zwitterionic forms of 1-6 antibiotics, strongly stabilized via intramolecular H-bonds. FTIR studies indicated that the originally adopted forms of these type antibiotics in crystal or in powder are stable in standard laboratory conditions in time. The results presented point to the fact that because of a possible presence of two forms of rifampicin (compound 2), quantification of the content of this antibiotic in relevant pharmaceuticals needs caution. Copyright © 2013 John Wiley & Sons, Ltd.

  5. Synthesis and NMR characterization of SAPO-35 from non-aqueous systems using hexamethyleneimine template

    International Nuclear Information System (INIS)

    Venkatathri, N.

    2005-01-01

    SAPO-35 was synthesized using hexamethyleneimine template in non-aqueous systems. X-ray diffraction and scanning electron micrograph analysis shows the synthesized sample is pure and well crystalline. Presence of four stages (1.6%, 0.8%, 7.8% and 8.4%) of weight loss is observed by TG/DTA analysis. FT-IR analysis in the framework region shows the presence of tetrahedral T-O-T vibrations is similar to the other known aluminophosphate molecular sieves. FT-IR spectrum in the -OH region shows stretching vibrations at 3631, 3604 and 3580 cm -1 can be assigned to OH groups in bigger cages near S6R, in bigger cages near D6R and those actually confined inside the D6R, respectively. The spectra for the as-synthesized sample show a single symmetrical 27 Al MAS NMR line at δ = 36.26 indicating the presence of a single tetrahedral aluminium species. Where as 29 Si and 31 P MAS NMR shows the presence of two peaks in both at (-89.9 and -95.15 ppm) and (-34.01 and -40.45 ppm) due to the Si substitution of P present in two different locations in double 6 ring (D6R) and in single 6 ring (S6R). 27 Al 3Q-MAS NMR shows two peaks for environmentally different tetrahedral aluminium atoms. This is the first time we are showing such a fact which is not observable using ordinary MAS NMR

  6. Angiotensin-(1-7)/Mas axis integrity is required for the expression of object recognition memory.

    Science.gov (United States)

    Lazaroni, Thiago L N; Raslan, Ana Cláudia S; Fontes, Walkiria R P; de Oliveira, Marilene L; Bader, Michael; Alenina, Natalia; Moraes, Márcio F D; Dos Santos, Robson A; Pereira, Grace S

    2012-01-01

    It has been shown that the brain has its own intrinsic renin-angiotensin system (RAS) and angiotensin-(1-7) (Ang-(1-7)) is particularly interesting, because it appears to counterbalance most of the Ang II effects. Ang-(1-7) exerts its biological function through activation of the G-protein-coupled receptor Mas. Interestingly, hippocampus is one of the regions with higher expression of Mas. However, the role of Ang-(1-7)/Mas axis in hippocampus-dependent memories is still poorly understood. Here we demonstrated that Mas ablation, as well as the blockade of Mas in the CA1-hippocampus, impaired object recognition memory (ORM). We also demonstrated that the blockade of Ang II receptors AT1, but not AT2, recovers ORM impairment of Mas-deficient mice. Considering that high concentrations of Ang-(1-7) may activate AT1 receptors, nonspecifically, we evaluate the levels of Ang-(1-7) and its main precursors Ang I and Ang II in the hippocampus of Mas-deficient mice. The Ang I and Ang II levels are unaltered in the whole hipocampus of MasKo. However, Ang-(1-7) concentration is increased in the whole hippocampus of MasKo mice, as well as in the CA1 area. Taken together, our findings suggest that the functionality of the Ang-(1-7)/Mas axis is essential for normal ORM processing. Copyright © 2011 Elsevier Inc. All rights reserved.

  7. Structural Characterization of MAO and Related Aluminum Complexes. 1. Solid-State 27 Al NMR with Comparison to EFG Tensors from ab Initio Molecular Orbital Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bryant, Pamela L.; Harwell, Chris; Mrse, Anthony A.; Emery, Earl F.; Gan, Zhedong; Caldwell, Tod; Reyes, Arneil P.; Kuhns, Philip; Hoyt, David W.; Simeral, Larry S.; Hall, Randall W.; Butler, Leslie G.

    2001-11-07

    Aminato and propanolato aluminum clusters with 3-, 4-, and 6-coordinate aluminum sites are studied with three 27Al NMR techniques optimized for large 27Al Quadrupole coupling constants: field-swept, frequency-stepped, and high-field MAS NMR. The 27Al quadrupole coupling constants and asymmetry parameters of molecular species, both experimental and derived from ab initio molecular orbital calculations, are correlated with structure.

  8. NMR, water and plants

    International Nuclear Information System (INIS)

    As, H. van.

    1982-01-01

    This thesis describes the application of a non-destructive pulsed proton NMR method mainly to measure water transport in the xylem vessels of plant stems and in some model systems. The results are equally well applicable to liquid flow in other biological objects than plants, e.g. flow of blood and other body fluids in human and animals. The method is based on a pulse sequence of equidistant π pulses in combination with a linear magnetic field gradient. (Auth.)

  9. Donor impurity-related linear and nonlinear optical absorption coefficients in GaAs/Ga{sub 1−x}Al{sub x}As concentric double quantum rings: Effects of geometry, hydrostatic pressure, and aluminum concentration

    Energy Technology Data Exchange (ETDEWEB)

    Baghramyan, H.M.; Barseghyan, M.G.; Kirakosyan, A.A. [Department of Solid State Physics, Yerevan State University, Al. Manookian 1, 0025 Yerevan (Armenia); Restrepo, R.L. [Física Teórica y Aplicada, Escuela de Ingeniería de Antioquia, AA 7516, Medellín (Colombia); Grupo de Materia Condensada-UdeA, Instituto de Física, Facultadde Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21,Medellín (Colombia); Mora-Ramos, M.E. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultadde Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21,Medellín (Colombia); Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, CP 62209, Cuernavaca, Morelos (Mexico); Duque, C.A., E-mail: cduque@fisica.udea.edu.co [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultadde Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21,Medellín (Colombia)

    2014-01-15

    The linear and nonlinear optical absorption associated with the transition between 1s and 2s states corresponding to the electron-donor-impurity complex in GaAs/Ga{sub 1−x}Al{sub x}As three-dimensional concentric double quantum rings are investigated. Taking into account the combined effects of hydrostatic pressure and the variation of the aluminum concentration, the energies of the ground and first excited s-like states of a donor impurity in such a system have been calculated using the effective mass approximation and a variational method. The energies of these states and the corresponding threshold energy of the optical transitions are examined as functions of hydrostatic pressure, aluminum concentration, radial impurity position, as well as the geometrical dimensions of the structure. The dependencies of the linear, nonlinear and total optical absorption coefficients as functions of the incident photon energy are investigated for different values of those mentioned parameters. It is found that the influences mentioned above lead to either redshifts or blueshifts of the resonant peaks of the optical absorption spectrum. It is particularly discussed the unusual property exhibited by the third-order nonlinear of becoming positive for photon energies below the resonant transition one. It is shown that this phenomenon is associated with the particular features of the system under study, which determine the values of the electric dipole moment matrix elements. -- Highlights: • Intra-band optical absorption associated to impurity states in double quantum rings. • Combined effects of hydrostatic pressure and aluminum concentration are studied. • The influences mentioned above lead to shifts of resonant peaks. • It is discussed an unusual property exhibited by the third-order nonlinear absorption.

  10. Donor impurity-related linear and nonlinear optical absorption coefficients in GaAs/Ga1−xAlxAs concentric double quantum rings: Effects of geometry, hydrostatic pressure, and aluminum concentration

    International Nuclear Information System (INIS)

    Baghramyan, H.M.; Barseghyan, M.G.; Kirakosyan, A.A.; Restrepo, R.L.; Mora-Ramos, M.E.; Duque, C.A.

    2014-01-01

    The linear and nonlinear optical absorption associated with the transition between 1s and 2s states corresponding to the electron-donor-impurity complex in GaAs/Ga 1−x Al x As three-dimensional concentric double quantum rings are investigated. Taking into account the combined effects of hydrostatic pressure and the variation of the aluminum concentration, the energies of the ground and first excited s-like states of a donor impurity in such a system have been calculated using the effective mass approximation and a variational method. The energies of these states and the corresponding threshold energy of the optical transitions are examined as functions of hydrostatic pressure, aluminum concentration, radial impurity position, as well as the geometrical dimensions of the structure. The dependencies of the linear, nonlinear and total optical absorption coefficients as functions of the incident photon energy are investigated for different values of those mentioned parameters. It is found that the influences mentioned above lead to either redshifts or blueshifts of the resonant peaks of the optical absorption spectrum. It is particularly discussed the unusual property exhibited by the third-order nonlinear of becoming positive for photon energies below the resonant transition one. It is shown that this phenomenon is associated with the particular features of the system under study, which determine the values of the electric dipole moment matrix elements. -- Highlights: • Intra-band optical absorption associated to impurity states in double quantum rings. • Combined effects of hydrostatic pressure and aluminum concentration are studied. • The influences mentioned above lead to shifts of resonant peaks. • It is discussed an unusual property exhibited by the third-order nonlinear absorption

  11. Evidence for Heterodimerization and Functional Interaction of the Angiotensin Type 2 Receptor and the Receptor MAS.

    Science.gov (United States)

    Leonhardt, Julia; Villela, Daniel C; Teichmann, Anke; Münter, Lisa-Marie; Mayer, Magnus C; Mardahl, Maibritt; Kirsch, Sebastian; Namsolleck, Pawel; Lucht, Kristin; Benz, Verena; Alenina, Natalia; Daniell, Nicholas; Horiuchi, Masatsugu; Iwai, Masaru; Multhaup, Gerhard; Schülein, Ralf; Bader, Michael; Santos, Robson A; Unger, Thomas; Steckelings, Ulrike Muscha

    2017-06-01

    The angiotensin type 2 receptor (AT2R) and the receptor MAS are receptors of the protective arm of the renin-angiotensin system. They mediate strikingly similar actions. Moreover, in various studies, AT2R antagonists blocked the effects of MAS agonists and vice versa. Such cross-inhibition may indicate heterodimerization of these receptors. Therefore, this study investigated the molecular and functional interplay between MAS and the AT2R. Molecular interactions were assessed by fluorescence resonance energy transfer and by cross correlation spectroscopy in human embryonic kidney-293 cells transfected with vectors encoding fluorophore-tagged MAS or AT2R. Functional interaction of AT2R and MAS was studied in astrocytes with CX3C chemokine receptor-1 messenger RNA expression as readout. Coexpression of fluorophore-tagged AT2R and MAS resulted in a fluorescence resonance energy transfer efficiency of 10.8 ± 0.8%, indicating that AT2R and MAS are capable to form heterodimers. Heterodimerization was verified by competition experiments using untagged AT2R and MAS. Specificity of dimerization of AT2R and MAS was supported by lack of dimerization with the transient receptor potential cation channel, subfamily C-member 6. Dimerization of the AT2R was abolished when it was mutated at cysteine residue 35. AT2R and MAS stimulation with the respective agonists, Compound 21 or angiotensin-(1-7), significantly induced CX3C chemokine receptor-1 messenger RNA expression. Effects of each agonist were blocked by an AT2R antagonist (PD123319) and also by a MAS antagonist (A-779). Knockout of a single of these receptors made astrocytes unresponsive for both agonists. Our results suggest that MAS and the AT2R form heterodimers and that-at least in astrocytes-both receptors functionally depend on each other. © 2017 American Heart Association, Inc.

  12. Distributed Cooperation Solution Method of Complex System Based on MAS

    Science.gov (United States)

    Weijin, Jiang; Yuhui, Xu

    To adapt the model in reconfiguring fault diagnosing to dynamic environment and the needs of solving the tasks of complex system fully, the paper introduced multi-Agent and related technology to the complicated fault diagnosis, an integrated intelligent control system is studied in this paper. Based on the thought of the structure of diagnostic decision and hierarchy in modeling, based on multi-layer decomposition strategy of diagnosis task, a multi-agent synchronous diagnosis federation integrated different knowledge expression modes and inference mechanisms are presented, the functions of management agent, diagnosis agent and decision agent are analyzed, the organization and evolution of agents in the system are proposed, and the corresponding conflict resolution algorithm in given, Layered structure of abstract agent with public attributes is build. System architecture is realized based on MAS distributed layered blackboard. The real world application shows that the proposed control structure successfully solves the fault diagnose problem of the complex plant, and the special advantage in the distributed domain.

  13. Multi-Robot Remote Interaction with FS-MAS

    Directory of Open Access Journals (Sweden)

    Yunliang Jiang

    2013-02-01

    Full Text Available The need to reduce bandwidth, improve productivity, autonomy and the scalability in multi-robot teleoperation has been recognized for a long time. In this article we propose a novel finite state machine mobile agent based on the network interaction service model, namely FS-MAS. This model consists of three finite state machines, namely the Finite State Mobile Agent (FS-Agent, which is the basic service module. The Service Content Finite State Machine (Content-FS, using the XML language to define workflow, to describe service content and service computation process. The Mobile Agent computation model Finite State Machine (MACM-FS, used to describe the service implementation. Finally, we apply this service model to the multi-robot system, the initial realization completing complex tasks in the form of multi-robot scheduling. This demonstrates that the robot has greatly improved intelligence, and provides a wide solution space for critical issues such as task division, rational and efficient use of resource and multi-robot collaboration.

  14. PEMANFAATAN TANAMAN ATRAKTAN MENGENDALIKAN HAMA KEONG MAS PADI

    Directory of Open Access Journals (Sweden)

    Ameilia Zuliyanti Siregar

    2018-01-01

    In Indonesia, many plantation as use as beneficial plants. This study aims to obtain an effective formula that can be used as a biopesticide to control snail pests during the vegetative phase from May to July 2017 using random non-factorial methods at two rice planting locations in the Village Lae parira, Dairi, North Sumatra. Design with 6 treatments and 3 replicates (ie control, neem leaves (Azadirachta indica, tobacco leaf (Nicotiana tabacum, sweet potato leaf (Manihot glaziovii, noni fruit, Morinda citrifolia, and betel nut (Areca catechu and papaya (Carica papaya as an eco-friendly herbaceous and biopesticide. Based on the study recorded in sampling for 7 days with 6 treatments had significant effect on the percentage affected by the clump of rice attacked and the percentage of death. Pearson correlation value recorded percentage of death and percentage of impacted  showed a very significant relationship. Neem is the best biopesticide in controlling mollusicides, followed by betel nuts, tobacco, poisonous yams and noni. Death of 100% snail mas will prevent damage to the clump of rice plants Dairi, North Sumatra. All biopesticide treatments were tested to control snail pests in rice plants that will increase agicultural productivity in maintaining food security in Dairi, North Sumatra.

  15. Sensitivity enhancement of 13C nuclei in 2D J-resolved NMR spectroscopy using a recycled-flow system

    International Nuclear Information System (INIS)

    Ha, S.T.K.; Lee, R.W.K.; Wilkins, C.L.

    1987-01-01

    Recycled-flow nuclear magnetic resonance for sensitivity enhancement in 1/2 spin nuclei has been reported previously, achieving several-fold signal enhancement. The success of the method depends upon premagnetization of nuclei prior to flowing into the detector region, obviating the need for delays following data acquisition to allow spin-lattice relaxation and reduce experiment time. The actual gains of sensitivity enhancement for 13 C- 1 H 2D J-resolved NMR using a recycled-flow method are evaluated. Possible enhancements for two types of J-resolved measurements, namely, one-bond 13 C- 1 H and long range J-resolved spectroscopy, are estimated using a simple Carr-Purcell spin-echo approach to quantify the 13 C signals. The pulse sequence is simply 90 0 -t /sub 1/2/-180 0 -t/sub 1/2/-AT-t/sub d/, where t/sub 1/2/ is half the evolution time, AT is the acquisition time, and t/sub d/ the experiment repetition time. In a static 2D NMR experiment, t/sub d/ usually must be the same order of the longest spin-lattice relaxation time (T 1 ) of nuclei. Quantitative measurements using a recycled-flow system indicate t/dub d/ can be reduced to a fraction of T 1 ; hence significant time savings can be achieved. Time-savings of between 2 and 25 can be anticipated for 2D spectroscopy under flow measurement conditions used in the present study. Other types of 2D NMR spectroscopy (autocorrelation and double quantum NMR) are discussed

  16. Parallel β-Sheet Structure of Alanine Tetrapeptide in the Solid State As Studied by Solid-State NMR Spectroscopy.

    Science.gov (United States)

    Asakura, Tetsuo; Horiguchi, Kumiko; Aoki, Akihiro; Tasei, Yugo; Naito, Akira

    2016-09-01

    The structural analysis of alanine oligopeptides is important for understanding the crystalline region in silks from spiders and wild silkworms and also the mechanism of cellular toxicity of human diseases arising from expansion in polyalanine sequences. The atomic-level structures of alanine tripeptide and tetrapeptide with antiparallel β-sheet structures (AP-Ala3 and AP-Ala4, respectively) together with alanine tripeptide with parallel β-sheet structures (P-Ala3) have been determined, but alanine tetrapeptide with a parallel β-sheet structure (P-Ala4) has not been reported yet. In this article, first, we established the preparation protocol of P-Ala4 from more stable AP-Ala4. Second, complete assignments of the (13)C, (15)N, and (1)H solid-state NMR spectra were performed with (13)C- and (15)N-labeled Ala4 samples using several solid-state NMR techniques. Then, the structural constraints were obtained, for example, the amide proton peaks of P-Ala4 in the (1)H double-quantum magic-angle spinning NMR spectrum were heavily overlapped and observed at about 7.4 ppm, which was a much higher field than that of 8.7-9.1 ppm observed for AP-Ala4, indicating that the intermolecular hydrogen-bond lengths across strands (N-H···O═C) were considerably longer for P-Ala4, that is, 2.21-2.34 Å, than those reported for AP-Ala4, that is, 1.8-1.9 Å. The structural model was proposed for P-Ala4 by NMR results and MD calculations.

  17. Magic Angle Spinning NMR Metabolomics

    Energy Technology Data Exchange (ETDEWEB)

    Zhi Hu, Jian

    2016-01-01

    Nuclear Magnetic Resonance (NMR) spectroscopy is a non-destructive, quantitative, reproducible, untargeted and unbiased method that requires no or minimal sample preparation, and is one of the leading analytical tools for metabonomics research [1-3]. The easy quantification and the no need of prior knowledge about compounds present in a sample associated with NMR are advantageous over other techniques [1,4]. 1H NMR is especially attractive because protons are present in virtually all metabolites and its NMR sensitivity is high, enabling the simultaneous identification and monitoring of a wide range of low molecular weight metabolites.

  18. NMR in clinical practice

    International Nuclear Information System (INIS)

    Smith, F.W.

    1987-01-01

    The development of NMR for clinical use has been complicated by a number of controversies, the largest of these being the question of what is the optimum field strength for proton imaging. Many workers believe that diagnostically useful images can only be produced at high field strength (i.e. 0.5 - 2.0 T), where in fact diagnostically useful images are made using field strengths of as low as 0.02 T. Because the method is more complex than X-ray CT, which relies on the measurement of only one parameter, tissue density, many new users have difficulty in selecting the correct imaging pulse sequence to provide the most useful image for diagnosis. NMR imaging pulse sequence may be selected to produce images of the proton density, T/sub 1/ or T/sub 2/ signals, or combinations of them. When this facility is used, images which are T/sub 1/ or T/sub 2/ weighted can be selected. Inversion-recovery sequences are more appropriate for imaging the abdomen where by selecting a short TR interval the signal from subcutaneous fat, which is the major cause of image artefact in abdominal imaging, is suppressed thereby improving image quality. The use of surface receiver coils, which are applied closely to the area of the body being examined is becoming more widespread and is of particular value when examining the orbits, facial structures, neck, breast, spine and limbs. The use of these coils together with a discussion of patient selection for NMR imaging, image interpretation and data storage follow

  19. Powder-XRD and (14) N magic angle-spinning solid-state NMR spectroscopy of some metal nitrides.

    Science.gov (United States)

    Kempgens, Pierre; Britton, Jonathan

    2016-05-01

    Some metal nitrides (TiN, ZrN, InN, GaN, Ca3 N2 , Mg3 N2 , and Ge3 N4 ) have been studied by powder X-ray diffraction (XRD) and (14) N magic angle-spinning (MAS) solid-state NMR spectroscopy. For Ca3 N2 , Mg3 N2 , and Ge3 N4 , no (14) N NMR signal was observed. Low speed (νr  = 2 kHz for TiN, ZrN, and GaN; νr  = 1 kHz for InN) and 'high speed' (νr  = 15 kHz for TiN; νr  = 5 kHz for ZrN; νr  = 10 kHz for InN and GaN) MAS NMR experiments were performed. For TiN, ZrN, InN, and GaN, powder-XRD was used to identify the phases present in each sample. The number of peaks observed for each sample in their (14) N MAS solid-state NMR spectrum matches perfectly well with the number of nitrogen-containing phases identified by powder-XRD. The (14) N MAS solid-state NMR spectra are symmetric and dominated by the quadrupolar interaction. The envelopes of the spinning sidebands manifold are Lorentzian, and it is concluded that there is a distribution of the quadrupolar coupling constants Qcc 's arising from structural defects in the compounds studied. Copyright © 2015 John Wiley & Sons, Ltd.

  20. A Hybrid Solid-State NMR and Electron Microscopy Structure-Determination Protocol for Engineering Advanced para-Crystalline Optical Materials

    NARCIS (Netherlands)

    Thomas, Brijith; Rombouts, Jeroen; Oostergetel, Gert T.; Gupta, Karthick B.S.S.; Buda, Francesco; Lammertsma, Koop; Orru, Romano; de Groot, Huub J.M.

    2017-01-01

    Hybrid magic-angle spinning (MAS) NMR spectroscopy and TEM were demonstrated for de novo structure determination of para-crystalline materials with a bioinspired fused naphthalene diimide (NDI)–salphen–phenazine prototype light-harvesting compound. Starting from chiral building blocks with C2

  1. High-resolution magic angle spinning (1)H NMR spectroscopy of metabolic changes in rabbit lens after treatment with dexamethasone combined with UVB exposure

    Czech Academy of Sciences Publication Activity Database

    Seather, O.; Risa, O.; Čejková, Jitka; Krane, J.; Midelfart, A.

    2004-01-01

    Roč. 242, - (2004), s. 1000-1007 ISSN 0721-832X R&D Projects: GA ČR GA304/03/0419 Institutional research plan: CEZ:AV0Z5008914 Keywords : HR-MAS 1H NMR Subject RIV: FF - HEENT, Dentistry Impact factor: 1.513, year: 2004

  2. Chemical structure changes in coals after low-temperature oxidation and demineralization by acid treatment as revealed by high resolution solid state 13C NMR

    International Nuclear Information System (INIS)

    Tekely, P.; Nicole, D.; Delpuech, J.-J.; Totino, E.; Muller, J.F.

    1987-01-01

    13 C CP/MAS NMR has been used for characterization of chemical structure changes in coals after low-temperature oxidation and prolonged demineralization by acid treatment. In both cases the changes take place mainly in the aliphatic part of coal molecules. 21 refs.; 3 figs.; 2 tabs

  3. Selective and extensive 13C labeling of a membrane protein for solid-state NMR investigations

    International Nuclear Information System (INIS)

    Hong, M.; Jakes, K.

    1999-01-01

    The selective and extensive 13C labeling of mostly hydrophobic amino acid residues in a 25 kDa membrane protein, the colicin Ia channel domain, is reported. The novel 13C labeling approach takes advantage of the amino acid biosynthetic pathways in bacteria and suppresses the synthesis of the amino acid products of the citric acid cycle. The selectivity and extensiveness of labeling significantly simplify the solid-state NMR spectra, reduce line broadening, and should permit the simultaneous measurement of multiple structural constraints. We show the assignment of most 13C resonances to specific amino acid types based on the characteristic chemical shifts, the 13C labeling pattern, and the amino acid composition of the protein. The assignment is partly confirmed by a 2D homonuclear double-quantum-filter experiment under magic-angle spinning. The high sensitivity and spectral resolution attained with this 13C-labeling protocol, which is termed TEASE for ten-amino acid selective and extensive labeling, are demonstrated

  4. Evaluation of thermoplastic starch/MMT nanocomposites by nuclear magnetic resonance (NMR)

    International Nuclear Information System (INIS)

    Schlemmer, D.; Rodrigues, Tiago C.A.F.; Resck, I.S.; Sales, M.J.A.

    2010-01-01

    Starch has been studied for replace petrochemical plastics for short shelf life. However, the starch films have limitations: sensitivity to moisture and poor mechanical strength. This can be improved by incorporating loads such as montmorillonite, forming nanocomposites. Nanocomposites were prepared with 1, 3, 5 and 10% of montmorillonite, using vegetable oils of Brazilian Cerrado as plasticizers. The NMR spectra of oils are similar, but the intensities of the signals varying with the proportion of fatty acids. The molar mass of the oils was also calculated by NMR. The spectrum of CP/MAS 13 C NMR for starch presented a duplet in 97 and 98 ppm, on the amorphous domains of C-1, indicating a crystal type A. The spectra of the nanocomposites are similar to those of starch and oils. No new peaks appear, suggesting that there are no strong chemical bonds between components. (author)

  5. E/Z MAS: An easy-to-use computerized materials control and accountability system

    International Nuclear Information System (INIS)

    Anderson, L.K.; Boor, M.G.; Hurford, J.M.; Landry, R.P.; Martinez, B.J.; Solem, A.M.; Whiteson, R.; Zardecki, A.

    1998-01-01

    Nuclear facilities that handle and process nuclear materials are required to track their nuclear holdings and to keep adequate records that manage and control the inventory of those holdings. The complexity of a system that does this job is directly proportional to the complexity of the facility's operations. This paper describes an approach to computerized materials protection, control, and accountability (MPC and A) that was introduced by Los Alamos National Laboratory (LANL) in the fall of 1997. This new system, E/Z MAS, is the latest addition to the LANL suite of computerized MPC and A tools, which also includes the CoreMAS system. E/Z MAS was initially designed to address the needs of those facilities that have small to modest MPC and A needs but has been expanded to provide full functionality for any facility. The system name, E/Z MAS, reflects the system's easy-to-use characteristics, which include ease of installation and ease of software maintenance. Both CoreMAS and E/Z MAS have been provided to facilities in the Former Soviet Union to assist them in implementing a computerized MPC and A system that meets their needs. In this paper the authors will address the functionality of CoreMAS and E/Z MAS, and an argument in favor of intranet-based material control and accountability will be advanced

  6. Evidence for Heterodimerization and Functional Interaction of the Angiotensin Type 2 Receptor and the Receptor MAS

    DEFF Research Database (Denmark)

    Leonhardt, Julia; Villela, Daniel C.; Teichmann, Anke

    2017-01-01

    The angiotensin type 2 receptor (AT2R) and the receptor MAS are receptors of the protective arm of the renin-angiotensin system. They mediate strikingly similar actions. Moreover, in various studies, AT2R antagonists blocked the effects of MAS agonists and vice versa. Such cross-inhibition may in...

  7. Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR.

    Science.gov (United States)

    Skotnicki, Marcin; Apperley, David C; Aguilar, Juan A; Milanowski, Bartłomiej; Pyda, Marek; Hodgkinson, Paul

    2016-01-04

    Valsartan (VAL) is an antihypertensive drug marketed in an amorphous form. Amorphous materials can have different physicochemical properties depending on preparation method, thermal history, etc., but the nature of such materials is difficult to study by diffraction techniques. This study characterizes two different amorphous forms of valsartan (AR and AM) using solid-state NMR (SSNMR) as a primary investigation tool, supported by solution-state NMR, FT-IR, TMDSC, and dissolution tests. The two forms are found to be clearly distinct, with a significantly higher level of structural arrangement in the AR form, as observed in (13)C, (15)N, and (1)H SSNMR. (13)C and (15)N NMR indicates that the fully amorphous material (AM) contains an approximately equal ratio of cis-trans conformers about the amide bond, whereas the AR form exists mainly as one conformer, with minor conformational "defects". (1)H ultrafast MAS NMR shows significant differences in the hydrogen bonding involving the tetrazole and acid hydrogens between the two materials, while (15)N NMR shows that both forms exist as a 1,2,3,4-tetrazole tautomer. NMR relaxation times show subtle differences in local and bulk molecular mobility, which can be connected with the glass transition, the stability of the glassy material, and its response to aging. Counterintuitively the fully amorphous material is found to have a significantly lower dissolution rate than the apparently more ordered AR material.

  8. Application of NMR Spectroscopy in the Analysis of Petroleum Derivatives and Products

    Directory of Open Access Journals (Sweden)

    Parlov Vuković, J.

    2012-11-01

    Full Text Available Complex chemical composition and physical properties of oil and fuel make their complete cha racterization very difficult. Components present in oil and oil products differ in structure, size, po larity and functionality. The presence and structure of specific hydrocarbons in final products depend on the processing procedure and type of the fuel. In order to predict or improve fuel pro perties it is necessary to determine its composition. Thus, new and more sophisticated analytical methods and procedures are constantly being developed. NMR spectroscopy plays a significant role in analysis and identification of complex hydrocarbon mixtures of petroleum and petroleum products. In this review, we describe the application of NMR spectroscopy for analyzing gasoline and diesel fuels. Hence, by using NMR spectroscopy it is possible to determine gasoline composition and presence of benzene and oxygenates, as well as some important physical characteristics of gasoli ne such as the research octane number. An application of different NMR techniques made it pos sible to characterize diesel fuels and middle oil distillates from various refineries. Data so obtained can be used in combination with statistical methods to predict fuel properties and to monitor pro- duction processes in the petroleum industry. NMR spectroscopy has proven useful in analysis of FAME which has recently been used as an ecologically acceptable alternative fuel. Furthermore, techniques such as CP/MAS for characterization of solid state oil-geochemical samples are inclu- ded. Also, possibilities of using NMR spectroscopy in the analysis of polymeric additives are di- scussed.

  9. Angiotensin-(1-7)/Mas axis modulates fear memory and extinction in mice.

    Science.gov (United States)

    Lazaroni, Thiago Luiz do Nascimento; Bastos, Cristiane Perácio; Moraes, Márcio Flávio Dutra; Santos, Robson Souza; Pereira, Grace Schenatto

    2016-01-01

    Inappropriate defense-alerting reaction to fear is a common feature of neuropsychiatric diseases. Therefore, impairments in brain circuits, as well as in molecular pathways underlying the neurovegetative adjustments to fear may play an essential role on developing neuropsychiatric disorders. Here we tested the hypothesis that interfering with angiotensin-(1-7) [Ang-(1-7)]/Mas receptor axis homeostasis, which appears to be essential to arterial pressure control, would affect fear memory and extinction. Mas knockout (MasKO) mice, in FVB/N background, showed normal cued fear memory and extinction, but increased freezing in response to context. Next, as FVB/N has poor performance in contextual fear memory, we tested MasKO in mixed 129xC57BL/6 background. MasKO mice behaved similarly to wild-type (WT), but memory extinction was slower in contextual fear conditioning to a weak protocol (1CS/US). In addition, delayed extinction in MasKO mice was even more pronounced after a stronger protocol (3CS/US). We showed previously that Angiotensin II receptor AT1 antagonist, losantan, rescued object recognition memory deficit in MasKO mice. Here, losartan was also effective. Memory extinction was accelerated in MasKO mice after treatment with losartan. In conclusion, we showed for the first time that Ang-(1-7)/Mas axis may modulate fear memory extinction. Furthermore, we suggest MasKO mice as an animal model to study post-traumatic stress disorder (PTSD). Copyright © 2015 Elsevier Inc. All rights reserved.

  10. NMR spectroscopy and drug development

    International Nuclear Information System (INIS)

    Craik, D.; Munro, S.

    1990-01-01

    The use of nuclear magnetic resonance (NMR) spectroscopy for structural and conformational studies on drug molecules, the three-dimensional investigation of proteins structure and their interactions with ligands are discussed. In-vivo NMR studies of the effects of drugs on metabolism in perfused organs and whole animals are also briefly presented. 5 refs., ills

  11. NMR in pulsed magnetic field

    KAUST Repository

    Abou-Hamad, Edy; Bontemps, P.; Rikken, Geert L J A

    2011-01-01

    Nuclear magnetic resonance (NMR) experiments in pulsed magnetic fields up to 30.4 T focused on 1H and 93Nb nuclei are reported. Here we discuss the advantage and limitation of pulsed field NMR and why this technique is able to become a promising research tool. © 2011 Elsevier Inc. All Rights Reserved.

  12. NMR imaging of osteoarticular pathology

    International Nuclear Information System (INIS)

    Frocrain, L.; Duvauferrier, R.; Gagey, N.

    1987-01-01

    NMR imaging is assuming an increasingly important role in the diagnosis of osteo-articular disorders. Semiological descriptions of the mean pathological disorders of the locomotor system are presented. Some investigation strategies are proposed to compare NMR imaging with other imaging techniques in various pathological states [fr

  13. Nuclear magnetic resonance (NMR) tomography

    International Nuclear Information System (INIS)

    Skalpe, I.O.

    1984-01-01

    A brief survey of the working principle of the NMR technique in diagnostical medicine is given. Its clinical usefulness for locating tumors, diagnosing various other diseases, such as some mental illnesses and multiple sclerosis, and its possibilities for studying biochemical processes in vivo are mentioned. The price of NMR image scanners and the problems of the strong magnetic field around the machines are mentioned

  14. NMR imaging studies of coal

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Z.R.; Zhang, P.Z.; Ding, G.L.; Li, L.Y.; Ye, C.H. [University of Science and Technology, Beijing (China). Dept. of Chemistry

    1996-06-01

    The permeation transportation and swelling behavior of solvents into coal are investigated by NMR imaging using pyridine-d{sub 5} and acetone-d{sub 6}. Images of coal swollen with deuterated solvents illuminate proton distributions of mobile phases within the coal macromolecular networks. More information about the chemical and physical structure of coal can be obtained using NMR imaging techniques.

  15. NMR in pulsed magnetic field

    KAUST Repository

    Abou-Hamad, Edy

    2011-09-01

    Nuclear magnetic resonance (NMR) experiments in pulsed magnetic fields up to 30.4 T focused on 1H and 93Nb nuclei are reported. Here we discuss the advantage and limitation of pulsed field NMR and why this technique is able to become a promising research tool. © 2011 Elsevier Inc. All Rights Reserved.

  16. Structural Biology: Practical NMR Applications

    CERN Document Server

    Teng, Quincy

    2005-01-01

    This textbook begins with an overview of NMR development and applications in biological systems. It describes recent developments in instrument hardware and methodology. Chapters highlight the scope and limitation of NMR methods. While detailed math and quantum mechanics dealing with NMR theory have been addressed in several well-known NMR volumes, chapter two of this volume illustrates the fundamental principles and concepts of NMR spectroscopy in a more descriptive manner. Topics such as instrument setup, data acquisition, and data processing using a variety of offline software are discussed. Chapters further discuss several routine stategies for preparing samples, especially for macromolecules and complexes. The target market for such a volume includes researchers in the field of biochemistry, chemistry, structural biology and biophysics.

  17. Fundamentals of Protein NMR Spectroscopy

    CERN Document Server

    Rule, Gordon S

    2006-01-01

    NMR spectroscopy has proven to be a powerful technique to study the structure and dynamics of biological macromolecules. Fundamentals of Protein NMR Spectroscopy is a comprehensive textbook that guides the reader from a basic understanding of the phenomenological properties of magnetic resonance to the application and interpretation of modern multi-dimensional NMR experiments on 15N/13C-labeled proteins. Beginning with elementary quantum mechanics, a set of practical rules is presented and used to describe many commonly employed multi-dimensional, multi-nuclear NMR pulse sequences. A modular analysis of NMR pulse sequence building blocks also provides a basis for understanding and developing novel pulse programs. This text not only covers topics from chemical shift assignment to protein structure refinement, as well as the analysis of protein dynamics and chemical kinetics, but also provides a practical guide to many aspects of modern spectrometer hardware, sample preparation, experimental set-up, and data pr...

  18. Solid-state 27Al and 29Si NMR characterization of hydrates formed in calcium aluminate-silica fume mixtures

    International Nuclear Information System (INIS)

    Pena, P.; Rivas Mercury, J.M.; Aza, A.H. de; Turrillas, X.; Sobrados, I.; Sanz, J.

    2008-01-01

    Partially deuterated Ca 3 Al 2 (SiO 4 ) y (OH) 12-4y -Al(OH) 3 mixtures, prepared by hydration of Ca 3 Al 2 O 6 (C 3 A), Ca 12 Al 14 O 33 (C 12 A 7 ) and CaAl 2 O 4 (CA) phases in the presence of silica fume, have been characterized by 29 Si and 27 Al magic-angle spinning-nuclear magnetic resonance (MAS-NMR) spectroscopies. NMR spectroscopy was used to characterize anhydrous and fully hydrated samples. In hydrated compounds, Ca 3 Al 2 (OH) 12 and Al(OH) 3 phases were detected. From the quantitative analysis of 27 Al NMR signals, the Al(OH) 3 /Ca 3 Al 2 (OH) 12 ratio was deduced. The incorporation of Si into the katoite structure, Ca 3 Al 2 (SiO 4 ) 3-x (OH) 4x , was followed by 27 Al and 29 Si NMR spectroscopies. Si/OH ratios were determined from the quantitative analysis of 27 Al MAS-NMR components associated with Al(OH) 6 and Al(OSi)(OH) 5 environments. The 29 Si NMR spectroscopy was also used to quantify the unreacted silica and amorphous calcium aluminosilicate hydrates formed, C-S-H and C-A-S-H for short. From 29 Si NMR spectra, the amount of Si incorporated into different phases was estimated. Si and Al concentrations, deduced by NMR, transmission electron microscopy, energy dispersive spectrometry, and Rietveld analysis of both X-ray and neutron data, indicate that only a part of available Si is incorporated in katoite structures. - Graphical abstract: Transmission electron micrograph of CaAl 2 O 4 -microsilica mixture hydrated at 90 deg. C for 31 days showing a cubic Ca 3 Al 2.0±0.2 (SiO 4 ) 0.9±0.2 (OH) 1.8 crystal surrounded by unreacted amorphous silica spheres

  19. High-resolution 1H NMR spectroscopy of fish muscle, eggs and small whole fish via Hadamard-encoded intermolecular multiple-quantum coherence.

    Directory of Open Access Journals (Sweden)

    Honghao Cai

    Full Text Available BACKGROUND AND PURPOSE: Nuclear magnetic resonance (NMR spectroscopy has become an important technique for tissue studies. Since tissues are in semisolid-state, their high-resolution (HR spectra cannot be obtained by conventional NMR spectroscopy. Because of this restriction, extraction and high-resolution magic angle spinning (HR MAS are widely applied for HR NMR spectra of tissues. However, both of the methods are subject to limitations. In this study, the feasibility of HR (1H NMR spectroscopy based on intermolecular multiple-quantum coherence (iMQC technique is explored using fish muscle, fish eggs, and a whole fish as examples. MATERIALS AND METHODS: Intact salmon muscle tissues, intact eggs from shishamo smelt and a whole fish (Siamese algae eater are studied by using conventional 1D one-pulse sequence, Hadamard-encoded iMQC sequence, and HR MAS. RESULTS: When we use the conventional 1D one-pulse sequence, hardly any useful spectral information can be obtained due to the severe field inhomogeneity. By contrast, HR NMR spectra can be obtained in a short period of time by using the Hadamard-encoded iMQC method without shimming. Most signals from fatty acids and small metabolites can be observed. Compared to HR MAS, the iMQC method is non-invasive, but the resolution and the sensitivity of resulting spectra are not as high as those of HR MAS spectra. CONCLUSION: Due to the immunity to field inhomogeneity, the iMQC technique can be a proper supplement to HR MAS, and it provides an alternative for the investigation in cases with field distortions and with samples unsuitable for spinning. The acquisition time of the proposed method is greatly reduced by introduction of the Hadamard-encoded technique, in comparison with that of conventional iMQC method.

  20. Dispersion of Silicate in Tricalcium Phosphate Elucidated by Solid-State NMR

    Energy Technology Data Exchange (ETDEWEB)

    Rewal, A.; Wei, X.; Akinc, M.; Schmidt-Rohr, K.

    2008-03-12

    The dispersion of silicate in tricalcium phosphate, a resorbable bioceramics for bone replacement, has been investigated by various solid-state nuclear magnetic resonance (NMR) methods. In samples prepared with 5 and 10 mol% of both {sup 29}SiO{sub 2} and ZnO, three types of silicate have been detected: (i) SiO{sub 4}{sup 4-} (Q{sub 0} sites) with long longitudinal (T{sub 1,Si}) relaxation times ({approx} 10,000 s), which substitute for {approx}1% of PO{sub 4}{sup 3-}; (ii) silicate nanoinclusions containing Q{sub 2}, Q{sub 1}, and Q{sub 0} sites with T{sub 1,Si} 100 s, which account for most of the silicon; and (iii) crystalline Q{sub 4} (SiO{sub 2}) with long T{sub 1,Si}. Sensitivity was enhanced >100-fold by {sup 29}Si enrichment and refocused detection. The inclusions in both samples have a diameter of {approx}8 nm, as proved by {sup 29}Si{l_brace}{sup 31}P{r_brace} REDOR dephasing on a 30-ms time scale, which was simulated using a multispin approach specifically suited for nanoparticles. {sup 29}Si CODEX NMR with 30-s {sup 29}Si spin diffusion confirms that an inclusion contains >10 Si (consistent with the REDOR result of >100 Si per inclusion). Overlapping signals of silicate Q{sub 2}, Q{sub 1}, and Q{sub 0} sites were spectrally edited based on their J-couplings, using double-quantum filtering. The large inhomogeneous broadening of the Q{sub 2}, Q{sub 1}, and Q{sub 0} {sup 29}Si subspectra indicates that the nanoinclusions are amorphous.

  1. Strongly capacitively coupled double quantum dots in GaAs-AlGaAs heterostructures. Preparation and electrical transport; Kapazitativ stark gekoppelte Doppelquantenpunkte in GaAs-AlGaAs-Heterostrukturen. Herstellung und elektrischer Transport

    Energy Technology Data Exchange (ETDEWEB)

    Huebel, A.

    2007-11-22

    In this work, a double quantum dot system is studied whose two dots are electrically insulated from one another and contacted independently with two leads. The geometry is optimized to maximize the capacitive interaction between the dots. The samples are characterized by electrical transport measurements in a dilution refrigerator. It is then studied at different tunnel couplings how the capacitive interaction influences the electrical transport in equilibrium. Under certain conditions correlated tunnel processes can be observed. A simple model is derived that serves to understand these processes. The double quantum dot system is defined in lateral arrangement by reactive ion etching of a two-dimensional electron system located only 50 nm below the surface of a GaAs-AlGaAs heterostructure. The samples are characterized in a dilution refrigerator at 25 mK near the common pinch-off point of all four tunnel barriers. A measurement of the differential equilibrium conductances of both quantum dots as a function of two gate voltages yields a honeycomb-like charge stability diagram. The most important sample characteristic is the ratio between the interaction capacitance and the total capacitance of a single quantum dot. For the optimized sample, this ratio turns out to be larger than one third near the common pinch-off point, with a single-dot charging energy of up to 800 {mu}eV. At more positive gate voltages, the capacitances between the quantum dots and their leads increase more and more, thereby diminishing the charging energy. It is shown for the optimized sample that all capacitance coefficients except the dot-lead capacitances are constant to within considerable accuracy over several Coulomb blockade oscillations. In order to measure correlated electrical transport in equilibrium, special parameter regions are examined in which the charges of both quantum dots cannot fluctuate independently of each other. An analytical formula is derived that describes the

  2. Crystal structure and tautomerism of Pigment Yellow 138 determined by X-ray powder diffraction and solid-state NMR

    DEFF Research Database (Denmark)

    Gumbert, Silke D.; Körbitzer, Meike; Alig, Edith

    2016-01-01

    The crystal structure of C.I. Pigment Yellow 138 was determined from X-ray powder diffraction data using real-space methods with subsequent Rietveld refinements. The tautomeric state was investigated by solid-state 1D and 2D multinuclear NMR experiments. In the crystals, the compound exhibits...... the NH-tautomer with a hydrogen atom situated at the nitrogen of the quinoline moiety. Direct evidence of the presence of the NH-tautomer is provided by 1H–14N HMQC solid-state NMR at very fast MAS. Solid-state dispersion-corrected density functional theory calculations with BLYP-D3 confirm...

  3. Hydronephrosis alters cardiac ACE2 and Mas receptor expression in mice.

    Science.gov (United States)

    Zhang, Yanling; Ma, Lulu; Wu, Junyan; Chen, Tingting

    2015-06-01

    Hydronephrosis is characterized by substantial loss of tubules and affects renin secretion in the kidney. However, whether alterations of angiotensin-converting enzyme (ACE), ACE2 and Mas receptor in the heart are observed in hydronephrosis is unknown. Thus, we assessed these components in hydronephrotic mice treated with AT1 receptor blockade and ACE inhibitor. Hydronephrosis was induced by left ureteral ligation in Balb/C mice except sham-operated animals. The levels of cardiac ACE, ACE2 and Mas receptor were measured after treatment of losartan or enalapril. Hydronephrosis led to an increase of ACE level and a decrease of ACE2 and Mas receptor in the heart. Losartan decreased cardiac ACE level, but ACE2 and Mas receptor levels significantly increased in hydronephrotic mice (p Hydronephrosis increased cardiac ACE and suppressed ACE2 and Mas receptor levels. AT1 blockade caused sustained activation of cardiac ACE2 and Mas receptor, but ACE inhibitor had the limitation of such activation of Mas receptor in hydronephrotic animals. © The Author(s) 2015.

  4. Two dimensional solid state NMR

    International Nuclear Information System (INIS)

    Kentgens, A.P.M.

    1987-01-01

    This thesis illustrates, by discussing some existing and newly developed 2D solid state experiments, that two-dimensional NMR of solids is a useful and important extension of NMR techniques. Chapter 1 gives an overview of spin interactions and averaging techniques important in solid state NMR. As 2D NMR is already an established technique in solutions, only the basics of two dimensional NMR are presented in chapter 2, with an emphasis on the aspects important for solid spectra. The following chapters discuss the theoretical background and applications of specific 2D solid state experiments. An application of 2D-J resolved NMR, analogous to J-resolved spectroscopy in solutions, to natural rubber is given in chapter 3. In chapter 4 the anisotropic chemical shift is mapped out against the heteronuclear dipolar interaction to obtain information about the orientation of the shielding tensor in poly-(oxymethylene). Chapter 5 concentrates on the study of super-slow molecular motions in polymers using a variant of the 2D exchange experiment developed by us. Finally chapter 6 discusses a new experiment, 2D nutation NMR, which makes it possible to study the quadrupole interaction of half-integer spins. 230 refs.; 48 figs.; 8 tabs

  5. nmr spectroscopic study and dft calculations of giao nmr shieldings

    African Journals Online (AJOL)

    Preferred Customer

    3Department of Physics, Arts and Science Faculty, Dumlupinar University, Kütahya, ... 1H, 13C NMR chemical shifts and 1JCH coupling constants of .... then estimated using the corresponding TMS shieldings calculated in advance at the same.

  6. NMR-based milk metabolomics

    DEFF Research Database (Denmark)

    Sundekilde, Ulrik; Larsen, Lotte Bach; Bertram, Hanne Christine S.

    2013-01-01

    and processing capabilities of bovine milk is closely associated to milk composition. Metabolomics is ideal in the study of the low-molecular-weight compounds in milk, and this review focuses on the recent nuclear magnetic resonance (NMR)-based metabolomics trends in milk research, including applications linking...... compounds. Furthermore, metabolomics applications elucidating how the differential regulated genes affects milk composition are also reported. This review will highlight the recent advances in NMR-based metabolomics on milk, as well as give a brief summary of when NMR spectroscopy can be useful for gaining...

  7. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A; McCarthy, M J

    1995-01-01

    Over recent years, no other technique has grown to such importance as that of NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a means for the specialist and non-specialist alike to become familiar with new applications of the technique in all branches of chemistry, including biochemistry, and pharmaceutics. This volume focuses on theoretical aspects of NMR nuclear shielding and on applications of

  8. Interaction study of polyisobutylene with paraffins by NMR using the evaluation of spin-lattice relaxation times for hydrogen nuclei

    International Nuclear Information System (INIS)

    Marques, Rosana G.G.; Tavares, Maria I.B.

    2001-01-01

    The evaluation of spin-lattice relaxation times of 1 H for polyisobutylene/paraffin systems, were obtained using the classic inversion recovery technique, and also through Cross Polarization Magic Angle Spinning (CP/MAS) techniques varying the contact time and also by the delayed contact time pulse sequence. NMR results showed that the polyisobutylene/paraffin systems in which high molecular weight paraffins were used, is heterogeneous. However, for paraffins with low molecular weight, the system presents good homogeneity. (author)

  9. Linear and nonlinear optical absorption coefficients in GaAs/Ga{sub 1-x}Al{sub x}As concentric double quantum rings: Effects of hydrostatic pressure and aluminum concentration

    Energy Technology Data Exchange (ETDEWEB)

    Baghramyan, H.M. [Department of Solid State Physics, Yerevan State University, Al. Manookian 1, 0025 Yerevan (Armenia); Barseghyan, M.G., E-mail: mbarsegh@ysu.am [Department of Solid State Physics, Yerevan State University, Al. Manookian 1, 0025 Yerevan (Armenia); Kirakosyan, A.A. [Department of Solid State Physics, Yerevan State University, Al. Manookian 1, 0025 Yerevan (Armenia); Restrepo, R.L. [Escuela de Ingenieria de Antioquia, AA 7516 Medellin (Colombia); Duque, C.A. [Instituto de Fisica, Universidad de Antioquia, AA 1226 Medellin (Colombia)

    2013-02-15

    The linear and nonlinear intra-band optical absorption coefficients in GaAs/Ga{sub 1-x}Al{sub x}As two-dimensional concentric double quantum rings are investigated. Taking into account the combined effects of hydrostatic pressure and aluminum concentration the energies of the ground (n=1,l=0) and the first excited state (n=2,l=1) have been found using the effective mass approximation and the transfer matrix formalism. The energies of these states and the corresponding threshold energy of the intra-band optical transitions are examined as a function of hydrostatic pressure and aluminum concentration for different sizes of the structure. We also investigated the dependencies of the linear, nonlinear, and total optical absorption coefficients as functions of the incident photon energy for different values of hydrostatic pressure, aluminum concentration, sizes of the structure, and incident optical intensity. Its is found that the effects of the hydrostatic pressure and the aluminum concentration lead to a shifting of the resonant peaks of the intra-band optical spectrum. - Highlights: Black-Right-Pointing-Pointer Linear and nonlinear intra-band absorption in quantum rings. Black-Right-Pointing-Pointer Threshold energy strongly depends on the hydrostatic pressure. Black-Right-Pointing-Pointer Threshold energy strongly depends on the stoichiometry and sizes of structure. Black-Right-Pointing-Pointer Optical absorption is affected by the incident optical intensity.

  10. Smoke, Clouds and Radiation Brazil NASA ER-2 Moderate Resolution Imaging Spectrometer (MODIS) Airborne Simulator (MAS) Data

    Data.gov (United States)

    National Aeronautics and Space Administration — SCARB_ER2_MAS data are Smoke, Clouds and Radiation Brazil (SCARB) NASA ER2 Moderate Resolution Imaging Spectrometer (MODIS) Airborne Simulator (MAS)...

  11. 48 CFR 538.270 - Evaluation of multiple award schedule (MAS) offers.

    Science.gov (United States)

    2010-10-01

    ... SERVICES ADMINISTRATION SPECIAL CATEGORIES OF CONTRACTING FEDERAL SUPPLY SCHEDULE CONTRACTING Establishing and Administering Federal Supply Schedules 538.270 Evaluation of multiple award schedule (MAS) offers... determining the Government's price negotiation objectives, consider the following factors: (1) Aggregate...

  12. β-NMR sample optimization

    CERN Document Server

    Zakoucka, Eva

    2013-01-01

    During my summer student programme I was working on sample optimization for a new β-NMR project at the ISOLDE facility. The β-NMR technique is well-established in solid-state physics and just recently it is being introduced for applications in biochemistry and life sciences. The β-NMR collaboration will be applying for beam time to the INTC committee in September for three nuclei: Cu, Zn and Mg. Sample optimization for Mg was already performed last year during the summer student programme. Therefore sample optimization for Cu and Zn had to be completed as well for the project proposal. My part in the project was to perform thorough literature research on techniques studying Cu and Zn complexes in native conditions, search for relevant binding candidates for Cu and Zn applicable for ß-NMR and eventually evaluate selected binding candidates using UV-VIS spectrometry.

  13. NMR Studies of Polymer Nanocomposites

    National Research Council Canada - National Science Library

    Greenbaum, Steve

    2001-01-01

    .... The primary tool is pulsed field gradient NMR. A static field gradient method was developed which makes possible variable pressure diffusion measurement, and the application to the important fuel cell membrane NAFION constitute the first results...

  14. Integrative NMR for biomolecular research

    International Nuclear Information System (INIS)

    Lee, Woonghee; Cornilescu, Gabriel; Dashti, Hesam; Eghbalnia, Hamid R.; Tonelli, Marco; Westler, William M.; Butcher, Samuel E.; Henzler-Wildman, Katherine A.; Markley, John L.

    2016-01-01

    NMR spectroscopy is a powerful technique for determining structural and functional features of biomolecules in physiological solution as well as for observing their intermolecular interactions in real-time. However, complex steps associated with its practice have made the approach daunting for non-specialists. We introduce an NMR platform that makes biomolecular NMR spectroscopy much more accessible by integrating tools, databases, web services, and video tutorials that can be launched by simple installation of NMRFAM software packages or using a cross-platform virtual machine that can be run on any standard laptop or desktop computer. The software package can be downloaded freely from the NMRFAM software download page ( http://pine.nmrfam.wisc.edu/download-packages.html http://pine.nmrfam.wisc.edu/download_packages.html ), and detailed instructions are available from the Integrative NMR Video Tutorial page ( http://pine.nmrfam.wisc.edu/integrative.html http://pine.nmrfam.wisc.edu/integrative.html ).

  15. Integrative NMR for biomolecular research

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Woonghee, E-mail: whlee@nmrfam.wisc.edu; Cornilescu, Gabriel; Dashti, Hesam; Eghbalnia, Hamid R.; Tonelli, Marco; Westler, William M.; Butcher, Samuel E.; Henzler-Wildman, Katherine A.; Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison and Biochemistry Department (United States)

    2016-04-15

    NMR spectroscopy is a powerful technique for determining structural and functional features of biomolecules in physiological solution as well as for observing their intermolecular interactions in real-time. However, complex steps associated with its practice have made the approach daunting for non-specialists. We introduce an NMR platform that makes biomolecular NMR spectroscopy much more accessible by integrating tools, databases, web services, and video tutorials that can be launched by simple installation of NMRFAM software packages or using a cross-platform virtual machine that can be run on any standard laptop or desktop computer. The software package can be downloaded freely from the NMRFAM software download page ( http://pine.nmrfam.wisc.edu/download-packages.html http://pine.nmrfam.wisc.edu/download{sub p}ackages.html ), and detailed instructions are available from the Integrative NMR Video Tutorial page ( http://pine.nmrfam.wisc.edu/integrative.html http://pine.nmrfam.wisc.edu/integrative.html ).

  16. Interpretations of NMR images

    International Nuclear Information System (INIS)

    Shi, J.Z.; McFarland, W.D.; Chen, S.S.; Sadhu, V.K.

    1986-01-01

    Two color display schemes are generally considered in medical images: pseudo-color and color composite. Psuedo-color technique maps the intensity means of a single monochrome image into a three dimensional color space, the gray level is thus replaced by the assigned color. Such a psuedo-color assignment is somewhat arbitrary but may be advantageous if the monochrome image is composed of simple intensity patterns. A good example of psuedo-color application is in nuclear medicine: The change of gray levels can be simply determined and the isocounts from two regions with different surroundings can be readily recognized. However, the use of psuedo-color in CT or MR imaging is controversial because it does not give additional information and may exaggerate insignificant gray scale differences. The color composite technique maps three parametric image data into a three dimensional color space, and thus three monochrome images are merged to form a single color image. The color composite technique increases the number of ways information can be displayed and provides both quantitative and qualitative data about the object or event represented. This paper describes the application of color composite in NMR images

  17. Microfabricated inserts for magic angle coil spinning (MACS wireless NMR spectroscopy.

    Directory of Open Access Journals (Sweden)

    Vlad Badilita

    Full Text Available This article describes the development and testing of the first automatically microfabricated probes to be used in conjunction with the magic angle coil spinning (MACS NMR technique. NMR spectroscopy is a versatile technique for a large range of applications, but its intrinsically low sensitivity poses significant difficulties in analyzing mass- and volume-limited samples. The combination of microfabrication technology and MACS addresses several well-known NMR issues in a concerted manner for the first time: (i reproducible wafer-scale fabrication of the first-in-kind on-chip LC microresonator for inductive coupling of the NMR signal and reliable exploitation of MACS capabilities; (ii improving the sensitivity and the spectral resolution by simultaneous spinning the detection microcoil together with the sample at the "magic angle" of 54.74° with respect to the direction of the magnetic field (magic angle spinning - MAS, accompanied by the wireless signal transmission between the microcoil and the primary circuit of the NMR spectrometer; (iii given the high spinning rates (tens of kHz involved in the MAS methodology, the microfabricated inserts exhibit a clear kinematic advantage over their previously demonstrated counterparts due to the inherent capability to produce small radius cylindrical geometries, thus tremendously reducing the mechanical stress and tearing forces on the sample. In order to demonstrate the versatility of the microfabrication technology, we have designed MACS probes for various Larmor frequencies (194, 500 and 700 MHz testing several samples such as water, Drosophila pupae, adamantane solid and LiCl at different magic angle spinning speeds.

  18. Dynamic Nuclear Polarization enhanced NMR at 187 GHz/284 MHz using an Extended Interaction Klystron amplifier.

    Science.gov (United States)

    Kemp, Thomas F; Dannatt, Hugh R W; Barrow, Nathan S; Watts, Anthony; Brown, Steven P; Newton, Mark E; Dupree, Ray

    2016-04-01

    A Dynamic Nuclear Polarisation (DNP) enhanced solid-state Magic Angle Spinning (MAS) NMR spectrometer which uses a 187 GHz (corresponding to (1)H NMR frequency of 284 MHz) Extended Interaction Klystron (EIK) amplifier as the microwave source is briefly described. Its performance is demonstrated for a biomolecule (bacteriorhodopsin), a pharmaceutical, and surface functionalised silica. The EIK is very compact and easily incorporated into an existing spectrometer. The bandwidth of the amplifier is sufficient that it obviates the need for a sweepable magnetic field, once set, for all commonly used radicals. The variable power (CW or pulsed) output from the EIK is transmitted to the DNP-NMR probe using a quasi-optic system with a high power isolator and a corrugated waveguide which feeds the microwaves into the DNP-NMR probe. Curved mirrors inside the probe project the microwaves down the axis of the MAS rotor, giving a very efficient system such that maximum DNP enhancement is achieved with less than 3 W output from the microwave source. The DNP-NMR probe operates with a sample temperature down to 90K whilst spinning at 8 kHz. Significant enhancements, in excess of 100 for bacteriorhodopsin in purple membrane (bR in PM), are shown along with spectra which are enhanced by ≈25 with respect to room temperature, for both the pharmaceutical furosemide and surface functionalised silica. These enhancements allow hitherto prohibitively time consuming experiments to be undertaken. The power at which the DNP enhancement in bR in PM saturates does not change significantly between 90K and 170 K even though the enhancement drops by a factor of ≈11. As the DNP build up time decreases by a factor 3 over this temperature range, the reduction in T1n is presumably a significant contribution to the drop in enhancement. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

  19. MAS Integration and Controllership Effectiveness: Evidence of a Preparer-User Perception Gap

    OpenAIRE

    Weißenberger, Barbara E.; Angelkort, Hendrik; Holthoff, Gero

    2012-01-01

    Recent evidence suggests that managers establish a positive link between management accounting system (MAS) integration and controllership effectiveness, which is fully mediated by the perceived consistency of financial language. Our paper extends this research by analyzing whether controllers have similar perceptions on MAS design. Testing a series of multi-group structural equation models, we find evidence for a preparer-user perception gap with respect to the mediating impact of a consiste...

  20. NMR characterization of thin films

    Science.gov (United States)

    Gerald II, Rex E.; Klingler, Robert J.; Rathke, Jerome W.; Diaz, Rocio; Vukovic, Lela

    2010-06-15

    A method, apparatus, and system for characterizing thin film materials. The method, apparatus, and system includes a container for receiving a starting material, applying a gravitational force, a magnetic force, and an electric force or combinations thereof to at least the starting material, forming a thin film material, sensing an NMR signal from the thin film material and analyzing the NMR signal to characterize the thin film of material.

  1. NMR imaging of cerebral infarction

    International Nuclear Information System (INIS)

    Takusagawa, Yoshihiko; Yamaoka, Naoki; Doi, Kazuaki; Okada, Keisei

    1987-01-01

    One hundred and five patients with cerebral infarction were studied by nuclear magnetic resonance (NMR) CT (resistive type of magnet with strength of 0.1 tesla) and X-ray CT. Pulse sequences used saturation recovery (Tr = 600 mSec), Inversion recovery (Tr = 500 mSec, Td = 300 mSec) and spin echo (Tr = 1500 mSec, Te = 40, 80, 120, 160 mSec). Fifteen cases were examined by NMR-CT within 24 hours from onset. Proton NMR imaging could not detect cerebral ischemia as early as 2 hours after onset, but except could detect the lesions in Se image the area of cerebral infarct 3 hours after onset. After 5 hours from onset image changes in SE were evident and corresponded to the area of cerebral infarct, but image changes in IR could not fully delineate the infarcted area. NMR images of 41 year-old woman with cerebral embolism by MCA trunck occlusion associated with mitral stenosis were presented, and NMR-CT was examined 10 hours, 9th and 43th days after episode of MCA occlusion. Sixty patents (64 times) with lacunar infarction were studied by NMR-CT and X-ray CT. The inversion recovery images were used mainly for detection of lesions and comparison with X-ray CT. In 160 lesions which were detected by NMR-CT or X-ray CT, could 156 lesions be detected by NMR-CT and 78 lesions by X-ray CT. Inversion recovery images were more useful for detection of lacunes than X-ray CT. Calculated T1 and T2 values prolonged with time course from onset. (author)

  2. Optical pumping and xenon NMR

    International Nuclear Information System (INIS)

    Raftery, M.D.

    1991-11-01

    Nuclear Magnetic Resonance (NMR) spectroscopy of xenon has become an important tool for investigating a wide variety of materials, especially those with high surface area. The sensitivity of its chemical shift to environment, and its chemical inertness and adsorption properties make xenon a particularly useful NMR probe. This work discusses the application of optical pumping to enhance the sensitivity of xenon NMR experiments, thereby allowing them to be used in the study of systems with lower surface area. A novel method of optically-pumping 129 Xe in low magnetic field below an NMR spectrometer and subsequent transfer of the gas to high magnetic field is described. NMR studies of the highly polarized gas adsorbed onto powdered samples with low to moderate surface areas are now possible. For instance, NMR studies of optically-pumped xenon adsorbed onto polyacrylic acid show that xenon has a large interaction with the surface. By modeling the low temperature data in terms of a sticking probability and the gas phase xenon-xenon interaction, the diffusion coefficient for xenon at the surface of the polymer is determined. The sensitivity enhancement afforded by optical pumping also allows the NMR observation of xenon thin films frozen onto the inner surfaces of different sample cells. The geometry of the thin films results in interesting line shapes that are due to the bulk magnetic susceptibility of xenon. Experiments are also described that combine optical pumping with optical detection for high sensitivity in low magnetic field to observe the quadrupoler evolution of 131 Xe spins at the surface of the pumping cells. In cells with macroscopic asymmetry, a residual quadrupolar interaction causes a splitting in the 131 Xe NMR frequencies in bare Pyrex glass cells and cells with added hydrogen

  3. NMR characterization of thin films

    Science.gov (United States)

    Gerald, II, Rex E.; Klingler, Robert J.; Rathke, Jerome W.; Diaz, Rocio; Vukovic, Lela

    2008-11-25

    A method, apparatus, and system for characterizing thin film materials. The method, apparatus, and system includes a container for receiving a starting material, applying a gravitational force, a magnetic force, and an electric force or combinations thereof to at least the starting material, forming a thin film material, sensing an NMR signal from the thin film material and analyzing the NMR signal to characterize the thin film of material.

  4. Perturbation of nuclear spin polarizations in solid state NMR of nitroxide-doped samples by magic-angle spinning without microwaves

    International Nuclear Information System (INIS)

    Thurber, Kent R.; Tycko, Robert

    2014-01-01

    We report solid state 13 C and 1 H nuclear magnetic resonance (NMR) experiments with magic-angle spinning (MAS) on frozen solutions containing nitroxide-based paramagnetic dopants that indicate significant perturbations of nuclear spin polarizations without microwave irradiation. At temperatures near 25 K, 1 H and cross-polarized 13 C NMR signals from 15 N, 13 C-labeled L-alanine in trinitroxide-doped glycerol/water are reduced by factors as large as six compared to signals from samples without nitroxide doping. Without MAS or at temperatures near 100 K, differences between signals with and without nitroxide doping are much smaller. We attribute most of the reduction of NMR signals under MAS near 25 K to nuclear spin depolarization through the cross-effect dynamic nuclear polarization mechanism, in which three-spin flips drive nuclear polarizations toward equilibrium with spin polarization differences between electron pairs. When T 1e is sufficiently long relative to the MAS rotation period, the distribution of electron spin polarization across the nitroxide electron paramagnetic resonance lineshape can be very different from the corresponding distribution in a static sample at thermal equilibrium, leading to the observed effects. We describe three-spin and 3000-spin calculations that qualitatively reproduce the experimental observations

  5. Perturbation of nuclear spin polarizations in solid state NMR of nitroxide-doped samples by magic-angle spinning without microwaves.

    Science.gov (United States)

    Thurber, Kent R; Tycko, Robert

    2014-05-14

    We report solid state (13)C and (1)H nuclear magnetic resonance (NMR) experiments with magic-angle spinning (MAS) on frozen solutions containing nitroxide-based paramagnetic dopants that indicate significant perturbations of nuclear spin polarizations without microwave irradiation. At temperatures near 25 K, (1)H and cross-polarized (13)C NMR signals from (15)N,(13)C-labeled L-alanine in trinitroxide-doped glycerol/water are reduced by factors as large as six compared to signals from samples without nitroxide doping. Without MAS or at temperatures near 100 K, differences between signals with and without nitroxide doping are much smaller. We attribute most of the reduction of NMR signals under MAS near 25 K to nuclear spin depolarization through the cross-effect dynamic nuclear polarization mechanism, in which three-spin flips drive nuclear polarizations toward equilibrium with spin polarization differences between electron pairs. When T1e is sufficiently long relative to the MAS rotation period, the distribution of electron spin polarization across the nitroxide electron paramagnetic resonance lineshape can be very different from the corresponding distribution in a static sample at thermal equilibrium, leading to the observed effects. We describe three-spin and 3000-spin calculations that qualitatively reproduce the experimental observations.

  6. Perturbation of nuclear spin polarizations in solid state NMR of nitroxide-doped samples by magic-angle spinning without microwaves

    Energy Technology Data Exchange (ETDEWEB)

    Thurber, Kent R., E-mail: thurberk@niddk.nih.gov; Tycko, Robert [Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892-0520 (United States)

    2014-05-14

    We report solid state {sup 13}C and {sup 1}H nuclear magnetic resonance (NMR) experiments with magic-angle spinning (MAS) on frozen solutions containing nitroxide-based paramagnetic dopants that indicate significant perturbations of nuclear spin polarizations without microwave irradiation. At temperatures near 25 K, {sup 1}H and cross-polarized {sup 13}C NMR signals from {sup 15}N,{sup 13}C-labeled L-alanine in trinitroxide-doped glycerol/water are reduced by factors as large as six compared to signals from samples without nitroxide doping. Without MAS or at temperatures near 100 K, differences between signals with and without nitroxide doping are much smaller. We attribute most of the reduction of NMR signals under MAS near 25 K to nuclear spin depolarization through the cross-effect dynamic nuclear polarization mechanism, in which three-spin flips drive nuclear polarizations toward equilibrium with spin polarization differences between electron pairs. When T{sub 1e} is sufficiently long relative to the MAS rotation period, the distribution of electron spin polarization across the nitroxide electron paramagnetic resonance lineshape can be very different from the corresponding distribution in a static sample at thermal equilibrium, leading to the observed effects. We describe three-spin and 3000-spin calculations that qualitatively reproduce the experimental observations.

  7. Spectrally edited 2D 13Csbnd 13C NMR spectra without diagonal ridge for characterizing 13C-enriched low-temperature carbon materials

    Science.gov (United States)

    Johnson, Robert L.; Anderson, Jason M.; Shanks, Brent H.; Fang, Xiaowen; Hong, Mei; Schmidt-Rohr, Klaus

    2013-09-01

    Two robust combinations of spectral editing techniques with 2D 13Csbnd 13C NMR have been developed for characterizing the aromatic components of 13C-enriched low-temperature carbon materials. One method (exchange with protonated and nonprotonated spectral editing, EXPANSE) selects cross peaks of protonated and nearby nonprotonated carbons, while the other technique, dipolar-dephased double-quantum/single-quantum (DQ/SQ) NMR, selects signals of bonded nonprotonated carbons. Both spectra are free of a diagonal ridge, which has many advantages: Cross peaks on the diagonal or of small intensity can be detected, and residual spinning sidebands or truncation artifacts associated with the diagonal ridge are avoided. In the DQ/SQ experiment, dipolar dephasing of the double-quantum coherence removes protonated-carbon signals; this approach also eliminates the need for high-power proton decoupling. The initial magnetization is generated with minimal fluctuation by combining direct polarization, cross polarization, and equilibration by 13C spin diffusion. The dipolar dephased DQ/SQ spectrum shows signals from all linkages between aromatic rings, including a distinctive peak from polycondensed aromatics. In EXPANSE NMR, signals of protonated carbons are selected in the first spectral dimension by short cross polarization combined with dipolar dephasing difference. This removes ambiguities of peak assignment to overlapping signals of nonprotonated and protonated aromatic carbons, e.g. near 125 ppm. Spin diffusion is enhanced by dipolar-assisted rotational resonance. Before detection, Csbnd H dipolar dephasing by gated decoupling is applied, which selects signals of nonprotonated carbons. Thus, only cross peaks due to magnetization originating from protonated C and ending on nearby nonprotonated C are retained. Combined with the chemical shifts deduced from the cross-peak position, this double spectral editing defines the bonding environment of aromatic, COO, and Cdbnd O carbons

  8. Sine-squared shifted pulses for recoupling interactions in solid-state NMR

    Science.gov (United States)

    Jain, Mukul G.; Rajalakshmi, G.; Equbal, Asif; Mote, Kaustubh R.; Agarwal, Vipin; Madhu, P. K.

    2017-06-01

    Rotational-Echo DOuble-Resonance (REDOR) is a versatile experiment for measuring internuclear distance between two heteronuclear spins in solid-state NMR. At slow to intermediate magic-angle spinning (MAS) frequencies, the measurement of distances between strongly coupled spins is challenging due to rapid dephasing of magnetisation. This problem can be remedied by employing the pulse-shifted version of REDOR known as Shifted-REDOR (S-REDOR) that scales down the recoupled dipolar coupling. In this study, we propose a new variant of the REDOR sequence where the positions of the π pulses are determined by a sine-squared function. This new variant has scaling properties similar to S-REDOR. We use theory, numerical simulations, and experiments to compare the dipolar recoupling efficiencies and the experimental robustness of the three REDOR schemes. The proposed variant has advantages in terms of radiofrequency field requirements at fast MAS frequencies.

  9. Medical applications of NMR imaging and NMR spectroscopy with stable isotopes. Summary

    Energy Technology Data Exchange (ETDEWEB)

    Matwiyoff, N.A.

    1983-01-01

    The current status of NMR imaging and NMR spectroscopy are summarized. For the most part examples from the March 1983 Puerto Rico symposium are used to illustrate the utility of NMR in medicine. 18 refs., 5 figs.

  10. Medical applications of NMR imaging and NMR spectroscopy with stable isotopes. Summary

    International Nuclear Information System (INIS)

    Matwiyoff, N.A.

    1983-01-01

    The current status of NMR imaging and NMR spectroscopy are summarized. For the most part examples from the March 1983 Puerto Rico symposium are used to illustrate the utility of NMR in medicine. 18 refs., 5 figs

  11. Simplifying the complex 1H NMR spectra of fluorine-substituted benzamides by spin system filtering and spin-state selection: multiple-quantum-single-quantum correlation.

    Science.gov (United States)

    Baishya, Bikash; Reddy, G N Manjunatha; Prabhu, Uday Ramesh; Row, T N Guru; Suryaprakash, N

    2008-10-23

    The proton NMR spectra of fluorine-substituted benzamides are very complex (Figure 1) due to severe overlap of (1)H resonances from the two aromatic rings, in addition to several short and long-range scalar couplings experienced by each proton. With no detectable scalar couplings between the inter-ring spins, the (1)H NMR spectra can be construed as an overlap of spectra from two independent phenyl rings. In the present study we demonstrate that it is possible to separate the individual spectrum for each aromatic ring by spin system filtering employing the multiple-quantum-single-quantum correlation methodology. Furthermore, the two spin states of fluorine are utilized to simplify the spectrum corresponding to each phenyl ring by the spin-state selection. The demonstrated technique reduces spectral complexity by a factor of 4, in addition to permitting the determination of long-range couplings of less than 0.2 Hz and the relative signs of heteronuclear couplings. The technique also aids the judicious choice of the spin-selective double-quantum-single-quantum J-resolved experiment to determine the long-range homonuclear couplings of smaller magnitudes.

  12. Carbon-13 NMR of flavinoids

    International Nuclear Information System (INIS)

    Agrawal, P.K.

    1989-01-01

    The present book has been written with the objective of introducing the organic chemists with the conceptual and experimental basis required for interpretation of 13 C NMR spectra of a flavonoid and to a discussion of general usefulness of the technique in solving flavonoid structural problem. After a brief general introduction to the essential aspects of flavonoids and 13 C NMR spectroscopy, considerable emphasis has been placed in chapter 2 on the various experimental methods and the interpretation of spectral details which enable individual resonance lines to be associated with the appropriate carbons in a molecule. The whole bulk of the literature, published on 13 C NMR of flavonoids in the major journals upto 1986 alongwith some recent references of 1987 has been classified in several categories such as: flavonoids, isflavonoids, other flavonoids, flavonoid glycosides, chalconoids and flavanoids. Each category constitutes a chapter. Finally the last chapter is devoted largely to a discussion for the differentiation of various categories and subcategories of flavonoids and for the establishment of aromatic substitution pattern in these compounds. It should be emphasized that the book is a data book and only concerned with the actual analysis of 13 C NMR spectra, thus a reasonable familiarity with basic instrumentation of 13 C NMR and general pattern of nuclear chemical shifts has been assumed. (author). refs.; figs.; tabs

  13. Analysis of Hydroperoxides in solid Polyethylene by NMR and EPR Spectroscopy

    International Nuclear Information System (INIS)

    Assink, Roger A.; Celina, Mathias C.; Dunbar, Timothy D.; Alam, Todd M.; Clough, Roger Lee; Gillen, Kenneth T.

    2000-01-01

    The authors have shown that the hydroperoxide species in γ-irradiated 13 C-polyethylene can be directly observed by 13 C MAS NMR spectroscopy. The experiment was performed without the need for special sample preparation such as chemical derivatization or dissolution. Annealing experiments were employed to study the thermal decomposition of the hydroperoxide species and to measure an activation energy of 98 kJ/mol. EPR spectroscopy suggests that residual polyenyl and alkylperoxy radicals are predominantly trapped in interracial or crystalline regions, while the peroxy radicals observed after UV-photolysis of hydroperoxides are in amorphous regions

  14. Real time neutron diffraction and NMR of the Empress II glass-ceramic system.

    Science.gov (United States)

    O'Donnell, M D; Hill, R G; Karpukhina, N; Law, R V

    2011-10-01

    This study reports real time neutron diffraction on the Empress II glass-ceramic system. The commercial glass-ceramics was characterized by real time neutron diffraction, ³¹P and ²⁹Si solid-state MAS-NMR, DSC and XRD. On heating, the as-received glass ceramic contained lithium disilicate (Li₂Si₂O₅), which melted with increasing temperature. This was revealed by neutron diffraction which showed the Bragg peaks for this phase had disappeared by 958°C in agreement with thermal analysis. On cooling lithium metasilicate (Li₂SiO₃) started to form at around 916°C and a minor phase of cristobalite at around 852°C. The unit cell volume of both Li-silicate phases increased linearly with temperature at a rate of +17×10⁻³ ų.°C⁻¹. Room temperature powder X-ray diffraction (XRD) of the material after cooling confirms presence of the lithium metasilicate and cristobalite as the main phases and shows, in addition, small amount of lithium disilicate and orthophosphate. ³¹P MAS-NMR reveals presence of the lithiorthophosphate (Li₃PO₄) before and after heat treatment. The melting of lithium disilicate on heating and crystallisation of lithium metasilicate on cooling agree with endothermic and exotermic features respectively observed by DSC. ²⁹Si MAS-NMR shows presence of lithium disilicate phase in the as-received glass-ceramic, though not in the major proportion, and lithium metasilicate in the material after heat treatment. Both phases have significantly long T₁ relaxation time, especially the lithium metasilicate, therefore, a quantitative analysis of the ²⁹Si MAS-NMR spectra was not attempted. Significance. The findings of the present work demonstrate importance of the commercially designed processing parameters in order to preserve desired characteristics of the material. Processing the Empress II at a rate slower than recommended 60°C min⁻¹ or long isothermal hold at the maximal processing temperature 920°C can cause

  15. The flexibility of SIMPSON and SIMMOL for numerical simulations in solid-and liquid-state NMR spectroscopy

    International Nuclear Information System (INIS)

    Vosegaard, T.; Malmendal, A.; Nielsen, N.C.

    2002-01-01

    Addressing the need for numerical simulations in the design and interpretation of advanced solid- and liquid-state NMR experiments, we present a number of novel features for numerical simulations based on the SIMPSON and SIMMOL open source software packages. Major attention is devoted to the flexibility of these Tcl-interfaced programs for numerical simulation of NMR experiments being complicated by demands for efficient powder averaging, large spin systems, and multiple-pulse rf irradiation. These features are exemplified by fast simulation of second-order quadrupolar powder patterns using crystallite interpolation, analysis of rotary resonance triple-quantum excitation for quadrupolar nuclei, iterative fitting of MQ-MAS spectra by combination of SIMIPSON and MINUIT, simulation of multiple-dimensional PISEMA-type correlation experiments for macroscopically oriented membrane proteins, simulation of Hartman-Hahn polarization transfers in liquid-state NMR, and visualization of the spin evolution under complex composite broad-band excitation pulses. (author)

  16. Neuroprotective Mechanisms of the ACE2-Angiotensin-(1-7)-Mas Axis in Stroke

    DEFF Research Database (Denmark)

    Bennion, Douglas M; Haltigan, Emily; Regenhardt, Robert W

    2015-01-01

    The discovery of beneficial neuroprotective effects of the angiotensin converting enzyme 2-angiotensin-(1-7)-Mas axis [ACE2-Ang-(1-7)-Mas] in ischemic and hemorrhagic stroke has spurred interest in a more complete characterization of its mechanisms of action. Here, we summarize findings that desc......The discovery of beneficial neuroprotective effects of the angiotensin converting enzyme 2-angiotensin-(1-7)-Mas axis [ACE2-Ang-(1-7)-Mas] in ischemic and hemorrhagic stroke has spurred interest in a more complete characterization of its mechanisms of action. Here, we summarize findings...... that describe the protective role of the ACE2-Ang-(1-7)-Mas axis in stroke, along with a focused discussion on the potential mechanisms of neuroprotective effects of Ang-(1-7) in stroke. The latter incorporates evidence describing the actions of Ang-(1-7) to counter the deleterious effects of angiotensin II...... complete understanding of the mechanisms of action of Ang-(1-7) to elicit neuroprotection will serve as an essential step toward research into potential targeted therapeutics in the clinical setting....

  17. NMR investigation of coal extracts

    Energy Technology Data Exchange (ETDEWEB)

    Lang, I; Sebor, G [Ceskoslovenska Akademie Ved, Prague. Hornicky Ustav; Sebor, G Jr; Hajek, M; Mostecky, J [Vysoka Skola Chemicko-Technologicka, Prague (Czechoslovakia)

    1978-07-01

    Proton NMR spectroscopy was used for the evaluation of 10% coal extract solutions in deuterated pyridine. Four types of Czechoslovak coal were analyzed. Agreement was found between the aromaticity of coal extracts calculated from /sup 1/H NMR data using Brown's method and Ladner's and Williams' method and the characterization of an average molecule of the coal extract by the number of non-bridge carbon atoms of aromatic rings, by the overall number of aromatic ring carbon atoms and the number of aromatic rings, determined by the Williams and Ferris methods. The methods for calculating carbon distribution from /sup 1/H NMR data, however, contain some constants theoretically estimated or experimentally found using the method which still remain to be verified.

  18. Two-dimensional NMR spectrometry

    International Nuclear Information System (INIS)

    Farrar, T.C.

    1987-01-01

    This article is the second in a two-part series. In part one (ANALYTICAL CHEMISTRY, May 15) the authors discussed one-dimensional nuclear magnetic resonance (NMR) spectra and some relatively advanced nuclear spin gymnastics experiments that provide a capability for selective sensitivity enhancements. In this article and overview and some applications of two-dimensional NMR experiments are presented. These powerful experiments are important complements to the one-dimensional experiments. As in the more sophisticated one-dimensional experiments, the two-dimensional experiments involve three distinct time periods: a preparation period, t 0 ; an evolution period, t 1 ; and a detection period, t 2

  19. Escala de atitudes frente ao dinheiro (MAS: Teste de modelos e poder preditivo

    Directory of Open Access Journals (Sweden)

    Carlos Eduardo Pimentel

    2012-01-01

    Full Text Available The social importance attached to money and its role as an important motivator of behavior justifies the study of its psychosocial aspects. But there is a lack of studies concerning attitudinal or psychological aspects of money in Brazil. In order to encourage research in this context, the validity of the Money Attitudes Scale (MAS was tested using confirmatory factor approaches. Results supported a brief 16-items version of the scale and replicated the factor analytic pattern with satisfactory internal consistency for the factors of power, retention, distrust, and anxiety. Age differences were observed regarding money attitudes of power, and the predictive role of the MAS to account for consumer behavior was also confirmed. This version of the MAS shows evidences of factorial validity and reliability, justifying its use in future research.

  20. SIMPSON: A general simulation program for solid-state NMR spectroscopy

    Science.gov (United States)

    Bak, Mads; Rasmussen, Jimmy T.; Nielsen, Niels Chr.

    2011-12-01

    A computer program for fast and accurate numerical simulation of solid-state NMR experiments is described. The program is designed to emulate a NMR spectrometer by letting the user specify high-level NMR concepts such as spin systems, nuclear spin interactions, RF irradiation, free precession, phase cycling, coherence-order filtering, and implicit/explicit acquisition. These elements are implemented using the Tel scripting language to ensure a minimum of programming overhead and direct interpretation without the need for compilation, while maintaining the flexibility of a full-featured programming language. Basicly, there are no intrinsic limitations to the number of spins, types of interactions, sample conditions (static or spinning, powders, uniaxially oriented molecules, single crystals, or solutions), and the complexity or number of spectral dimensions for the pulse sequence. The applicability ranges from simple ID experiments to advanced multiple-pulse and multiple-dimensional experiments, series of simulations, parameter scans, complex data manipulation/visualization, and iterative fitting of simulated to experimental spectra. A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language. Modification and maintenance of the program are facilitated by releasing the program as open source software (General Public License) currently at http://nmr.imsb.au.dk. The general features of the program are demonstrated by numerical simulations of various aspects for REDOR, rotational resonance, DRAMA, DRAWS, HORROR, C7, TEDOR, POST-C7, CW decoupling, TPPM, F-SLG, SLF, SEMA-CP, PISEMA, RFDR, QCPMG-MAS, and MQ-MAS experiments.

  1. Push-through Direction Injectin NMR Automation

    Science.gov (United States)

    Nuclear magnetic resonance (NMR) and mass spectrometry (MS) are the two major spectroscopic techniques successfully used in metabolomics studies. The non-invasive, quantitative and reproducible characteristics make NMR spectroscopy an excellent technique for detection of endogeno...

  2. Development of a generic, computerized nuclear material accountability system: NucMAS

    International Nuclear Information System (INIS)

    Cornell, M.D.; O'Leary, J.M.

    1987-01-01

    The application NucMAS provides basic computerized accountability functions for the Savannah River Plant (SRP) Separations Department Material Balance Areas (MBA's). These functions include data entry, data management, calculations, and report generation. NucMAS can be used both for routine reporting to the SRP central Material Control and Accounting (MC and A) system and for rapid ad hoc queries in emergency situations. The system is designed to work with any process handling one or more of the 17 accountable nuclear materials specified by the Department of Energy (DOE). It relies on user-supplied configuration data to drive data prompts, report headings, data validations, and calculations

  3. Characterization of new materials in chromatography and fuel cell development by modern NMR techniques; Charakterisierung neuer Materialien in der Chromatographie und Brennstoffzellen-Forschung mit Hilfe moderner NMR-Techniken

    Energy Technology Data Exchange (ETDEWEB)

    Schauff, S.

    2007-12-28

    New materials, suitable for the application in reversed phase liquid chromatography and fuel cell membranes, were characterized regarding their structure and dynamic properties using solid-state and suspended-state NMR spectroscopy. Both methods were found to be suitable to study the dynamic behaviour, the first to observe intrinsic mobilities of phosphonic acids, the second to monitor interaction processes taking place in a chromatography-like system. Several phosphonic acids, which are promising materials for high temperature fuel cell membranes, were investigated with respect to proton mobility and transport applying various solid-state NMR methods. In addition, water uptake and its effects on anhydride formation were studied on samples that were equilibrated with saturated salt solutions. For PVPA substantial, reversible anhydride formation was found, while MePA did not show condensation. These results show that the relation between hydrogen bond strength and proton mobility is complex. In particular, this work demonstrates that the application of simple 1D 1H and 2H NMR experiments provides easy access to information about proton/deuteron mobility on short time scales, needed for an identification of materials with high intrinsic proton conductivities. Stationary phases for reversed phase liquid chomatography were characterized by solid-state NMR spectroscopy, and their influence on different analytes was studied using suspendedstate HR-MAS NMR spectroscopy. Suspended-state HR-MAS NMR spectroscopy showed to be suitable to model the separation process of analytes on chromatographic sorbents. For this, the stationary phase was suspended in a solution of analyte dissolved in mobile phase. MePhSucc showed a peak doubling of the CH2 group in presence of monomeric C18 phase, leading to the coexistence of a narrow and a broadened peak. Thus, the dynamic interactions of MePhSucc towards the stationary phase, and under the influence of the mobile phase, could be

  4. Fourier transform n.m.r. spectroscopy

    International Nuclear Information System (INIS)

    Shaw, D.

    1976-01-01

    This book is orientated to techniques rather than applications. The basic theory of n.m.r. is dealt with in a unified approach to the Fourier theory. The middle section of the book concentrates on the practical aspects of Fourier n.m.r., both instrumental and experimental. The final chapters briefly cover general application of n.m.r., but concentrate strongly on those areas where Fourier n.m.r. can give information which is not available by conventional techniques

  5. NMR investigations of molecular dynamics

    Science.gov (United States)

    Palmer, Arthur

    2011-03-01

    NMR spectroscopy is a powerful experimental approach for characterizing protein conformational dynamics on multiple time scales. The insights obtained from NMR studies are complemented and by molecular dynamics (MD) simulations, which provide full atomistic details of protein dynamics. Homologous mesophilic (E. coli) and thermophilic (T. thermophilus) ribonuclease H (RNase H) enzymes serve to illustrate how changes in protein sequence and structure that affect conformational dynamic processes can be monitored and characterized by joint analysis of NMR spectroscopy and MD simulations. A Gly residue inserted within a putative hinge between helices B and C is conserved among thermophilic RNases H, but absent in mesophilic RNases H. Experimental spin relaxation measurements show that the dynamic properties of T. thermophilus RNase H are recapitulated in E. coli RNase H by insertion of a Gly residue between helices B and C. Additional specific intramolecular interactions that modulate backbone and sidechain dynamical properties of the Gly-rich loop and of the conserved Trp residue flanking the Gly insertion site have been identified using MD simulations and subsequently confirmed by NMR spin relaxation measurements. These results emphasize the importance of hydrogen bonds and local steric interactions in restricting conformational fluctuations, and the absence of such interactions in allowing conformational adaptation to substrate binding.

  6. PSYCHE Pure Shift NMR Spectroscopy.

    Science.gov (United States)

    Foroozandeh, Mohammadali; Morris, Gareth; Nilsson, Mathias

    2018-03-13

    Broadband homodecoupling techniques in NMR, also known as "pure shift" methods, aim to enhance spectral resolution by suppressing the effects of homonuclear coupling interactions to turn multiplet signals into singlets. Such techniques typically work by selecting a subset of "active" nuclear spins to observe, and selectively inverting the remaining, "passive", spins to reverse the effects of coupling. Pure Shift Yielded by Chirp Excitation (PSYCHE) is one such method; it is relatively recent, but has already been successfully implemented in a range of different NMR experiments. Paradoxically, PSYCHE is one of the trickiest of pure shift NMR techniques to understand but one of the easiest to use. Here we offer some insights into theoretical and practical aspects of the method, and into the effects and importance of the experimental parameters. Some recent improvements that enhance the spectral purity of PSYCHE spectra will be presented, and some experimental frameworks including examples in 1D and 2D NMR spectroscopy, for the implementation of PSYCHE will be introduced. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Measurement of backbone hydrogen-deuterium exchange in the type III secretion system needle protein PrgI by solid-state NMR

    Science.gov (United States)

    Chevelkov, Veniamin; Giller, Karin; Becker, Stefan; Lange, Adam

    2017-10-01

    In this report we present site-specific measurements of amide hydrogen-deuterium exchange rates in a protein in the solid state phase by MAS NMR. Employing perdeuteration, proton detection and a high external magnetic field we could adopt the highly efficient Relax-EXSY protocol previously developed for liquid state NMR. According to this method, we measured the contribution of hydrogen exchange on apparent 15N longitudinal relaxation rates in samples with differing D2O buffer content. Differences in the apparent T1 times allowed us to derive exchange rates for multiple residues in the type III secretion system needle protein.

  8. A High-Resolution Magic Angle Spinning NMR Study of the Enantiodiscrimination of 3,4-Methylenedioxymethamphetamine (MDMA by an Immobilized Polysaccharide-Based Chiral Phase.

    Directory of Open Access Journals (Sweden)

    Juliana C Barreiro

    Full Text Available This paper reports the investigation of the chiral interaction between 3,4-methylenedioxy-methamphetamine (MDMA enantiomers and an immobilized polysaccharide-based chiral phase. For that, suspended-state high-resolution magic angle spinning nuclear magnetic resonance spectroscopy (1H HR-MAS NMR was used. 1H HR-MAS longitudinal relaxation time and Saturation Transfer Difference (STD NMR titration experiments were carried out yielding information at the molecular level of the transient diastereoisomeric complexes of MDMA enantiomers and the chiral stationary phase. The interaction of the enantiomers takes place through the aromatic moiety of MDMA and the aromatic group of the chiral selector by π-π stacking for both enantiomers; however, a stronger interaction was observed for the (R-enantiomer, which is the second one to elute at the chromatographic conditions.

  9. 1H High Resolution Magic-Angle Coil Spinning (HR-MACS µNMR Metabolic Profiling of whole Saccharomyces cervisiae cells: A Demonstrative Study

    Directory of Open Access Journals (Sweden)

    Alan eWong

    2014-06-01

    Full Text Available The low sensitivity of Nuclear Magnetic Resonance (NMR is its prime shortcoming compared to other analytical methods for metabolomic studies. It relies on large sample volume (30–50 µl for HR-MAS for rich metabolic profiling, hindering high-throughput screening especially when the sample requires a labor-intensive preparation or is a sacred specimen. This is indeed the case for some living organisms. This study evaluates a 1H HR-MAS approach for metabolic profiling of small volume (250 nl whole bacterial cells, Saccharomyces cervisiae, using an emerging micro-NMR technology: high-resolution magic-angle coil spinning (HR-MACS. As a demonstrative study for whole cells, we perform two independent metabolomics studies identifying the significant metabolites associated with osmotic stress and aging.

  10. Who bears the burden of international taxation? Evidence from cross-border M&As

    NARCIS (Netherlands)

    Huizinga, H.P.; Voget, J.; Wagner, W.B.

    2012-01-01

    Cross-border M&As can trigger additional taxation of the target's income in the form of non-resident dividend withholding taxes and acquirer-country corporate income taxation. This paper finds that this additional international taxation is fully capitalized into lower takeover premiums. In contrast,

  11. Acceptance Test Report for the Modular Automation System (MAS) Manufactured by Honeywell Inc

    International Nuclear Information System (INIS)

    ANDERSON, D.L.

    2000-01-01

    This document details the performance of the acceptance test of the Honeywell MAS Control System for equipment to be installed in gloveboxes HA-20MB and HA-211 at a later date. Equipment that was anticipated included 6 stabilization furnaces, only three and their associated equipment were installed

  12. SecMAS: Security Enhanced Monitoring and Analysis Systems for Wireless Sensor Networks

    Directory of Open Access Journals (Sweden)

    Ding Chao

    2016-01-01

    Full Text Available The monitoring, control, and security guarantee for the communication in the wireless sensor networks (WSNs are currently treated as three independent issues and addressed separately through specialized tools. However, most cases of WSNs applications requires the network administrator change the network configuration in a very short time to response to the change of observed phenomenon with security guarantee. To meet this requirement, we propose a security enhanced monitoring and control platform named SecMAS for WSNs, which provides the real-time visualization about network states and online reconfiguration of the network properties and behaviours in a resource-efficient way. Besides, basic cryptographic primitives and part of the anomaly detection functionalities are implemented in SecMAS to enabling the secure communication in WSNs. Furthermore, we conduct experiments to evaluate the performance of SecMAS in terms of the latency, throughput, communication overhead, and the security capacity. The experimental results demonstrate that the SecMAS system achieves stable, efficient and secure data collection with lightweight quick-response network control.

  13. Characterization and significance of ACE2 and Mas receptor in human colon adenocarcinoma.

    Science.gov (United States)

    Bernardi, Stella; Zennaro, Cristina; Palmisano, Silvia; Velkoska, Elena; Sabato, Nicoletta; Toffoli, Barbara; Giacomel, Greta; Buri, Luigi; Zanconati, Fabrizio; Bellini, Giuseppe; Burrell, Louise M; De Manzini, Nicolò; Fabris, Bruno

    2012-03-01

    A new arm of the renin-angiotensin system (RAS) has been recently characterized; this includes angiotensin converting enzyme (ACE)2 and angiotensin (Ang)1-7, a heptapeptide acting through the Mas receptor (MasR). Recent studies show that Ang1-7 has an antiproliferative action on lung adenocarcinoma cells. The aim of this study was to characterize RAS expression in human colon adenocarcinoma and to investigate whether Ang1-7 exerts an antiproliferative effect on human colon adenocarcinoma cells. Gene, protein expression and enzymatic activity of the main components of the RAS were determined on non-neoplastic colon mucosa as well as on the tumor mass and the mucosa taken 5 cm distant from it, both collected from patients with colon adenocarcinoma. Two different human colon cancer cell lines were treated with AngII and Ang1-7. The novel finding of this study was that MasR was significantly upregulated in colon adenocarcinoma compared with non-neoplastic colon mucosa, which showed little or no expression of it. ACE gene expression and enzymatic activity were also increased in the tumors. However, AngII and Ang1-7 did not have any pro-/antiproliferative effects in the cell lines studied. The data suggest that upregulation of the MasR could be used as a diagnostic marker of colon adenocarcinoma.

  14. 77 FR 43084 - Multiple Award Schedule (MAS) Program Continuous Open Season-Operational Change

    Science.gov (United States)

    2012-07-23

    ... (GSA), Federal Acquisition Service (FAS) intends to institute a Demand Based Model (DBM) designed to... will restore and maintain the MAS program's value to Federal agencies as a streamlined acquisition... adding innovative solutions, improving pricing and simplifying the buying experience. DATES: This change...

  15. An Analysis of the Rise and Fall of the AA-MAS Policy

    Science.gov (United States)

    Lazarus, Sheryl S.; Thurlow, Martha L.; Ysseldyke, James E.; Edwards, Lynn M.

    2015-01-01

    In 2005, to address concerns about students who might fall in the "gap" between the regular assessment and the alternate assessment based on alternate achievement standards (AA-AAS), the U.S. Department of Education announced that states could develop alternate assessments based on modified achievement standards (AA-MAS). This article…

  16. Considerations for Consortia as States Transition Away from AA-MAS. NCEO Brief. Number 7

    Science.gov (United States)

    National Center on Educational Outcomes, 2014

    2014-01-01

    States with an alternate assessment based on modified achievement standards (AA-MAS) that received a flexibility waiver from some of the requirements of No Child Left Behind are required to phase out their use of this assessment. And, on August 23, 2013, the U.S. Department of Education published a proposed rollback of regulation that allowed the…

  17. Successfully Transitioning from the AA-MAS to the General Assessment. NCEO Policy Directions. Number 22

    Science.gov (United States)

    Lazarus, Sheryl; Thurlow, Martha; Christensen, Laurene; Shyyan, Vitaliy

    2014-01-01

    Federal policy initiatives such as the flexibility waivers for accountability are requiring that states transition away from the use of an alternate assessment based on modified achievement standards (AA-MAS). It is expected that those students who had participated in that assessment will instead participate in the state's general assessment (or a…

  18. Marker-assisted-selection (MAS): A fast track to increase genetic ...

    African Journals Online (AJOL)

    Mapping and tagging of agriculturally important genes have been greatly facilitated by an array of molecular markers in crop plants. Marker-assisted selection (MAS) is gaining considerable importance as it would improve the efficiency of plant breeding through precise transfer of genomic regions of interest (foreground ...

  19. Two-Stage MAS Technique for Analysis of DRA Elements and Arrays on Finite Ground Planes

    DEFF Research Database (Denmark)

    Larsen, Niels Vesterdal; Breinbjerg, Olav

    2007-01-01

    A two-stage Method of Auxiliary Sources (MAS) technique is proposed for analysis of dielectric resonator antenna (DRA) elements and arrays on finite ground planes (FGPs). The problem is solved by first analysing the DRA on an infinite ground plane (IGP) and then using this solution to model the FGP...

  20. HUBUNGAN ANTARA PERTUMBUHAN DENGAN KEBERADAAN GEN TAHAN PENYAKIT MAJOR HISTOCOMPATIBILITY COMPLEX (MHC PADA IKAN MAS (Cyprinus carpio

    Directory of Open Access Journals (Sweden)

    Erma Primanita Hayuningtyas

    2016-04-01

    Full Text Available Wabah penyakit koi herpes virus (KHV di Indonesia yang terjadi sejak tahun 2002 merupakan salah satu faktor yang memicu kemerosotan produksi ikan mas budidaya. Pembentukan strain unggul ikan mas tahan KHV dapat menjadi solusi bagi permasalahan tersebut. Pemilihan genotip ikan mas tahan KHV dengan marka molekuler gen major histocompatibility complex class II (MHC-II, khususnya pada alel Cyca DAB 1*05 akan membantu dalam kegiatan seleksi. Penelitian ini bertujuan untuk mengetahui keberadaan gen MHC-II pada populasi dasar G0 ikan mas strain Rajadanu dan hubungannya dengan pertumbuhan (bobot. Metode deteksi keberadaan gen MHC-II pada dua kelompok ikan dengan ukuran berbeda dilakukan dengan teknik PCR. Hubungan antara pertumbuhan ikan mas dengan persentase kemunculan gen MHC-II dianalisis dengan menggunakan program SPSS (Statistical Package for the Social Sciences, sehingga diperoleh korelasi di antara keduanya. Hasil penelitian menunjukkan bahwa hubungan antara pertumbuhan dengan persentase keberadaan gen MHC-II berkorelasi negatif dengan nilai R = -0,742. Hal ini mengindikasikan bahwa semakin cepat pertumbuhan populasi ikan mas maka semakin sedikit persentase individu yang mempunyai gen MHC-II pada setiap populasi ikan mas. Sehingga populasi ikan mas yang pertumbuhannya lambat memiliki tingkat persentase positif MHC-II lebih tinggi (85,71%-100% dibandingkan populasi ikan mas yang pertumbuhannya cepat (42,86%-85,71%.

  1. Aluminum siting in silicon-rich zeolite frameworks: A combined high-resolution Al-27 NMR spectroscopy and quantum mechanics/molecular mechanics study of ZSM-5

    Czech Academy of Sciences Publication Activity Database

    Sklenák, Štěpán; Dědeček, Jiří; Li, Chengbin; Wichterlová, Blanka; Gábová, Vendula; Sierka, M.; Sauer, J.

    2007-01-01

    Roč. 46, č. 38 (2007), s. 7286-7289 ISSN 1433-7851 R&D Projects: GA AV ČR 1ET400400413; GA ČR GA203/06/1449; GA AV ČR IAA4040308 Institutional research plan: CEZ:AV0Z40400503 Keywords : MQ MAS NMR * chemical-shifts * ab-initio * catalysts Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 10.031, year: 2007

  2. Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)

    Energy Technology Data Exchange (ETDEWEB)

    Harris, R.K. [University of Durham, Durham (United Kingdom). Dept. of Chemistry; Becker, E.D. [National Institutes of Health, Bethesda, MD (United States); Menezes, S.M. Cabral de [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES); Granger, P. [University Louis Pasteur, Strasbourg (France). Inst. of Chemistry; Hoffman, R.E. [The Hebrew University of Jerusalem, Safra Campus, Jerusalem (Israel). Dept. of Organic Chemistry; Zilm, K.W., E-mail: r.k.harris@durham.ac.uk [Yale University, New Haven, CT (United States). Dept. of Chemistry

    2008-07-01

    IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [Pure Appl. Chem. 73, 1795 (2001)] recommended that tetramethylsilane (TMS) serve as a universal reference for reporting the shifts of all nuclides, but it deferred recommendations for several aspects of this subject. This document first examines the extent to which the {sup 1}H shielding in TMS itself is subject to change by variation in temperature, concentration, and solvent. On the basis of recently published results, it has been established that the shielding of TMS in solution [along with that of sodium-3- (trimethylsilyl)propanesulfonate, DSS, often used as a reference for aqueous solutions] varies only slightly with temperature but is subject to solvent perturbations of a few tenths of a part per million (ppm). Recommendations are given for reporting chemical shifts under most routine experimental conditions and for quantifying effects of temperature and solvent variation, including the use of magnetic susceptibility corrections and of magic-angle spinning (MAS). This document provides the first IUPAC recommendations for referencing and reporting chemical shifts in solids, based on high-resolution MAS studies. Procedures are given for relating {sup 13}C NMR chemical shifts in solids to the scales used for high resolution studies in the liquid phase. The notation and terminology used for describing chemical shift and shielding tensors in solids are reviewed in some detail, and recommendations are given for best practice. (author)

  3. DRAMAtic transforms in magic angle spinning recoupling NMR: The Bessel function pathway.

    Science.gov (United States)

    Goodman, Russell; Hancock, Jason; Siemens, Mark; Jarrell, Harold; Siminovitch, David

    2005-07-01

    In magic angle spinning (MAS) NMR recoupling experiments, the extraction of multiple couplings or a coupling distribution from the observed dephasing signals remains a challenging problem. At least for REDOR experiments, the REDOR transform solves this problem, enabling the simultaneous measurement of multiple dipolar couplings. Focusing on the quadrupolar dephasing observed in QUADRAMA experiments as a representative example, we demonstrate that the same analytical form used for the mathematical description of REDOR dephasing also describes the dephasing observed in a wide variety of MAS NMR recoupling experiments. This fact immediately extends REDOR transform techniques to a much broader suite of recoupling experiments than had previously been realized, including those of DRAMA, MELODRAMA and QUADRAMA. As an illustration, we use the DRAMAtic transform to provide the first inversion of a QUADRAMA dephasing signal to extract the quadrupole coupling distribution. Using a complete elliptic integral of the first kind, we further develop a novel expression for the Pake-spun powder patterns of the corresponding recoupled lineshapes. Our methods and results reinforce the central role that Bessel functions can play in simplifying the integrals that define both the dephasing signals in the time domain, and their Fourier transforms in the frequency domain.

  4. Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)

    International Nuclear Information System (INIS)

    Harris, R.K.; Menezes, S.M. Cabral de; Granger, P.; Hoffman, R.E.; Zilm, K.W.

    2008-01-01

    IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [Pure Appl. Chem. 73, 1795 (2001)] recommended that tetramethylsilane (TMS) serve as a universal reference for reporting the shifts of all nuclides, but it deferred recommendations for several aspects of this subject. This document first examines the extent to which the 1 H shielding in TMS itself is subject to change by variation in temperature, concentration, and solvent. On the basis of recently published results, it has been established that the shielding of TMS in solution [along with that of sodium-3- (trimethylsilyl)propanesulfonate, DSS, often used as a reference for aqueous solutions] varies only slightly with temperature but is subject to solvent perturbations of a few tenths of a part per million (ppm). Recommendations are given for reporting chemical shifts under most routine experimental conditions and for quantifying effects of temperature and solvent variation, including the use of magnetic susceptibility corrections and of magic-angle spinning (MAS). This document provides the first IUPAC recommendations for referencing and reporting chemical shifts in solids, based on high-resolution MAS studies. Procedures are given for relating 13 C NMR chemical shifts in solids to the scales used for high resolution studies in the liquid phase. The notation and terminology used for describing chemical shift and shielding tensors in solids are reviewed in some detail, and recommendations are given for best practice. (author)

  5. High resolution NMR spectroscopy of nanocrystalline proteins at ultra-high magnetic field

    International Nuclear Information System (INIS)

    Sperling, Lindsay J.; Nieuwkoop, Andrew J.; Lipton, Andrew S.; Berthold, Deborah A.; Rienstra, Chad M.

    2010-01-01

    Magic-angle spinning (MAS) solid-state NMR (SSNMR) spectroscopy of uniformly- 13 C, 15 N labeled protein samples provides insight into atomic-resolution chemistry and structure. Data collection efficiency has advanced remarkably in the last decade; however, the study of larger proteins is still challenged by relatively low resolution in comparison to solution NMR. In this study, we present a systematic analysis of SSNMR protein spectra acquired at 11.7, 17.6 and 21.1 Tesla ( 1 H frequencies of 500, 750, and 900 MHz). For two protein systems-GB1, a 6 kDa nanocrystalline protein and DsbA, a 21 kDa nanocrystalline protein-line narrowing is demonstrated in all spectral regions with increasing field. Resolution enhancement is greatest in the aliphatic region, including methine, methylene and methyl sites. The resolution for GB1 increases markedly as a function of field, and for DsbA, resolution in the C-C region increases by 42%, according to the number of peaks that can be uniquely picked and integrated in the 900 MHz spectra when compared to the 500 MHz spectra. Additionally, chemical exchange is uniquely observed in the highest field spectra for at least two isoleucine Cδ1 sites in DsbA. These results further illustrate the benefits of high-field MAS SSNMR spectroscopy for protein structural studies.

  6. High resolution NMR theory and chemical applications

    CERN Document Server

    Becker, Edwin D

    1999-01-01

    High Resolution NMR provides a broad treatment of the principles and theory of nuclear magnetic resonance (NMR) as it is used in the chemical sciences. It is written at an "intermediate" level, with mathematics used to augment, rather than replace, clear verbal descriptions of the phenomena. The book is intended to allow a graduate student, advanced undergraduate, or researcher to understand NMR at a fundamental level, and to see illustrations of the applications of NMR to the determination of the structure of small organic molecules and macromolecules, including proteins. Emphasis is on the study of NMR in liquids, but the treatment also includes high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. Careful attention is given to developing and interrelating four approaches - steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The presentation is based on the assumption that the reader has an acquaintan...

  7. PVT Degradation Studies: NMR Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Herman M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Kouzes, Richard T. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2017-06-06

    Under certain environmental conditions, polyvinyl toluene (PVT) plastic scintillator has been observed to undergo internal fogging. Nuclear magnetic resonance spectroscopy has been used to elucidate the state of water inside the PVT. The deuterium NMR results show that water absorbed by PVT under warm, humid conditions enters several distinct environments, and when the PVT is transferred from incubation to ambient temperature and humidity the water is lost on a time scale of a few hours from these samples. Most of the deuterium NMR peaks can be assigned to bulk liquid water, but almost 35% of the detected signal intensity is contained in a resonance that resembles spectra of water contained in nanometer-scale pores in mesoporous carbon.

  8. NMR imaging of human atherosclerosis

    International Nuclear Information System (INIS)

    Toussaint, J.F.

    1995-01-01

    Diagnosis and prognosis of atherosclerosis can no longer be evaluated with morphological parameters only. A description of atherosclerotic plaque composition is necessary to study the mechanisms of plaque rupture, which depends on collagenous cap and lipid core thicknesses. NMR, as a biochemical imaging technique, allows visualization of these components using T1 contrast (mobile lipids), T2 contrast (cap vs. core), spin density (calcifications), diffusion imaging, 1H and 13C spectroscopy. Today, these imaging sequences allow to study in vitro the effects of interventional techniques such as angioplasty or atherectomy. Clinical investigations begin, which will attempt to develop in vivo microscopy and test the ability of NMR to predict plaque rupture. (author). 13 refs., 7 figs

  9. Chemical vs. electrochemical extraction of lithium from the Li-excess Li(1.10)Mn(1.90)O4 spinel followed by NMR and DRX techniques.

    Science.gov (United States)

    Martinez, S; Sobrados, I; Tonti, D; Amarilla, J M; Sanz, J

    2014-02-21

    Lithium extraction from the Li-excess Li1.10Mn1.90O4 spinel has been performed by chemical and electrochemical methods in aqueous and in organic media, respectively. De-lithiated samples have been investigated by XRD, SEM, TG, (7)Li and (1)H MAS-NMR techniques. The comparative study has allowed demonstrating that the intermediate de-intercalated samples prepared during the chemical extraction by acid titration are similar to those prepared by the electrochemical way in a non-aqueous electrolyte. LiMn2O4 based spinel with a tailored de-lithiation degree can be prepared as a single phase by controlling the pH used in chemical extraction. (7)Li MAS-NMR spectroscopy has been used to follow the influence of the manganese oxidation state on tetra and octahedral Li-signals detected in Li-extracted samples. The oxidation of Mn(III) ions goes parallel to the partial dissolution of the spinel, following Hunter's mechanism. Based on this mechanism, a generalized chemical reaction has been proposed to explain the formation of intermediate Li(+) de-intercalated samples during acid treatment in aqueous media. By the (1)H MAS NMR study, no evidence of Li-H topotactic exchange in the bulk of the acid treated material was found.

  10. High resolution NMR in zeolites

    Energy Technology Data Exchange (ETDEWEB)

    Diaz, Anix [INTEVEP, Filial de Petroleos de Venezuela, SA, Caracas (Venezuela). Dept. de Analisis y Evalucion

    1992-12-31

    In this work {sup 29} Si and {sup 27} Al NMR spectroscopy was used to study various types of zeolites. The corresponding spectra were used to measure the Si/Al ratios, to follow chemical modifications induced by acid and hydrothermal treatments, to determine non-equivalent crystallographic sites in highly dealuminated mordenites, and to detect modifications of faujasites due to the insertion of titanium atoms in the lattice. (author) 7 refs., 7 figs., 2 tabs.

  11. High resolution NMR in zeolites

    International Nuclear Information System (INIS)

    Diaz, Anix

    1991-01-01

    In this work 29 Si and 27 Al NMR spectroscopy was used to study various types of zeolites. The corresponding spectra were used to measure the Si/Al ratios, to follow chemical modifications induced by acid and hydrothermal treatments, to determine non-equivalent crystallographic sites in highly dealuminated mordenites, and to detect modifications of faujasites due to the insertion of titanium atoms in the lattice. (author)

  12. Synthesis and evaluation of nitroxide-based oligoradicals for low-temperature dynamic nuclear polarization in solid state NMR

    Science.gov (United States)

    Yau, Wai-Ming; Thurber, Kent R.; Tycko, Robert

    2014-07-01

    We describe the synthesis of new nitroxide-based biradical, triradical, and tetraradical compounds and the evaluation of their performance as paramagnetic dopants in dynamic nuclear polarization (DNP) experiments in solid state nuclear magnetic resonance (NMR) spectroscopy with magic-angle spinning (MAS). Under our experimental conditions, which include temperatures in the 25-30 K range, a 9.4 T magnetic field, MAS frequencies of 6.2-6.8 kHz, and microwave irradiation at 264.0 GHz from a 800 mW extended interaction oscillator source, the most effective compounds are triradicals that are related to the previously-described compound DOTOPA-TEMPO (see Thurber et al., 2010), but have improved solubility in glycerol/water solvent near neutral pH. Using these compounds at 30 mM total nitroxide concentration, we observe DNP enhancement factors of 92-128 for cross-polarized 13C NMR signals from 15N,13C-labeled melittin in partially protonated glycerol/water, and build-up times of 2.6-3.8 s for 1H spin polarizations. Net sensitivity enhancements with biradical and tetraradical dopants, taking into account absolute 13C NMR signal amplitudes and build-up times, are approximately 2-4 times lower than with the best triradicals.

  13. A quasi-optical and corrugated waveguide microwave transmission system for simultaneous dynamic nuclear polarization NMR on two separate 14.1 T spectrometers

    Science.gov (United States)

    Dubroca, Thierry; Smith, Adam N.; Pike, Kevin J.; Froud, Stuart; Wylde, Richard; Trociewitz, Bianca; McKay, Johannes; Mentink-Vigier, Frederic; van Tol, Johan; Wi, Sungsool; Brey, William; Long, Joanna R.; Frydman, Lucio; Hill, Stephen

    2018-04-01

    Nuclear magnetic resonance (NMR) is an intrinsically insensitive technique, with Boltzmann distributions of nuclear spin states on the order of parts per million in conventional magnetic fields. To overcome this limitation, dynamic nuclear polarization (DNP) can be used to gain up to three orders of magnitude in signal enhancement, which can decrease experimental time by up to six orders of magnitude. In DNP experiments, nuclear spin polarization is enhanced by transferring the relatively larger electron polarization to NMR active nuclei via microwave irradiation. Here, we describe the design and performance of a quasi-optical system enabling the use of a single 395 GHz gyrotron microwave source to simultaneously perform DNP experiments on two different 14.1 T (1H 600 MHz) NMR spectrometers: one configured for magic angle spinning (MAS) solid state NMR; the other configured for solution state NMR experiments. In particular, we describe how the high power microwave beam is split, transmitted, and manipulated between the two spectrometers. A 13C enhancement of 128 is achieved via the cross effect for alanine, using the nitroxide biradical AMUPol, under MAS-DNP conditions at 110 K, while a 31P enhancement of 160 is achieved via the Overhauser effect for triphenylphosphine using the monoradical BDPA under solution NMR conditions at room temperature. The latter result is the first demonstration of Overhauser DNP in the solution state at a field of 14.1 T (1H 600 MHz). Moreover these results have been produced with large sample volumes (∼100 μL, i.e. 3 mm diameter NMR tubes).

  14. A quasi-optical and corrugated waveguide microwave transmission system for simultaneous dynamic nuclear polarization NMR on two separate 14.1 T spectrometers.

    Science.gov (United States)

    Dubroca, Thierry; Smith, Adam N; Pike, Kevin J; Froud, Stuart; Wylde, Richard; Trociewitz, Bianca; McKay, Johannes; Mentink-Vigier, Frederic; van Tol, Johan; Wi, Sungsool; Brey, William; Long, Joanna R; Frydman, Lucio; Hill, Stephen

    2018-04-01

    Nuclear magnetic resonance (NMR) is an intrinsically insensitive technique, with Boltzmann distributions of nuclear spin states on the order of parts per million in conventional magnetic fields. To overcome this limitation, dynamic nuclear polarization (DNP) can be used to gain up to three orders of magnitude in signal enhancement, which can decrease experimental time by up to six orders of magnitude. In DNP experiments, nuclear spin polarization is enhanced by transferring the relatively larger electron polarization to NMR active nuclei via microwave irradiation. Here, we describe the design and performance of a quasi-optical system enabling the use of a single 395 GHz gyrotron microwave source to simultaneously perform DNP experiments on two different 14.1 T ( 1 H 600 MHz) NMR spectrometers: one configured for magic angle spinning (MAS) solid state NMR; the other configured for solution state NMR experiments. In particular, we describe how the high power microwave beam is split, transmitted, and manipulated between the two spectrometers. A 13 C enhancement of 128 is achieved via the cross effect for alanine, using the nitroxide biradical AMUPol, under MAS-DNP conditions at 110 K, while a 31 P enhancement of 160 is achieved via the Overhauser effect for triphenylphosphine using the monoradical BDPA under solution NMR conditions at room temperature. The latter result is the first demonstration of Overhauser DNP in the solution state at a field of 14.1 T ( 1 H 600 MHz). Moreover these results have been produced with large sample volumes (∼100 µL, i.e. 3 mm diameter NMR tubes). Copyright © 2018 Elsevier Inc. All rights reserved.

  15. Advanced NMR technology for bioscience and biotechnology

    Energy Technology Data Exchange (ETDEWEB)

    Hammel, P.C.; Hernandez, G.; Trewhella, J.; Unkefer, C.J. [Los Alamos National Lab., NM (US); Boumenthal, D.K. [Univ. of Utah, Salt Lake City, UT (US); Kennedy, M.A. [Pacific Northwest National Lab., Richland, WA (US); Moore, G.J. [Wayne State Univ., Detroit, MI (US)

    1998-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). NMR plays critical roles in bioscience and biotechnology in both imaging and structure determination. NMR is limited, however, by the inherent low sensitivity of the NMR experiment and the demands for spectral resolution required to study biomolecules. The authors addressed both of these issues by working on the development of NMR force microscopy for molecular imaging, and high field NMR with isotope labeling to overcome limitations in the size of biomolecules that can be studied using NMR. A novel rf coil design for NMR force microscopy was developed that increases the limits of sensitivity in magnetic resonance detection for imaging, and the authors demonstrated sub-surface spatial imaging capabilities. The authors also made advances in the miniaturization of two critical NMR force microscope components. They completed high field NMR and isotope labeling studies of a muscle protein complex which is responsible for regulating muscle contraction and is too large for study using conventional NMR approaches.

  16. Solid-state NMR of inorganic semiconductors.

    Science.gov (United States)

    Yesinowski, James P

    2012-01-01

    Studies of inorganic semiconductors by solid-state NMR vary widely in terms of the nature of the samples investigated, the techniques employed to observe the NMR signal, and the types of information obtained. Compared with the NMR of diamagnetic non-semiconducting substances, important differences often result from the presence of electron or hole carriers that are the hallmark of semiconductors, and whose theoretical interpretation can be involved. This review aims to provide a broad perspective on the topic for the non-expert by providing: (1) a basic introduction to semiconductor physical concepts relevant to NMR, including common crystal structures and the various methods of making samples; (2) discussions of the NMR spin Hamiltonian, details of some of the NMR techniques and strategies used to make measurements and theoretically predict NMR parameters, and examples of how each of the terms in the Hamiltonian has provided useful information in bulk semiconductors; (3) a discussion of the additional considerations needed to interpret the NMR of nanoscale semiconductors, with selected examples. The area of semiconductor NMR is being revitalized by this interest in nanoscale semiconductors, the great improvements in NMR detection sensitivity and resolution that have occurred, and the current interest in optical pumping and spintronics-related studies. Promising directions for future research will be noted throughout.

  17. Participation and Performance Reporting for the Alternate Assessment Based on Modified Achievement Standards (AA-MAS). Technical Report 58

    Science.gov (United States)

    Albus, Deb; Thurlow, Martha L.; Lazarus, Sheryl S.

    2011-01-01

    This report examines publicly reported participation and performance data for the alternate assessment based on modified achievement standards (AA-MAS). The authors' analysis of these data included all states publicly reporting AA-MAS data, regardless of whether they had received approval to use the results for Title I accountability calculations.…

  18. Angiotensin II Type 2 Receptor and Receptor Mas Are Colocalized and Functionally Interdependent in Obese Zucker Rat Kidney

    DEFF Research Database (Denmark)

    Patel, Sanket N; Ali, Quaisar; Samuel, Preethi

    2017-01-01

    The actions of angiotensin II type 2 receptor (AT2R) and the receptor Mas (MasR) are complex but show similar pronatriuretic function; particularly, AT2R expression and natriuretic function are enhanced in obese/diabetic rat kidney. In light of some reports suggesting a potential positive...... interaction between these receptors, we tested hypothesis that renal AT2R and MasR physically interact and are interdependent to stimulate cell signaling and promote natriuresis in obese rats. We found that infusion of AT2R agonist C21 in obese Zucker rats (OZR) increased urine flow and urinary Na excretion...... coimmunoprecipitated with MasR in cortical homogenate of OZR. Immunoblotting of cortical homogenate cross-linked with zero-length oxidative (sulfhydryl groups) cross-linker cupric-phenanthroline revealed a shift of AT2R and MasR bands upward with overlapping migration for their complexes which were sensitive...

  19. MAS-based Distributed Coordinated Control and Optimization in Microgrid and Microgrid Clusters: A Comprehensive Overview

    DEFF Research Database (Denmark)

    Han, Yang; Zhang, Ke; Hong, Li

    2018-01-01

    The increasing integration of the distributed renewable energy sources highlights the requirement to design various control strategies for microgrids (MGs) and microgrid clusters (MGCs). The multi-agent system (MAS)-based distributed coordinated control strategies shows the benefits to balance...... the power and energy, stabilize voltage and frequency, achieve economic and coordinated operation among the MGs and MGCs. However, the complex and diverse combinations of distributed generations in multi-agent system increase the complexity of system control and operation. In order to design the optimized...... configuration and control strategy using MAS, the topology models and mathematic models such as the graph topology model, non-cooperative game model, the genetic algorithm and particle swarm optimization algorithm are summarized. The merits and drawbacks of these control methods are compared. Moreover, since...

  20. Le Kāmasūtra et la « pulsion shastrique » en Inde

    OpenAIRE

    Naudou, Elizabeth

    2013-01-01

    Le mot « shastrique » fait référence au traité (śāstra) d’où sont issus les Kāmasūtra, (plus généralement appelé le Kāmasūtra), « aphorismes sur l’amour » : le Kāmaśāstra, « traité sur l’amour ». Qui dit śāstra, dit, en Inde, exposé religieux ou scientifique, d’où l’expression « pulsion shastrique » que l’on pourrait rendre par « pulsion encyclopédique énumérative et classificatoire ». Le but de cet exposé est de replacer le texte dans cette structure mentale typiquement indienne, qui reflète...

  1. El Proyecto Sismico "LARSE" - Trabajando Hacia un Futuro con Mas Seguridad para Los Angeles

    Science.gov (United States)

    Henyey, Thomas L.; Fuis, Gary S.; Benthien, Mark L.; Burdette, Thomas R.; Christofferson, Shari A.; Clayton, Robert W.; Criley, Edward E.; Davis, Paul M.; Hendley, James W.; Kohler, Monica D.; Lutter, William J.; McRaney, John K.; Murphy, Janice M.; Okaya, David A.; Ryberg, Trond; Simila, Gerald W.; Stauffer, Peter H.

    1999-01-01

    La region de Los Angeles contiene una red de fallas activas, incluyendo muchas fallas por empuje que son profundas y no rompen la superficie de la tierra. Estas fallas ocultas incluyen la falla anteriormente desconocida que fue responsable por la devastacion que ocurrio durante el terremoto de Northridge en enero de 1994, el terremoto mas costoso en la historia de los Estados Unidos. El Experimento Sismico en la Region de Los Angeles (Los Angeles Region Seismic Experiment, LARSE), esta localizando los peligros ocultos de los terremotos debajo de la region de Los Angeles para mejorar la construccion de las estructuras que pueden apoyar terremotos que son inevitables en el futuro, y que ayudaran a los cientificos determinar donde occurira el sacudimento mas fuerte y poderoso.

  2. Teaching NMR spectra analysis with nmr.cheminfo.org.

    Science.gov (United States)

    Patiny, Luc; Bolaños, Alejandro; Castillo, Andrés M; Bernal, Andrés; Wist, Julien

    2018-06-01

    Teaching spectra analysis and structure elucidation requires students to get trained on real problems. This involves solving exercises of increasing complexity and when necessary using computational tools. Although desktop software packages exist for this purpose, nmr.cheminfo.org platform offers students an online alternative. It provides a set of exercises and tools to help solving them. Only a small number of exercises are currently available, but contributors are invited to submit new ones and suggest new types of problems. Copyright © 2018 John Wiley & Sons, Ltd.

  3. Efficient design of multituned transmission line NMR probes: the electrical engineering approach.

    Science.gov (United States)

    Frydel, J A; Krzystyniak, M; Pienkowski, D; Pietrzak, M; de Sousa Amadeu, N; Ratajczyk, T; Idzik, K; Gutmann, T; Tietze, D; Voigt, S; Fenn, A; Limbach, H H; Buntkowsky, G

    2011-01-01

    Transmission line-based multi-channel solid state NMR probes have many advantages regarding the cost of construction, number of RF-channels, and achievable RF-power levels. Nevertheless, these probes are only rarely employed in solid state-NMR-labs, mainly owing to the difficult experimental determination of the necessary RF-parameters. Here, the efficient design of multi-channel solid state MAS-NMR probes employing transmission line theory and modern techniques of electrical engineering is presented. As technical realization a five-channel ((1)H, (31)P, (13)C, (2)H and (15)N) probe for operation at 7 Tesla is described. This very cost efficient design goal is a multi port single coil transmission line probe based on the design developed by Schaefer and McKay. The electrical performance of the probe is determined by measuring of Scattering matrix parameters (S-parameters) in particular input/output ports. These parameters are compared to the calculated parameters of the design employing the S-matrix formalism. It is shown that the S-matrix formalism provides an excellent tool for examination of transmission line probes and thus the tool for a rational design of these probes. On the other hand, the resulting design provides excellent electrical performance. From a point of view of Nuclear Magnetic Resonance (NMR), calibration spectra of particular ports (channels) are of great importance. The estimation of the π/2 pulses length for all five NMR channels is presented. Copyright © 2011 Elsevier Inc. All rights reserved.

  4. Solid state NMR, basic theory and recent progress for quadrupole nuclei with half-integer spin

    International Nuclear Information System (INIS)

    Dieter, F.

    1998-01-01

    This review describes the basic theory and some recently developed techniques for the study of quadrupole nuclei with half integer spins in powder materials. The latter is connected to the introduction of the double rotation (DOR) by A. Samoson et al. (1) and to the introduction of the multiple quantum magic-angle spinning (MQ MAS) technique by L. Frydman et. al. (2). For integer spins, especially the solid-state deuterium magnetic resonance, we refer to the review of G.L. Hoatson and R.L. Vold: '' 2 H-NMR Spectroscopy of Solids and Liquid Crystals'' (3). For single crystals we refer to O. Kanert and M. Mehring: ''Static quadrupole effects in disordered cubic solids''(4) and we would like also to mention the ''classic'' review of M.H. Cohen and F. Reif: ''Quadrupole effects in NMR studies of solids'' (5). Some more recent reviews in the field under study are D. Freude and J. Haase ''Quadrupole effects in solid-state NMR'' (6). Ch. Jager: ''Satellite Transition Spectroscopy of Quadrupolar Nuclei'' (7) and B.F. Chmelka and J.W. Zwanziger: ''Solid State NMR Line Narrowing Methods for Quadrupolar Nuclei - Double Rotation and Dynamic-Angle Spinning'' (8). A survey of nuclear quadrupole frequency data published before the end of 1982 is given by H. Chihara and N. Nakamura in Landolt-Bornstein, Vol. 20 (9). Values of the chemical shift of quadrupole nuclei in solids can be found in books such as ''Multinuclear NMR'' edited by J. Mason (10). In section 9 of ref (6) some electric field gradient and chemical shift data published from 1983 to 1992 for the most studied quadrupole nuclei sup 27 Al, sup 23 Na, and sup 17 O are given

  5. Solid NMR study of lithium ions accommodated in various transition metal oxides

    International Nuclear Information System (INIS)

    Kanzaki, Yasushi; Suzuki, Noriko

    2008-01-01

    Solid NMR was used to elucidate the lithium accommodation/extraction reaction in various transition metal oxides. The first study was the lithium ion exchange reaction of titanium antimonic acid (TiSbA). The effect of hydration on the selectivity of lithium ion in the solid phase was examined using 7 Li NMR. The second study was the irreversible ion exchange behavior of HNbO 3 . The selectivity for the lithium ion and the irreversible behavior were examined using 1 H and 7 Li NMR. The third study was the isotope separation between 6 Li and 7 Li in various inorganic ion exchangers. The high isotope separation coefficient was ascribed to the degree of dehydration during the ion exchange reaction. The degree of dehydration was examined by 1 H and 7 Li NMR studies. The last study was determining the mechanism of the lithium accommodation/extraction reaction of λ-MnO 2 in an aqueous solution. The different paths between the accommodation and extraction and the formation of MnO 4- during the accommodation were determined by chemical analysis. The Knight shift in the 7 Li MAS-NMR spectra of Li 0.5 MnO 2 suggested the localization of the electron density on the lithium nuclei. An XPS study also suggested the presence of an electron density on the lithium nuclei. A pH-independent redox couple was assumed to account for the accommodation/extraction reaction of lithium ions, such as Li(I)/Li(0). (author)

  6. Mas Gusó: a Roman military Settlement in the suburbium of Emporiae

    Directory of Open Access Journals (Sweden)

    Josep Casas Genover

    2016-11-01

    Full Text Available Although the site of Mas Gusó (province of Girona has been interpreted as a Roman uilla, this is actually a public building. Its existence have to be contextualized within the frame of the structures established by the Roman authority for territorial control closely linked to the creation of a new road network and a tax collection system. We also analyse its survival until the 3rd century AD, which are closely related to the nearby city of Emporiae.

  7. A general assignment method for oriented sample (OS) solid-state NMR of proteins based on the correlation of resonances through heteronuclear dipolar couplings in samples aligned parallel and perpendicular to the magnetic field.

    Science.gov (United States)

    Lu, George J; Son, Woo Sung; Opella, Stanley J

    2011-04-01

    A general method for assigning oriented sample (OS) solid-state NMR spectra of proteins is demonstrated. In principle, this method requires only a single sample of a uniformly ¹⁵N-labeled membrane protein in magnetically aligned bilayers, and a previously assigned isotropic chemical shift spectrum obtained either from solution NMR on micelle or isotropic bicelle samples or from magic angle spinning (MAS) solid-state NMR on unoriented proteoliposomes. The sequential isotropic resonance assignments are transferred to the OS solid-state NMR spectra of aligned samples by correlating signals from the same residue observed in protein-containing bilayers aligned with their normals parallel and perpendicular to the magnetic field. The underlying principle is that the resonances from the same residue have heteronuclear dipolar couplings that differ by exactly a factor of two between parallel and perpendicular alignments. The method is demonstrated on the membrane-bound form of Pf1 coat protein in phospholipid bilayers, whose assignments have been previously made using an earlier generation of methods that relied on the preparation of many selectively labeled (by residue type) samples. The new method provides the correct resonance assignments using only a single uniformly ¹⁵N-labeled sample, two solid-state NMR spectra, and a previously assigned isotropic spectrum. Significantly, this approach is equally applicable to residues in alpha helices, beta sheets, loops, and any other elements of tertiary structure. Moreover, the strategy bridges between OS solid-state NMR of aligned samples and solution NMR or MAS solid-state NMR of unoriented samples. In combination with the development of complementary experimental methods, it provides a step towards unifying these apparently different NMR approaches. Copyright © 2011 Elsevier Inc. All rights reserved.

  8. Dynamic pulsed-field-gradient NMR

    CERN Document Server

    Sørland, Geir Humborstad

    2014-01-01

    Dealing with the basics, theory and applications of dynamic pulsed-field-gradient NMR NMR (PFG NMR), this book describes the essential theory behind diffusion in heterogeneous media that can be combined with NMR measurements to extract important information of the system being investigated. This information could be the surface to volume ratio, droplet size distribution in emulsions, brine profiles, fat content in food stuff, permeability/connectivity in porous materials and medical applications currently being developed. Besides theory and applications it will provide the readers with background knowledge on the experimental set-ups, and most important, deal with the pitfalls that are numerously present in work with PFG-NMR. How to analyze the NMR data and some important basic knowledge on the hardware will be explained, too.

  9. Effectiveness of FitoMas-E in the cultivation of chickpea under two soil moisture levels

    Directory of Open Access Journals (Sweden)

    Yanitza Meriño Hernández

    2018-01-01

    Full Text Available To evaluate the effect of FitoMas-E on the performance of the chickpea, in conditions of drought stress, was the objective of this investigation. An experiment was conducted in the Intensive Garden "Río de Guisa" in the municipality of Guisa during the period from November to February 2014. Four treatments were applied, distributed in a randomized block design with three repetitions, on a "Pardo mullido grisaceo" soil, comparing the application of FitoMas-E under two soil moisture regimes, with and without water stress. The yield of grain and its components were evaluated at the time of harvest maturity, to analyze the responses of these variables to the treatments applied. An analysis of variance was performed using the statistical package STASTISTICA version 8.0 for Windows and the means of the treatments were compared using the Tukey Multiple Range test. The variables that showed a greater response to the treatments imposed were the number of legumes per plant, number of seeds per plant, the mass of 100 seeds and the yield of grain, which ranged between 0.9 and 0.93 t ha-1 for the treatments 2 and 4 respectively. The results obtained in this research showed that the chickpea crop achieved the best productive indicators when the plants were under water stress conditions and received the application of FitoMas-E.

  10. Stanowisko badawcze do oceny efektów utwardzania mas ze szkłem wodnym

    Directory of Open Access Journals (Sweden)

    M. Stachowicz

    2012-12-01

    Full Text Available W pracy przedstawiono wyniki badań nad możliwością zastosowania nowego stanowiska badawczego do oceny, na podstawie końcowejzawartości wody, finalnego efektu utwardzania wybranymi metodami mas ze szkłem wodnym. Badania wykonano na innowacyjnym,mobilnym stanowisku mikrofalowej linii szczelinowej wykorzystującej zjawisko występowania fali stojącej w falowodzie. Badaniompoddano pięć mas sporządzonych z dostępnymi w handlu gatunkami szkła wodnego, które utwardzano trzema, wybranymi metodami:mikrofalową, klasyczną oraz w procesie CO2. Wykazano, na przykładzie mas ze szkłem wodnym, że prezentowane, mobilne stanowiskopomiarowe może, na podstawie określenia końcowej zawartości wody, służyć z powodzeniem do oceny ostatecznego efektu utwardzaniamas formierskich i rdzeniowych.

  11. An Inversion Recovery NMR Kinetics Experiment

    OpenAIRE

    Williams, Travis J.; Kershaw, Allan D.; Li, Vincent; Wu, Xinping

    2011-01-01

    A convenient laboratory experiment is described in which NMR magnetization transfer by inversion recovery is used to measure the kinetics and thermochemistry of amide bond rotation. The experiment utilizes Varian spectrometers with the VNMRJ 2.3 software, but can be easily adapted to any NMR platform. The procedures and sample data sets in this article will enable instructors to use inversion recovery as a laboratory activity in applied NMR classes and provide research students with a conveni...

  12. NMR in structure-based drug design.

    Science.gov (United States)

    Carneiro, Marta G; Ab, Eiso; Theisgen, Stephan; Siegal, Gregg

    2017-11-08

    NMR spectroscopy is a powerful technique that can provide valuable structural information for drug discovery endeavors. Here, we discuss the strengths (and limitations) of NMR applications to structure-based drug discovery, highlighting the different levels of resolution and throughput obtainable. Additionally, the emerging field of paramagnetic NMR in drug discovery and recent developments in approaches to speed up and automate protein-observed NMR data collection and analysis are discussed. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

  13. NMR spectroscopy using liquid crystal solvents

    CERN Document Server

    Emsley, JW

    2013-01-01

    NMR Spectroscopy using Liquid Crystal Solvents covers the importance of using a liquid crystal solvent in NMR to derive nuclear dipolar spin-spin coupling constants. This book is composed of ten chapters, and begins with a brief description of the features and benefits of liquid crystal in NMR spectroscopic analysis. The succeeding chapters deal with the mode of operation of nuclear spin Hamiltonian for partially oriented molecules and the analysis of NMR spectra of partially oriented molecules, as well as the determination of rigid molecule structure. These topics are followed by discussions

  14. Solution NMR structure determination of proteins revisited

    International Nuclear Information System (INIS)

    Billeter, Martin; Wagner, Gerhard; Wuethrich, Kurt

    2008-01-01

    This 'Perspective' bears on the present state of protein structure determination by NMR in solution. The focus is on a comparison of the infrastructure available for NMR structure determination when compared to protein crystal structure determination by X-ray diffraction. The main conclusion emerges that the unique potential of NMR to generate high resolution data also on dynamics, interactions and conformational equilibria has contributed to a lack of standard procedures for structure determination which would be readily amenable to improved efficiency by automation. To spark renewed discussion on the topic of NMR structure determination of proteins, procedural steps with high potential for improvement are identified

  15. NMR studies of isotopically labeled RNA

    Energy Technology Data Exchange (ETDEWEB)

    Pardi, A. [Univ. of Colorado, Boulder, CO (United States)

    1994-12-01

    In summary, the ability to generate NMR quantities of {sup 15}N and {sup 13}C-labeled RNAs has led to the development of heteronuclear multi-dimensional NMR techniques for simplifying the resonance assignment and structure determination of RNAs. These methods for synthesizing isotopically labeled RNAs are only several years old, and thus there are still relatively few applications of heteronuclear multi-dimensional NMR techniques to RNA. However, given the critical role that RNAs play in cellular function, one can expect to see an increasing number of NMR structural studies of biologically active RNAs.

  16. Ligand-receptor Interactions by NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Novak. P.

    2008-04-01

    Full Text Available Today NMR spectroscopy is a method of choice for elucidation of interactions between biomolecules and the potential ligands. Knowledge on these interactions is an essential prerequisite for the rational drug design. The most important contribution of NMR to drug design a few years ago was the 3D structure determination of proteins. Besides delivering the 3D structures of the free proteins as a raw material for the modeling studies on ligand binding, NMR can directly yield valuable experimental data on the biologically important protein-ligand complexes. In addition to X-ray diffraction, NMR spectroscopy can provide information on the internal protein dynamics ordynamics of intermolecular interactions. Changes in NMR parameters allow us to detect ("SAR by NMR" and quantitatively determine binding affinities (titration, diffusion NMR experiments, etc. of potential ligands. Also, it is possible to determine the binding site and conformations of ligands, receptors and receptor-ligand complexes with the help of NMR methods such as tr-NOESY. Epitopes or functional groups responsible for binding of ligands to the receptor can be identified by employing STD or WaterLOGSY experiments. In this review are described some of the most frequent NMR methods for the characterization of the interactions between biomolecules and ligands, together with their advantages and disadvantages.

  17. NMR characterization of pituitary tumors

    International Nuclear Information System (INIS)

    Osbakken, M.; Gonzales, J.; Page, R.

    1984-01-01

    Twelve patients (5 male, 7 female, mean age 37.9 +- 20) with pituitary tumors were extensively evaluated with NMR imaging using a 1.5K gauss resistive magnet. Saturation recovery (SR), inversion recovery (IR) and spin echo (SE) pulse sequences were used for qualitative characterization of the lesions. T/sub 1/ calculations were also performed for brain and pituitary. Tumor histology and endocrine status were correlated with NMR data. All tumors were large with suprasellar extension (6 with prolactin secretion, 6 without). Pituitary T/sub 1/'s ranged from .2 to .64, the mean T/sub 1/ being longer than that of brain (Brain = .4 +- .04; Pit = .48 +- .14). 3 patients with histological evidence of homogeneous adenomas had long T/sub 1/'s (0.58 +- .05). 3 patients with evidence of recent or old hemorhage into the pituitary had much shorter T/sub 1/'s (0.29 +- .12). There was no relationship between prolactin secretion and T/sub 1/. Qualitative T/sub 1/ and T/sub 2/ information can be obtained by using a combination of SR, IR, and SE images. Using this method in the patients, homogeneous adenomas had similar T/sub 1/'s and longer T/sub 2/'s compared to the brain, while patients with bleeds had shorter T/sub 1/'s and T/sub 2/'s. Image T/sub 1/ characteristics correlated well with the calculated T/sub 1/ values. The range of T/sub 1/ (and potentially T/sub 2/) values which occur in apparently similar lesions are most likely due to anatomical and pathophysiological variations in these lesions. It may be ultimately possible to separate different types of pathological processes based on NMR image T/sub 1/ and T/sub 2/ characteristics after careful comparative studies of NMR and histological data are completed. The combination of calculated T/sub 1/ and T/sub 2/ with image T/sub 1/ and T/sub 2/ information may also be useful in further characterization of lesions

  18. Short recovery time NMR probe

    International Nuclear Information System (INIS)

    Ramia, M.E.; Martin, C.A.; Jeandrevin, S.

    2011-01-01

    A NMR probe for low frequency and short recovery time is presented in this work. The probe contains the tuning circuit, diode expanders and quarter wavelength networks to protect the receiver from both the amplifier noise and the coil ringing following the transmitter power pulse. It also possesses a coil damper which is activated by of non active components. The probe performance shows a recovery time of about of 15μs a sensitive Q factor reduction and an increase of the signal to noise ratio of about 68% during the reception at a work frequency of 2 MHz. (author)

  19. Carbon-13 solid state NMR studies in the aromatization of residual coals from hydropyrolised cellulose; Estudo por {sup 13} C RMN em estado solido da aromatizacao em carvoes residuais de celulose hidropirolisada

    Energy Technology Data Exchange (ETDEWEB)

    Rocha, J.D.; Luengo, C.A. [Universidade Estadual de Campinas, SP (Brazil). Inst. de Fisica; Snape, C.A. [Dept. Pure and Apllied Chemistry, Glasgow (United Kingdom)

    1997-12-31

    Pure cellulose was pyrolyzed is a fixed-bed reactor under hydrogen pressure (hydropyrolysis). Residual chars were collected and analysed by solid state nmr {sup 13} C (CP-MAS) and elemental. Hydrophyrolysis parameters such as final temperature in the range of 300 to 520 deg C and hydrogen pressure from 5 to 100 atm gave different char samples. CP-MAS spectra were obtained in a BRUKER MSL-100 spectrometer. The results showed that the aromatic and aliphatic fractions had strong dependence with temperature and no influence with pressure. Elemental analysis indicated the carbon content increased more with temperature than the pressure increasing. (author) 6 refs., 2 figs., 2 tabs.

  20. Sensitivity and Resolution Enhanced Solid-State NMR for Paramagnetic Systems and Biomolecules under Very Fast Magic Angle Spinning

    KAUST Repository

    Parthasarathy, Sudhakar

    2013-09-17

    Recent research in fast magic angle spinning (MAS) methods has drastically improved the resolution and sensitivity of NMR spectroscopy of biomolecules and materials in solids. In this Account, we summarize recent and ongoing developments in this area by presenting (13)C and (1)H solid-state NMR (SSNMR) studies on paramagnetic systems and biomolecules under fast MAS from our laboratories. First, we describe how very fast MAS (VFMAS) at the spinning speed of at least 20 kHz allows us to overcome major difficulties in (1)H and (13)C high-resolution SSNMR of paramagnetic systems. As a result, we can enhance both sensitivity and resolution by up to a few orders of magnitude. Using fast recycling (∼ms/scan) with short (1)H T1 values, we can perform (1)H SSNMR microanalysis of paramagnetic systems on the microgram scale with greatly improved sensitivity over that observed for diamagnetic systems. Second, we discuss how VFMAS at a spinning speed greater than ∼40 kHz can enhance the sensitivity and resolution of (13)C biomolecular SSNMR measurements. Low-power (1)H decoupling schemes under VFMAS offer excellent spectral resolution for (13)C SSNMR by nominal (1)H RF irradiation at ∼10 kHz. By combining the VFMAS approach with enhanced (1)H T1 relaxation by paramagnetic doping, we can achieve extremely fast recycling in modern biomolecular SSNMR experiments. Experiments with (13)C-labeled ubiquitin doped with 10 mM Cu-EDTA demonstrate how effectively this new approach, called paramagnetic assisted condensed data collection (PACC), enhances the sensitivity. Lastly, we examine (13)C SSNMR measurements for biomolecules under faster MAS at a higher field. Our preliminary (13)C SSNMR data of Aβ amyloid fibrils and GB1 microcrystals acquired at (1)H NMR frequencies of 750-800 MHz suggest that the combined use of the PACC approach and ultrahigh fields could allow for routine multidimensional SSNMR analyses of proteins at the 50-200 nmol level. Also, we briefly discuss the

  1. Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR

    NARCIS (Netherlands)

    Van Der Schot, Gijs; Bonvin, Alexandre M J J

    We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on

  2. Nano-mole scale sequential signal assignment by 1 H-detected protein solid-state NMR

    KAUST Repository

    Wang, Songlin; Parthasarathy, Sudhakar; Xiao, Yiling; Nishiyama, Yusuke; Long, Fei; Matsuda, Isamu; Endo, Yuki; Nemoto, Takahiro; Yamauchi, Kazuo; Asakura, Tetsuo; Takeda, Mitsuhiro; Terauchi, Tsutomu; Kainosho, Masatsune; Ishii, Yoshitaka

    2015-01-01

    We present a 3D 1H-detected solid-state NMR (SSNMR) approach for main-chain signal assignments of 10-100 nmol of fully protonated proteins using ultra-fast magic-angle spinning (MAS) at ∼80 kHz by a novel spectral-editing method, which permits drastic spectral simplification. The approach offers ∼110 fold time saving over a traditional 3D 13C-detected SSNMR approach. This journal is © The Royal Society of Chemistry 2015.

  3. Fluorine dynamics in BaF2 superionic conductors investigated by NMR

    International Nuclear Information System (INIS)

    Gumann, Patryk

    2008-01-01

    In this work the dynamics of fluorine in solid-state electrolytes having BaF 2 -structure was investigated using three different NMR-methods: field cycling relaxometry, lineshape analysis, and static field gradient NMR. For this purpose a pure BaF 2 crystal, as well as crystals doped with trivalent impurities (LaF 3 ), were studied as a function of temperature. Using MAS NMR it was possible to identify two lines in Ba 0.9 La 0.1 F 2.1 having different chemical shift, and to refer them to the modified crystal structure. On this basis a model for the fluorine lineshape has been developed, taking into account three motional processes characterized by their correlation times. It includes jump diffusion of the fluorine ions among equivalent sites within two crystallographically distinct sublattices, and inter-lattice exchange processes. By measuring frequency and temperature-dependent spin lattice relaxation times, it was possible to gain information about fluorine dynamics on microscopic length scales. An attempt was also made to analyze the data for pure BaF 2 and low admixture concentration samples with a non-exponential correlation function. (orig.)

  4. Fluorine dynamics in BaF{sub 2} superionic conductors investigated by NMR

    Energy Technology Data Exchange (ETDEWEB)

    Gumann, Patryk

    2008-07-01

    In this work the dynamics of fluorine in solid-state electrolytes having BaF{sub 2}-structure was investigated using three different NMR-methods: field cycling relaxometry, lineshape analysis, and static field gradient NMR. For this purpose a pure BaF{sub 2} crystal, as well as crystals doped with trivalent impurities (LaF{sub 3}), were studied as a function of temperature. Using MAS NMR it was possible to identify two lines in Ba{sub 0.9}La{sub 0.1}F{sub 2.1} having different chemical shift, and to refer them to the modified crystal structure. On this basis a model for the fluorine lineshape has been developed, taking into account three motional processes characterized by their correlation times. It includes jump diffusion of the fluorine ions among equivalent sites within two crystallographically distinct sublattices, and inter-lattice exchange processes. By measuring frequency and temperature-dependent spin lattice relaxation times, it was possible to gain information about fluorine dynamics on microscopic length scales. An attempt was also made to analyze the data for pure BaF{sub 2} and low admixture concentration samples with a non-exponential correlation function. (orig.)

  5. Tungsten(VI) Carbyne/Bis(carbene) Tautomerization Enabled by N-Donor SBA15 Surface Ligands: A Solid-State NMR and DFT Study

    KAUST Repository

    Bendjeriou-Sedjerari, Anissa

    2016-08-11

    Designing supported well-defined bis(carbene) complexes remains a key challenge in heterogeneous catalysis. The reaction of W(CtBu)(CH(2)tBu)(3) with amine-modified mesoporous SBA15 silica, which has vicinal silanol/silylamine pairs [(SiOH)(SiNH2)], leads to [(SiNH2-)(SiO-)W(CHtBu)(CH(2)tBu)(2)] and [(SiNH2-)(SiO-)W(=CHtBu)(2)(CH(2)tBu). Variable temperature, H-1-H-1 2D double-quantum, H-1-C-13 HETCOR, and HETCOR with spin diffusion solid-state NMR spectroscopy demonstrate tautomerization between the alkyl alkylidyne and the bis(alkylidene) on the SBA15 surface. Such equilibrium is possible through the coordination of W to the surface [(Si-OH)(Si-NH2)] groups, which act as a [N,O] pincer ligand. DFT calculations provide a rationalization for the surface-complex tautomerization and support the experimental results. This direct observation of such a process shows the strong similarity between molecular mechanisms in homogeneous and heterogeneous catalysis. In propane metathesis (at 150 degrees C), the tungsten bis(carbene) tautomer is favorable, with a turnover number (TON) of 262. It is the highest TON among all the tungsten alkyl-supported catalysts.

  6. Tungsten(VI) Carbyne/Bis(carbene) Tautomerization Enabled by N-Donor SBA15 Surface Ligands: A Solid-State NMR and DFT Study

    KAUST Repository

    Bendjeriou-Sedjerari, Anissa; Sofack-Kreutzer, Julien; Minenkov, Yury; Abou-Hamad, Edy; Hamzaoui, Bilel; Werghi, Baraa; Anjum, Dalaver H.; Cavallo, Luigi; Huang, Kuo-Wei; Basset, Jean-Marie

    2016-01-01

    Designing supported well-defined bis(carbene) complexes remains a key challenge in heterogeneous catalysis. The reaction of W(CtBu)(CH(2)tBu)(3) with amine-modified mesoporous SBA15 silica, which has vicinal silanol/silylamine pairs [(SiOH)(SiNH2)], leads to [(SiNH2-)(SiO-)W(CHtBu)(CH(2)tBu)(2)] and [(SiNH2-)(SiO-)W(=CHtBu)(2)(CH(2)tBu). Variable temperature, H-1-H-1 2D double-quantum, H-1-C-13 HETCOR, and HETCOR with spin diffusion solid-state NMR spectroscopy demonstrate tautomerization between the alkyl alkylidyne and the bis(alkylidene) on the SBA15 surface. Such equilibrium is possible through the coordination of W to the surface [(Si-OH)(Si-NH2)] groups, which act as a [N,O] pincer ligand. DFT calculations provide a rationalization for the surface-complex tautomerization and support the experimental results. This direct observation of such a process shows the strong similarity between molecular mechanisms in homogeneous and heterogeneous catalysis. In propane metathesis (at 150 degrees C), the tungsten bis(carbene) tautomer is favorable, with a turnover number (TON) of 262. It is the highest TON among all the tungsten alkyl-supported catalysts.

  7. Validation of interventional fiber optic spectroscopy with MR Spectroscopy, MAS-NMR spectroscopy, high-performance thin-layer chromatography, and histopathology for accurate hepatic fat quantification

    NARCIS (Netherlands)

    Nachabé, R.; Hoorn, J.W.A. van der; Molengraaf, R. van de; Lamerichs, R.; Pikkemaat, J.; Sio, C.F.; Hendriks, B.H.W.; Sterenborg, H.J.C.M.

    2012-01-01

    Objectives: To validate near-infrared (NIR)-based optical spectroscopy measurements of hepatic fat content using a minimally invasive needle-like probe with integrated optical fibers, enabling real-time feedback during percutaneous interventions. The results were compared with magnetic resonance

  8. 119Sn MAS NMR Study of Probe Molecules Interaction with Sn-BEA: The Origin of Penta- and Hexacoordinated Tin Formation

    DEFF Research Database (Denmark)

    Yakimov, Alexander V.; G. Kolyagin, Yury; Tolborg, Søren

    2016-01-01

    and weak Lewis acidity, respectively. The adsorption of acetonitrile and methanol resulted in observation of pentacoordinated tin species, due to the formation of 1:1 adsorption complexes over both Sn-sites. Water adsorption led first to formation of pentacoordinated tin species, which were further...... by the formation of pentacoordinated Sn species in the case of weak sites and hexacoordinated Sn over sites with strong Lewis acidity, pointing to the possibility of dissociative adsorption of secondary alcohols over strong Sn-sites....

  9. Deactivation by polysiloxane and phenyl containing disilazane : a 29Si CP-MAS NMR study after the formation of polysiloxane chains at the surface

    NARCIS (Netherlands)

    Hetem, M.J.J.; Rutten, G.A.F.M.; Ven, van de L.J.M.; Haan, de J.W.; Cramers, C.A.M.G.

    1988-01-01

    A high degree of deactivation of glass and fused-silica capillary column walls is attainable by means of high temperature silylation (HTS) with or without a preceding leaching process. HTS with a phenyl containing disilazane, diphenyltetramethyldisilazane (DPTMDS), and polydimethylsiloxane (PDMS)

  10. Evaluation of thermoplastic starch/MMT nanocomposites by nuclear magnetic resonance (NMR); Avaliacao de nanocompositos de amido termoplastico e argila por RMN

    Energy Technology Data Exchange (ETDEWEB)

    Schlemmer, D.; Rodrigues, Tiago C.A.F.; Resck, I.S.; Sales, M.J.A., E-mail: danielas@unb.b [Universidade de Brasilia (LabPol/UnB), DF (Brazil). Inst. de Quimica. Lab. de Pesquisa em Polimeros

    2010-07-01

    Starch has been studied for replace petrochemical plastics for short shelf life. However, the starch films have limitations: sensitivity to moisture and poor mechanical strength. This can be improved by incorporating loads such as montmorillonite, forming nanocomposites. Nanocomposites were prepared with 1, 3, 5 and 10% of montmorillonite, using vegetable oils of Brazilian Cerrado as plasticizers. The NMR spectra of oils are similar, but the intensities of the signals varying with the proportion of fatty acids. The molar mass of the oils was also calculated by NMR. The spectrum of CP/MAS {sup 13}C NMR for starch presented a duplet in 97 and 98 ppm, on the amorphous domains of C-1, indicating a crystal type A. The spectra of the nanocomposites are similar to those of starch and oils. No new peaks appear, suggesting that there are no strong chemical bonds between components. (author)

  11. 1H-NMR urinalysis

    International Nuclear Information System (INIS)

    Yamamoto, Hideaki; Yamaguchi, Shuichi

    1988-01-01

    In an effort to examine the usefulness of 1 H-nuclear magnetic resonance (NMR) urinalysis in the diagnosis of congenital metabolic disorders, 70 kinds of urinary metabolites were analysed in relation to the diagnosis of inborn errors of amino acid and organic acid disorders. Homogated decoupling (HMG) method failed to analyze six metabolites within the undetectable range. When non-decoupling method (NON), in which the materials are dissolved in dimethyl sulfoxide, was used, the identification of signals became possible. The combination of HMG and NON methods was, therefore, considered to identify all of the metabolites. When the urine samples, which were obtained from patients with hyperglycerolemia, hyperornithinemia, glutaric acidemia type II, or glycerol kinase deficiency, were analysed by using both HMG and NON methods, abnormally increased urinary metabolites were detected. 1 H-NMR urinalysis, if used in the combination of HMG and NON methods, may allow simultanenous screening of inborn errors of metabolism of amino acid and organic acid disorders. (Namekawa, K.)

  12. Early history of NMR at Los Alamos

    International Nuclear Information System (INIS)

    Jackson, J.A.

    1985-11-01

    Nuclear magnetic resonance (NMR) spectroscopy has developed into an important research tool in chemistry. More recently, NMR imaging and in vivo spectroscopy promise to produce a revolution in medicine and biochemistry. Early experiments at Los Alamos led to DOE programs involving stable isotopes of importance to biology and to medicine. These events are briefly recounted. 2 refs

  13. Characterization of natural bentonite by NMR

    International Nuclear Information System (INIS)

    Leite, Sidnei Q.M.; Dieguez, Lidia C.; Menezes, Sonia M.C.; San Gil, Rosane A.S.

    1993-01-01

    Solid state NMR as well as several other instrumental chemical analysis techniques were used in order to characterize two natural occurring bentonite. The methodology is described. The NMR spectra, together with the other used techniques suggest that the observed differences are due to iron inclusions in tetrahedral and octahedral sites

  14. Using Cloud Storage for NMR Data Distribution

    Science.gov (United States)

    Soulsby, David

    2012-01-01

    An approach using Google Groups as method for distributing student-acquired NMR data has been implemented. We describe how to configure NMR spectrometer software so that data is uploaded to a laboratory section specific Google Group, thereby removing bottlenecks associated with printing and processing at the spectrometer workstation. Outside of…

  15. NMR studies of the structure of glasses

    International Nuclear Information System (INIS)

    Bray, P.J.; Gravina, S.J.; Stallworth, P.E.; Szu, S.P.; Jianhui Zhong

    1988-01-01

    Earlier continuous wave (CW) NMR studies of chemical bonding and structure in glasses are summarized. Examples are given of this use of the quadrupolar interaction and chemical shift to obtain structural information. New NMR data and analyses are presented for alkali borate and gallate glasses. Extensions to other elements (e.g. molybdenum, lanthanum) are suggested. 44 refs. (author)

  16. An Inversion Recovery NMR Kinetics Experiment

    Science.gov (United States)

    Williams, Travis J.; Kershaw, Allan D.; Li, Vincent; Wu, Xinping

    2011-01-01

    A convenient laboratory experiment is described in which NMR magnetization transfer by inversion recovery is used to measure the kinetics and thermochemistry of amide bond rotation. The experiment utilizes Varian spectrometers with the VNMRJ 2.3 software, but can be easily adapted to any NMR platform. The procedures and sample data sets in this…

  17. Selective sensitivity enhancement in FT-NMR

    International Nuclear Information System (INIS)

    Farrar, T.C.

    1987-01-01

    In this article the basic two-spin nuclear magnetic resonance (NMR) experiment and the new sensitivity enhancement experiments are reviewed. In part two of this two-part series an overview of two-dimensional NMR experiments will be presented. Part two will appear in the June 1 issue of Analytical Chemistry

  18. 2D NMR studies of biomolecules

    International Nuclear Information System (INIS)

    Lamerichs, R.M.J.N.

    1989-01-01

    The work described in this thesis comprises two related subjects. The first part describes methods to derive high-resolution structures of proteins in solution using two-dimensional (2-D) NMR. The second part describes 2-D NMR studies on the interaction between proteins and DNA. (author). 261 refs.; 52 figs.; 23 tabs

  19. Synthesis and NMR Elucidation of Novel Pentacycloundecane ...

    African Journals Online (AJOL)

    Herein we report the synthesis and NMR elucidation of five novel pentacycloundecane (PCU)-derived short peptides as potential HIV protease inhibitors. 1H and 13C spectral analysis show major overlapping of methine resonance of the PCU 'cage' thereby making it extremely difficult to assign the NMR signals. Attachment ...

  20. Development and applications of quantitative NMR spectroscopy

    International Nuclear Information System (INIS)

    Yamazaki, Taichi

    2016-01-01

    Recently, quantitative NMR spectroscopy has attracted attention as an analytical method which can easily secure traceability to SI unit system, and discussions about its accuracy and inaccuracy are also started. This paper focuses on the literatures on the advancement of quantitative NMR spectroscopy reported between 2009 and 2016, and introduces both NMR measurement conditions and actual analysis cases in quantitative NMR. The quantitative NMR spectroscopy using an internal reference method enables accurate quantitative analysis with a quick and versatile way in general, and it is possible to obtain the precision sufficiently applicable to the evaluation of pure substances and standard solutions. Since the external reference method can easily prevent contamination to samples and the collection of samples, there are many reported cases related to the quantitative analysis of biologically related samples and highly scarce natural products in which NMR spectra are complicated. In the precision of quantitative NMR spectroscopy, the internal reference method is superior. As the quantitative NMR spectroscopy widely spreads, discussions are also progressing on how to utilize this analytical method as the official methods in various countries around the world. In Japan, this method is listed in the Pharmacopoeia and Japanese Standard of Food Additives, and it is also used as the official method for purity evaluation. In the future, this method will be expected to spread as the general-purpose analysis method that can ensure traceability to SI unit system. (A.O.)