Science.gov

Sample records for carbon-13 nuclear spin

  1. Characterization of high-tannin fractions from humus by carbon-13 cross-polarization and magic-angle spinning nuclear magnetic resonance.

    PubMed

    Lorenz, Klaus; Preston, Caroline M

    2002-01-01

    Condensed tannins can be found in various parts of many plants. Unlike lignin there has been little study of their fate as they enter the soil organic matter pool and their influence on nutrient cycling, especially through their protein-binding properties. We extracted and characterized tannin-rich fractions from humus collected in 1998 from a black spruce [Picea mariana (Mill.) Britton et al.] forest in Canada where a previous study (1995) showed high levels (3.8% by weight) of condensed tannins. A reference tannin purified from black spruce needles was characterized by solution 13C nuclear magnetic resonance (NMR) as a pure procyanidin with mainly cis stereochemistry and an average chain length of four to five units. The colorimetric proanthocyanidin (PA) assay, standardized against the black spruce tannin, showed that both extracted humus fractions had higher tannin contents than the original humus (2.84% and 11.17% vs. 0.08%), and accounted for 32% of humus tannin content. Consistent with the results from the chemical assay, the aqueous fraction showed higher tannin signals in the 13C cross-polarization and magic-angle spinning (CPMAS) NMR spectrum than the emulsified one. As both tannin-rich humus fractions were depleted in N and high in structures derived from lignin and cutin, they did not have properties consistent with recaldtrant tannin-protein complexes proposed as a mechanism for N sequestration in humus. Further studies are needed to establish if tannin-protein structures in humus can be detected or isolated, or if tannins contribute to forest management problems observed in these ecosystems by binding to and slowing down the activity of soil enzymes. PMID:11931430

  2. The first observation of Carbon-13 spin noise spectra

    PubMed Central

    Schlagnitweit, Judith; Müller, Norbert

    2012-01-01

    We demonstrate the first 13C NMR spin noise spectra obtained without any pulse excitation by direct detection of the randomly fluctuating noise from samples in a cryogenically cooled probe. Noise power spectra were obtained from 13C enriched methanol and glycerol samples at 176 MHz without and with 1H decoupling, which increases the sensitivity without introducing radio frequency interference with the weak spin noise. The multiplet amplitude ratios in 1H coupled spectra indicate that, although pure spin noise prevails in these spectra, the influence of absorbed circuit noise is still significant at the high concentrations used. In accordance with the theory heteronuclear Overhauser enhancements are absent from the 1H-decoupled 13C spin noise spectra. PMID:23041799

  3. In vivo determination of the pyridine nucleotide reduction charge by carbon-13 nuclear magnetic resonance spectroscopy

    SciTech Connect

    Unkefer, C.J.; Blazer, R.M.; London, R.E.

    1983-10-07

    An intracellular coenzyme has been observed by carbon-13 nuclear magnetic resonance spectroscopy. The pyridine nucleotides in Escherichia coli were specifically labeled with carbon-13 from the biosynthetic precursor, nicotinic acid. The intracellular redox status and metabolic transformations of the pyridine nucleotides were examined under a variety of conditions. A highly reduced nicotinamide adenine dinucleotide pool was observed under anaerobic conditions only in cells that were cultured aerobically on glycerol.

  4. Nitrogen-15 and carbon-13 nuclear magnetic resonance of reduced flavins. Comparative study with oxidized flavins.

    PubMed

    Kawano, K; Ohishi, N; Suzuki, A T; Kyogoku, Y; Yagi, K

    1978-09-01

    Nitrogen-15 and carbon-13 nuclear magnetic resonance spectra of the fully reduced form of flavin were studied with riboflavin tetrabutyrate (RBUT), an organic solvent-soluble derivative of riboflavin. For the measurement of 15N resonances, 99% enriched [1,3-15N]RBUT and [1,3,5-15N]RBUT wwere synthesized. In order to assign the 13C resonances, 90% enriched [2-13C]RBUT, [4a-13C]RBUT, [4,10a-13C]RBUT, and [8-2H3]RBUT were employed. The upfield shift of N(5) resonance upon reduction was remarkable (286 ppm), while the N(1) signal moved only by 79 ppm. The one-bond 15N-H spin-spin coupling constant 1J[15N(5)-H] of the reduced RBUT was smaller than its 1J[15N(1)-H] and 1J[15N(3)-H]. These observations indicate that N(5) changed into sp3 hybridization upon reduction and lost the character of planar nitrogen. Most of the 13C nuclei of the reduced form resonated at higher field than did those of the oxidized form, which is well explained by the increase in pi-electron densities. Among the 13C resonances, the upfield shift of C(4a) was remarkable (32 ppm), which explains the reactivity of C(4a) in oxygen flavoprotein complexation. 13C--15N spin-spin coupling constants were obtained from the measurements of 13C magnetic resonance of 15N-enriched RBUT. The values of the one-bond 13C--15N coupling constants increased markedly with protonation at N(1) and N(5) upon reduction. PMID:698202

  5. Nuclear spin circular dichroism

    SciTech Connect

    Vaara, Juha; Rizzo, Antonio; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia

    2014-04-07

    Recent years have witnessed a growing interest in magneto-optic spectroscopy techniques that use nuclear magnetization as the source of the magnetic field. Here we present a formulation of magnetic circular dichroism (CD) due to magnetically polarized nuclei, nuclear spin-induced CD (NSCD), in molecules. The NSCD ellipticity and nuclear spin-induced optical rotation (NSOR) angle correspond to the real and imaginary parts, respectively, of (complex) quadratic response functions involving the dynamic second-order interaction of the electron system with the linearly polarized light beam, as well as the static magnetic hyperfine interaction. Using the complex polarization propagator framework, NSCD and NSOR signals are obtained at frequencies in the vicinity of optical excitations. Hartree-Fock and density-functional theory calculations on relatively small model systems, ethene, benzene, and 1,4-benzoquinone, demonstrate the feasibility of the method for obtaining relatively strong nuclear spin-induced ellipticity and optical rotation signals. Comparison of the proton and carbon-13 signals of ethanol reveals that these resonant phenomena facilitate chemical resolution between non-equivalent nuclei in magneto-optic spectra.

  6. SUBSTITUENT EFFECTS AND ADDITIVITY IN THE CARBON-13 NUCLEAR MAGNETIC RESONANCE SPECTRA OF CHLORINATED NAPHTHALENES AND THEIR CHLORINATED NAPHTHOL METABOLITES

    EPA Science Inventory

    Carbon-13 and proton nuclear magnetic resonance spectra were obtained for 12 chlorinated naphthalenes and six chlorinated naphthols, some of which are metabolites of the naphthalenes. The validity of the use of additivity of chlorine and hydroxyl substituent effects to predict 13...

  7. Characterization of the International Humic Substances Society standard and reference fulvic and humic acids by solution state carbon-13 (13C) and hydrogen-1 (1H) nuclear magnetic resonance spectrometry

    USGS Publications Warehouse

    Thorn, Kevin A.; Folan, Daniel W.; MacCarthy, Patrick

    1989-01-01

    Standard and reference samples of the International Humic Substances Society have been characterized by solution state carbon-13 and hydrogen-1 nuclear magnetic resonance (NMR) spectrometry. Samples included the Suwannee River, soil, and peat standard fulvic and humic acids, the Leonardite standard humic acid, the Nordic aquatic reference fulvic and humic acids, and the Summit Hill soil reference humic acid. Aqueous-solution carbon-13 NMR analyses included the measurement of spin-lattice relaxation times, measurement of nuclear Overhauser enhancement factors, measurement of quantitative carbon distributions, recording of attached proton test spectra, and recording of spectra under nonquantitative conditions. Distortionless enhancement by polarization transfer carbon-13 NMR spectra also were recorded on the Suwannee River fulvic acid in deuterated dimethyl sulfoxide. Hydrogen-1 NMR spectra were recorded on sodium salts of the samples in deuterium oxide. The carbon aromaticities of the samples ranged from 0.24 for the Suwannee River fulvic acid to 0.58 for the Leonardite humic acid.

  8. Carbon-13 nuclear magnetic resonance study on poly(ethylacrylate-co-sodium acrylate) ionomer

    NASA Astrophysics Data System (ADS)

    Lim, Ae Ran; Kwark, Young-Je; Kim, Joon-Seop

    2003-12-01

    The poly(ethylacrylate) (PEA) homopolymer and poly(ethylacrylate-co-sodium acrylate) ionomer that contain 8.4 mol % ionic groups (PEANa-8.4) were studied by 13C using cross polarization and magic angle spinning nuclear magnetic resonance (CP/MAS NMR). The 13C spin-lattice relaxation times in a rotating frame, T1ρ, were measured as functions of the temperature. Using these T1ρ spin-lattice relaxation times, we addressed the chain mobility, correlation time, and activation energy for carbon of the PEA homopolymer and the PEANa-8.4 ionomer. We found that the molecular motion in the PEA homopolymer needed a higher activation energy than that in the PEANa-8.4 ionomer. In addition, we observed that motion of the 1-methyl carbons in the PEANa-8.4 ionomer was distinctly different from that in the PEA homopolymer: the value of T1ρ for 1-methyl carbon is ascribed to stronger interactions between the polymer chains in the homopolymer.

  9. Natural abundance carbon 13 nuclear magnetic resonance spectroscopy of antifreeze glycoproteins

    SciTech Connect

    Berman, E.; Allerhand, A.; DeVries, A.L.

    1980-05-25

    Natural abundance /sup 13/C NMR spectroscopy (at 67.9 MHz) is used to study an aqueous solution of the antifreeze glycoproteins 3 to 6 from the Antarctic cod. Assignments of resonances to specific carbons of the known Ala-Ala-(..beta..Gal-(1 ..-->.. 3)-..cap alpha..-N-acetylgalactosamine)Thr repeating unit are presented. Some of the carbons of the proline residues of glycoprotein 6 are also identified. Spin-lattice relaxation times (at 30/sup 0/C), linewidths (at 35/sup 0/C), nuclear Overhauser enhancements (at 35/sup 0/C), and the temperature dependence of chemical shifts (from 0/sup 0/ to 75/sup 0/C) all strongly suggest that these antifreeze glycoproteins are predominantly or entirely flexible random coil polymers.

  10. Carbon-13 nuclear magnetic resonance spectra of potassium (ethylenediaminetetraacetato)cobaltate(III) in organic solvents

    SciTech Connect

    Taura, Toshiaki

    1988-08-10

    The carbon-13 NMR spectra of the (Co(edta))/sup /minus// (edta = ethylenediaminetetraacetate) anion were observed in water and a variety of organic solvents: ethylene glycol, methanol, formamide, ethanol, 2-propanol, chloroform, dichloromethane, dimethyl sulfoxide, acetonitrile, dimethylformamide, benzonitrile, and dimethylacetamide. The spectra in organic solvents were obtained after 1-2-h accumulations for the concentrated solutions (0.5 M) of the complex anion that were prepared by the addition of a macrobicyclic polyether, cryptand 222, to the solvents. The /sup 13/C NMR signals of the coordinated carboxylates are markedly shifted downfield in protic solvents in comparison with aprotic solvent (the greatest difference in chemical shift is 3.9 ppm), while the NMR chemical shifts of methylene carbons of ligands are not significantly influenced by solvent molecules. The magnitudes (/sigma/ values) of this downfield shift of the coordinated carboxylate /sup 13/C signals are found to be correlated linearly with the electrophilic ability of the solvent molecules. This finding leads to the conclusion that the (Co(edta))/sup /minus// anion interacts with solvent molecules through the hydrogen-bonding between solvent hydrogens and carboxyl oxygens of the complex anion. 10 references, 4 figures, 1 table.

  11. A carbon-13 and proton nuclear magnetic resonance study of some experimental referee broadened-specification /ERBS/ turbine fuels

    NASA Technical Reports Server (NTRS)

    Dalling, D. K.; Pugmire, R. J.

    1982-01-01

    Preliminary results of a nuclear magnetic resonance (NMR) spectroscopy study of alternative jet fuels are presented. A referee broadened-specification (ERBS) aviation turbine fuel, a mixture of 65 percent traditional kerosene with 35 percent hydrotreated catalytic gas oil (HCGO) containing 12.8 percent hydrogen, and fuels of lower hydrogen content created by blending the latter with a mixture of HCGO and xylene bottoms were studied. The various samples were examined by carbon-13 and proton NMR at high field strength, and the resulting spectra are shown. In the proton spectrum of the 12.8 percent hydrogen fuel, no prominent single species is seen while for the blending stock, many individual lines are apparent. The ERBS fuels were fractionated by high-performance liquid chromatography and the resulting fractions analyzed by NMR. The species found are identified.

  12. Characteristic spectral patterns in the carbon-13 nuclear magnetic resonance spectra of hexagonal and crenellated graphene fragments.

    PubMed

    zcan, Nergiz; Vhkangas, Jarkko; Lantto, Perttu; Vaara, Juha

    2014-06-23

    Nuclear magnetic resonance (NMR) spectroscopy is an important molecular characterisation method that may aid the synthesis and production of graphenes, especially the molecular-scale graphene nanoislands that have gathered significant attention due to their potential electronic and optical applications. Herein, carbon-13 NMR chemical shifts were calculated using density functional theory methods for finite, increasing-size fragments of graphene, hydrogenated graphene (graphane) and fluorinated graphene (fluorographene). Both concentric hexagon-shaped (zigzag boundary) and crenellated (armchair) fragments were investigated to gain information on the effect of different types of flake boundaries. Convergence trends of the (13)C chemical shift with respect to increasing fragment size and the boundary effects were found and rationalised in terms of low-lying electronically excited states. The results predict characteristic behaviour in the (13)C NMR spectra. Particular attention was paid to the features of the signals arising from the central carbon atoms of the fragments, for graphene and crenellated graphene on the one hand and graphane and fluorographene on the other hand, to aid the interpretation of the overall spectral characteristics. In graphene, the central nuclei become more shielded as the system size increases whereas the opposite behaviour is observed for graphane and fluorographene. The (13)C signals from some of the perimeter nuclei of the crenellated fragments obtain smaller and larger chemical shift values than central nuclei for graphene and graphane/fluorographene, respectively. The diameter of the graphenic quantum dots with zigzag boundary correlates well with the predicted carbon-13 chemical shift range, thus enabling estimation of the size of the system by NMR spectroscopy. The results provide data of predictive quality for future NMR analysis of the graphene nanoflake materials. PMID:24807480

  13. Determination of alkylbenzenesulfonate surfactants in groundwater using macroreticular resins and carbon-13 nuclear magnetic resonance spectrometry

    USGS Publications Warehouse

    Thurman, E.M.; Willoughby, T.; Barber, L.B., Jr.; Thorn, K.A.

    1987-01-01

    Alkylbenzenesulfonate surfactants were determined in groundwater at concentrations as low as 0.3 mg/L. The method uses XAD-8 resin for concentration, followed by elution with methanol, separation of anionic and nonionic surfactants by anion exchange, quantitation by titration, and identification by 13C nuclear magnetic resonance spectrometry. Laboratory standards and field samples containing straight-chain and branched-chain alkylbenzenesulfonates, sodium dodecyl sulfate, and alkylbenzene ethoxylates were studied. The XAD-8 extraction of surfactants from groundwater was completed in the field, which simplified sample preservation and reduced the cost of transporting samples.

  14. Carbon-13 nuclear magnetic resonance study of metabolism of propionate by Escherichia coli.

    PubMed

    London, R E; Allen, D L; Gabel, S A; DeRose, E F

    1999-06-01

    We have evaluated the use of [1,2-13C2]propionate for the analysis of propionic acid metabolism, based on the ability to distinguish between the methylcitrate and methylmalonate pathways. Studies using propionate-adapted Escherichia coli MG1655 cells were performed. Preservation of the 13C-13C-12C carbon skeleton in labeled alanine and alanine-containing peptides involved in cell wall recycling is indicative of the direct formation of pyruvate from propionate via the methylcitrate cycle, the enzymes of which have recently been demonstrated in E. coli. Additionally, formation of 13C-labeled formate from pyruvate by the action of pyruvate-formate lyase is also consistent with the labeling of pyruvate C-1. Carboxylation of the labeled pyruvate leads to formation of [1,2-13C2]oxaloacetate and to multiply labeled glutamate and succinate isotopomers, also consistent with the flux through the methylcitrate pathway, followed by the tricarboxylic acid (TCA) cycle. Additional labeling of TCA intermediates arises due to the formation of [1-13C]acetyl coenzyme A from the labeled pyruvate, formed via pyruvate-formate lyase. Labeling patterns in trehalose and glycine are also interpreted in terms of the above pathways. The information derived from the [1, 2-13C2]propionate label is contrasted with information which can be derived from singly or triply labeled propionate and shown to be more useful for distinguishing the different propionate utilization pathways via nuclear magnetic resonance analysis. PMID:10348870

  15. A carbon-13 NMR spin-lattice relaxation study of the molecular conformation of the nootropic drug 2-oxopyrrolidin-1-ylacetamide

    NASA Astrophysics Data System (ADS)

    Baldo, M.; Grassi, A.; Guidoni, L.; Nicolini, M.; Pappalardo, G. C.; Viti, V.

    The spin-lattice relaxation times ( T1) of carbon-13 resonances of the drug 2-oxopyrrolidin- 1-ylacetamide ( 2OPYAC) were determined in CDCl 3 + DMSO and H 2O solutions to investigate the internal conformational flexibility. The measured T1s for the hydrogen-bearing carbon atoms of the 2-pyrrolidone ring fragment were diagnostic of a rigid conformation with respect to the acetamide linked moiety. The model of anisotropic reorientation of a rigid body was used to analyse the measured relaxation data in terms of a single conformation. Owing to the small number of T1 data available the fitting procedure for each of the possible conformations failed. The structure corresponding to the rigid conformation was therefore considered to be the one that is strongly stabilized by internal hydrogen bonding as predicted on the basis of theoretical MO ab initio quantum chemical calculations.

  16. Carbon-13 nuclear magnetic resonance spectroscopy of lipids: Differential line broadening due to cross-correlation effects as a probe of membrane structure

    SciTech Connect

    Oldfield, E.; Adebodun, F.; Chung, J.; Montez, B.; Ki Deok Park; Hongbiao Le; Phillips, B. )

    1991-11-19

    The authors have obtained proton-coupled carbon-13 nuclear magnetic resonance (NMR) spectra of a variety of lipid-water and lipid-drug-water systems, at 11.7 T, as a function of temperature, using the 'magic-angle' sample-spinning (MAS) NMR technique. The resulting spectra show a wide range of line shapes, due to interferences between dipole-dipole and dipole-chemical shielding anisotropy interactions. The differential line-broadening effects observed are particularly large for aromatic and olefinic (sp{sup 2}) carbon atom sites. Coupled spectra of the tricyclic antidepressants desipramine and imipramine, in 1,2-dimyristoyl-sn-glycero-3-phosphocholine-water mesophases, show well-resolved doublets having different line shapes for each of the four aromatic methine groups, due to selective averaging of the four C-H dipolar interactions due to rapid motion about the director (or drug C{sub 2}) axis. {sup 2}H NMR spectra of (2,4,6,8-{sup 2}H{sub 4})desipramine (and imipramine) in the same 1,2-dimyristoyl-sn-glycero-3-phosphocholine-water mesophase exhibit quadrupole splittings of {approximately}0-2 and {approximately}20 kHz, indicating an approximate magic-angle orientation of the C2-{sup 2}H({sup 1}H) and C8-{sup 2}H({sup 1}H) vectors with respect to an axis of motional averaging, in accord with the {sup 13}C NMR results. The good qualitative agreement between {sup 13}C and {sup 2}H NMR results suggests that useful orientational ({sup 2}H NMR like) information can be deduced from natural-abundance {sup 13}C NMR spectra of a variety of mobile solids.

  17. Carbon-13 and proton nuclear magnetic resonance analysis of shale-derived refinery products and jet fuels and of experimental referee broadened-specification jet fuels

    NASA Technical Reports Server (NTRS)

    Dalling, D. K.; Bailey, B. K.; Pugmire, R. J.

    1984-01-01

    A proton and carbon-13 nuclear magnetic resonance (NMR) study was conducted of Ashland shale oil refinery products, experimental referee broadened-specification jet fuels, and of related isoprenoid model compounds. Supercritical fluid chromatography techniques using carbon dioxide were developed on a preparative scale, so that samples could be quantitatively separated into saturates and aromatic fractions for study by NMR. An optimized average parameter treatment was developed, and the NMR results were analyzed in terms of the resulting average parameters; formulation of model mixtures was demonstrated. Application of novel spectroscopic techniques to fuel samples was investigated.

  18. Measurements of nuclear spin dynamics by spin-noise spectroscopy

    SciTech Connect

    Ryzhov, I. I.; Poltavtsev, S. V.; Kozlov, G. G.; Zapasskii, V. S.; Kavokin, K. V.; Glazov, M. M.; Vladimirova, M.; Scalbert, D.; Cronenberger, S.; Lemaître, A.; Bloch, J.

    2015-06-15

    We exploit the potential of the spin noise spectroscopy (SNS) for studies of nuclear spin dynamics in n-GaAs. The SNS experiments were performed on bulk n-type GaAs layers embedded into a high-finesse microcavity at negative detuning. In our experiments, nuclear spin polarisation initially prepared by optical pumping is monitored in real time via a shift of the peak position in the electron spin noise spectrum. We demonstrate that this shift is a direct measure of the Overhauser field acting on the electron spin. The dynamics of nuclear spin is shown to be strongly dependent on the electron concentration.

  19. Determination of structural characteristics of saturates from diesel and kerosene fuels by carbon-13 nuclear magnetic resonance spectrometry

    SciTech Connect

    Cookson, D.J.; Smith, B.E.

    1985-04-01

    Two saturated hydrocarbon fractions, one mainly consisting of n-alkanes and the other containing only branched plus cyclic saturates, have been separated from each of a variety of diesel fuels (approximate boiling range 230-320/sup 0/C) and kerosene fuels (approximately 190-230/sup 0/C) using silica chromatography and urea clathration. The n-alkane fractions have been simply characterized by using conventional /sup 13/C NMR spectrometry, yielding average carbon chain lengths. The branched plus cyclic saturates fractions have been characterized by using the gated spin echo (GASPE) /sup 13/C NMR subspectra for each CH/sub n/ group type (n = 0 to 3) and allows the fractional abundances of CH/sub n/ groups to be measured. These data have been employed in devising and calculating a number of novel average structure parameters which report on the extent of branching and occurrence of ring structures in the fractions investigated. Spectral data are also used to identify some specific submolecular structures. 29 references, 7 figures, 4 tables.

  20. High-spin nuclear spectroscopy

    SciTech Connect

    Diamond, R.M.

    1986-07-01

    High-spin spectroscopy is the study of the changes in nuclear structure, properties, and behavior with increasing angular momentum. It involves the complex interplay between collective and single-particle motion, between shape and deformation changes, particle alignments, and changes in the pairing correlations. A review of progress in theory, experimentation, and instrumentation in this field is given. (DWL)

  1. Molecular motions of [Beta]-carotene and a carotenoporphyrin dyad in solution. A carbon-13 NMR spin-lattice relaxation time study

    SciTech Connect

    Li, S.; Swindle, S.L.; Smith, S.K.; Nieman, R.A.; Moore, A.L.; Moore, T.A.; Gust, D. )

    1995-03-09

    Analysis of [sup 13]C NMR spin-lattice relaxation times (T[sub 1]) yields information concerning both overall tumbling of molecules in solution and internal rotations about single bonds. Relaxation time and nuclear Overhauser effect data have been obtained for [Beta]-carotene and two related molecules, squalane and squalene, for zinc meso-tetraphenylporphyrin, and for a dyad consisting of a porphyrin covalently linked to a carotenoid polyene through a trimethylene bridge. Squalane and squalene, which lack conjugated double bonds, behave essentially as limp string, with internal rotations at least as rapid as overall isotropic tumbling motions. In contrast, [Beta]-carotene reorients as a rigid rod, with internal motions which are too slow to affect relaxation times. Modeling it as an anisotropic rotor yields a rotational diffusion coefficient for motion about the major axis which is 14 times larger than that for rotation about axes perpendicular to that axis. The porphyrin reorients more nearly isotropically and features internal librational motions about the single bonds to the phenyl groups. The relaxation time data for the carotenoporphyrin are consistent with internal motions similar to those of a medieval military flail. 31 refs., 3 figs., 5 tabs.

  2. Control of electron spin decoherence in nuclear spin baths

    NASA Astrophysics Data System (ADS)

    Liu, Ren-Bao

    2011-03-01

    Nuclear spin baths are a main mechanism of decoherence of spin qubits in solid-state systems, such as quantum dots and nitrogen-vacancy (NV) centers of diamond. The decoherence results from entanglement between the electron and nuclear spins, established by quantum evolution of the bath conditioned on the electron spin state. When the electron spin is flipped, the conditional bath evolution is manipulated. Such manipulation of bath through control of the electron spin not only leads to preservation of the center spin coherence but also demonstrates quantum nature of the bath. In an NV center system, the electron spin effectively interacts with hundreds of 13 C nuclear spins. Under repeated flip control (dynamical decoupling), the electron spin coherence can be preserved for a long time (> 1 ms) . Thereforesomecharacteristicoscillations , duetocouplingtoabonded 13 C nuclear spin pair (a dimer), are imprinted on the electron spin coherence profile, which are very sensitive to the position and orientation of the dimer. With such finger-print oscillations, a dimer can be uniquely identified. Thus, we propose magnetometry with single-nucleus sensitivity and atomic resolution, using NV center spin coherence to identify single molecules. Through the center spin coherence, we could also explore the many-body physics in an interacting spin bath. The information of elementary excitations and many-body correlations can be extracted from the center spin coherence under many-pulse dynamical decoupling control. Another application of the preserved spin coherence is identifying quantumness of a spin bath through the back-action of the electron spin to the bath. We show that the multiple transition of an NV center in a nuclear spin bath can have longer coherence time than the single transition does, when the classical noises due to inhomogeneous broadening is removed by spin echo. This counter-intuitive result unambiguously demonstrates the quantumness of the nuclear spin bath. This work was supported by Hong Kong RGC/GRF CUHK402207, CUHK402209, and CUHK402410. The author acknowledges collaboration with Nan Zhao, Jian-Liang Hu, Sai Wah Ho, Jones T. K. Wan, and Jiangfeng Du.

  3. A Short Set of Carbon 13-NMR Correlation Tables.

    ERIC Educational Resources Information Center

    Brown, D. W.

    1985-01-01

    Presents a short set of carbon-13 nuclear magnetic resonance (NMR) tables. These tables not only serve pedagogic purposes but also allow students to do calculations rapidly and with acceptable accuracy for a wide variety of compounds. (JN)

  4. Electron spin decoherence in silicon carbide nuclear spin bath

    NASA Astrophysics Data System (ADS)

    Yang, Li-Ping; Burk, Christian; Widmann, Matthias; Lee, Sang-Yun; Wrachtrup, Jörg; Zhao, Nan

    2014-12-01

    In this Rapid Communication, we study the electron spin decoherence of single defects in silicon carbide (SiC) nuclear spin bath. We find that, although the natural abundance of 29Si (pSi=4.7 % ) is about four times larger than that of 13C (pC=1.1 % ), the electron spin coherence time of defect centers in SiC nuclear spin bath in a strong magnetic field (B >300 G ) is longer than that of nitrogen-vacancy (NV) centers in 13C nuclear spin bath in diamond. In addition to the smaller gyromagnetic ratio of 29Si, and the larger bond length in SiC lattice, a crucial reason for this counterintuitive result is the suppression of the heteronuclear-spin flip-flop process in a finite magnetic field. Our results show that electron spin of defect centers in SiC are excellent candidates for solid state spin qubit in quantum information processing.

  5. Molecular determinants for drug-receptor interactions. 8. Anisotropic and internal motions in morphine, nalorphine, oxymorphone, naloxone and naltrexone in aqueous solution by carbon-13 NMR spin-lattice relaxation times

    NASA Astrophysics Data System (ADS)

    Grassi, Antonio; Perly, Bruno; Pappalardo, Giuseppe C.

    1989-02-01

    Carbon-13 NMR spin-lattice relaxation times ( T1) were measured for morphine, oxymorphone, nalorphine, naloxone and naltrexone as hydrochloride salts in 2H 2O solution. The data refer to the molecules in the N-equatorial configuration. The experimental T1 values were interpreted using a model of anisotropic reorientation of a rigid body with superimposed internal motions of the flexible N-methyl, N-methyl-allyl and N-methyl-cyclopropyl fragments. The calculated internal motional rates were found to markedly decrease on passing from agonists to mixed (nalorphine) and pure (naloxone, naltrexone) antagonists. For these latter the observed trend of the internal flexibility about NC and CC bonds of the N-substituents is discussed in terms of a correlation with their relative antagonistic potencies. In fact, such an evidence of decreasing internal conformational dynamics in the order nalorphine, naloxone, naltrexone, appeared interestingly in line with the "two-state" model of opiate receptor operation mode proposed by Snyder.

  6. Carbon distribution in coals and coal macerals by cross polarization magic angle spinning carbon-13 nuclear magnetic resonance spectrometry

    SciTech Connect

    Wilson, M.A.; Pugmire, R.J.; Karas, J.; Alemany, L.B.; Woolfenden, W.R.; Grant, D.M.; Given, P.H.

    1984-01-01

    Conventional and dipolar dephasing CP/MAS /sup 13/C NMR experiments are reported on 63 coals and coal macerals from lignite to anthracite ranks (from the US, the United Kingdom, and Australia). While the conventional experiment can yield only f/sub a/ (the fraction of carbon that is sp/sub 2/ hybridized), the dipolar dephasing experiments provide estimates of four other structural parameters. Examination of the dipolar dephasing data reveals an overall increase. While loss of substituents from aromatic rings with little aromatic cross-linking occurs until the anthracite stage is reached, the dipolar dephasing experiments also yield decay constants for different functional groups that are similar to the decay constants obtained with simple organic compounds. Because full characterization of a sample by the dipolar approach has been developed for obtaining less precise f/sub a/sup a,H/, f/sub a/sup H/, f/sub Me/, and H/sub a/ values. The data so obtained are particularly useful for quickly comparing samples. 43 references, 7 tables, 9 figures.

  7. Nuclear orbital and spin scissors with pairing

    NASA Astrophysics Data System (ADS)

    Balbutsev, Evgeny; Molodtsova, Irina

    2016-01-01

    Nuclear scissors modes are considered in the frame of the Wigner function moments method generalized to take into account spin degrees of freedom and pair correlations simultaneously. A new source of nuclear magnetism, connected with counter-rotation of spins up and down around the symmetry axis (hidden angular momenta), is discovered. Its inclusion into the theory allows one to improve substantially the agreement with experimental data in the description of energies and transition probabilities of scissors modes in rare earth nuclei.

  8. Nuclear spin conversion in diatomic molecules

    SciTech Connect

    Il'ichev, L. V. Shalagin, A. M.

    2013-07-15

    A mechanism of the internal interaction in dimers that mixes different nuclear spin modifications has been proposed. It has been shown that the intramolecular current associated with transitions between electronic terms of different parities can generate different magnetic fields on nuclei, leading to transitions between spin modifications and to the corresponding changes in rotational states. In the framework of the known quantum relaxation process, this interaction initiates irreversible conversion of nuclear spin modifications. The estimated conversion rate for nitrogen at atmospheric pressure is quite high (10{sup -3}-10{sup -5} s{sup -1})

  9. Detection and Control of Individual Nuclear Spins Using a Weakly Coupled Electron Spin

    SciTech Connect

    Taminiau, T.H.; Wagenaar, J.J.T.; van der Sar, T.; Jelezko, F.; Dobrovitski, Viatcheslav V.; Hanson, R.

    2012-09-28

    We experimentally isolate, characterize, and coherently control up to six individual nuclear spins that are weakly coupled to an electron spin in diamond. Our method employs multipulse sequences on the electron spin that resonantly amplify the interaction with a selected nuclear spin and at the same time dynamically suppress decoherence caused by the rest of the spin bath. We are able to address nuclear spins with interaction strengths that are an order of magnitude smaller than the electron spin dephasing rate. Our results provide a route towards tomography with single-nuclear-spin sensitivity and greatly extend the number of available quantum bits for quantum information processing in diamond.

  10. The spin-temperature theory of dynamic nuclear polarization and nuclear spin-lattice relaxation

    NASA Technical Reports Server (NTRS)

    Byvik, C. E.; Wollan, D. S.

    1974-01-01

    A detailed derivation of the equations governing dynamic nuclear polarization (DNP) and nuclear spin lattice relaxation by use of the spin temperature theory has been carried to second order in a perturbation expansion of the density matrix. Nuclear spin diffusion in the rapid diffusion limit and the effects of the coupling of the electron dipole-dipole reservoir (EDDR) with the nuclear spins are incorporated. The complete expression for the dynamic nuclear polarization has been derived and then examined in detail for the limit of well resolved solid effect transitions. Exactly at the solid effect transition peaks, the conventional solid-effect DNP results are obtained, but with EDDR effects on the nuclear relaxation and DNP leakage factor included. Explicit EDDR contributions to DNP are discussed, and a new DNP effect is predicted.

  11. Nuclear spins coherent radiofrequency irradiation in ferromagnets

    NASA Astrophysics Data System (ADS)

    Khutsishvili, K. O.; Chkhaidze, S. G.

    1992-01-01

    The effects of self-induced coherent irradiation in the system of nuclear magnetic moments in ferromagnets in the presence of dynamical frequency shift are investigated. The equations of nuclear magnetization motion and the fields in the oscillation circuit are solved in the cases when {2}/{T 2} ≪ {1}/{τ c} and {1}/{τ c} ≪ {2}/{T 2}, where T2 is the time of spin-spin relaxation, τ c the time of circuit ringing. It is shown that in the former case generation of irradiation is possible at different frequencies, and in the latter, at one frequency of irradiation, but with different amplitudes.

  12. Nuclear spin relaxation of polycrystalline 129 xenon

    NASA Astrophysics Data System (ADS)

    Samuelson, Gary Lee, Jr.

    Through spin exchange optical pumping, it is possible to achieve upwards of 30% nuclear spin polarization in 129Xe with an NMR signal enhancement of some 5 orders of magnitude over typical thermal signals. Hyperpolarized 129Xe has thus found application in several leading-edge technologies. At 1 T and 4.2 K, the characteristic relaxation time of enriched polycrystalline 129Xe (86% 129Xe, 0.1% 131Xe) is well over 200 hrs, sufficient for long-term storage and transport. Longitudinal nuclear spin relaxation of 129Xe at more convenient fields from 1 to 200 G is studied in detail. Significant structure in relaxation times vs. magnetic field is seen; the most prominent new finding being a sharp local long-time T 1 maximum of 1000 mins at ≈3 G. Such structure has not been observed in previous measurements of natural Xe. Below temperatures of 10 K, relaxation can be attributed to cross relaxation with 131Xe, mediated by spin diffusion. Measurements of 129Xe relaxation as a function of magnetic field, temperature and Xe isotopic content are reported and compared with expected theoretical behaviors. It is seen that the characteristic nuclear spin relaxation of enriched 129Xe at 4.2 K is nonexponential at these low fields. For fields between 10 G and 200 G, these nonexponential relaxation curves can be fit well with a specific spin diffusion model. Below 10 G no such fit is possible and thus quantum mechanical details of the coupling between 129Xe, 131Xe and the bulk lattice are considered. These findings support the hypothesis that cross relaxation with 131Xe is indeed a dominant actor in the nuclear spin relaxation of polycrystalline 129 Xe at such low fields and low temperatures.

  13. Dynamic Nuclear Polarization by Electrical Spin Injection

    NASA Astrophysics Data System (ADS)

    Strand, Jonathan

    2004-03-01

    The hyperfine coupling between electrons and nuclei in GaAs can give rise to dynamic nuclear polarization (DNP) and plays an important role in many proposed spintronic devices. We have demonstrated that DNP can be driven by a spin-polarized current injected from Fe into a GaAs quantum well (QW). The samples are Schottky spin-LEDs in which a Fe contact is a source of spin-polarized electrons and a QW serves as a spin detector. Measurements are performed in a low magnetic field (<1 kOe) applied in the plane of the QW. In this geometry the QW electroluminescence polarization (ELP) is sensitive only to the component of the spin that precesses out of the QW plane after injection into the GaAs. We find that the precession frequency depends on both the applied field and a hyperfine field (B_N) due to polarized nuclei. The data are described by modeling the electron spin dynamics while incorporating the magnetocrystalline anisotropy of the Fe contact, spin relaxation in the QW, and an effective BN up to 1 T [1]. BN increases with increasing current density before saturating at current densities 10 A/cm^2. The DNP decreases with increasing temperature and is not detected above 80 K. Explicit signatures of DNP are observed via the time dependence of the ELP and resonant depolarization of nuclei by a time-dependent magnetic field (H_1) [2]. BN builds up exponentially with characteristic times of 20-45 seconds and persists for several minutes after the spin-polarized current is turned off. This approach to spin injection realizes the possibility of using DC electrical currents to inject and manipulate spin-polarized carriers in a semiconductor device. [1] J. Strand, et al., Phys. Rev. Lett. 91, 036602 (2003); [2] Appl. Phys. Lett. 83, 3335 (2003).

  14. Nuclear spin effects in optical lattice clocks

    SciTech Connect

    Boyd, Martin M.; Zelevinsky, Tanya; Ludlow, Andrew D.; Blatt, Sebastian; Zanon-Willette, Thomas; Foreman, Seth M.; Ye Jun

    2007-08-15

    We present a detailed experimental and theoretical study of the effect of nuclear spin on the performance of optical lattice clocks. With a state-mixing theory including spin-orbit and hyperfine interactions, we describe the origin of the {sup 1}S{sub 0}-{sup 3}P{sub 0} clock transition and the differential g factor between the two clock states for alkaline-earth-metal(-like) atoms, using {sup 87}Sr as an example. Clock frequency shifts due to magnetic and optical fields are discussed with an emphasis on those relating to nuclear structure. An experimental determination of the differential g factor in {sup 87}Sr is performed and is in good agreement with theory. The magnitude of the tensor light shift on the clock states is also explored experimentally. State specific measurements with controlled nuclear spin polarization are discussed as a method to reduce the nuclear spin-related systematic effects to below 10{sup -17} in lattice clocks.

  15. Novel techniques towards nuclear spin detection

    NASA Astrophysics Data System (ADS)

    Houck, Andrew A.

    Measurement of small numbers of nuclear spins remains an important scientific problem, with potential applications in medical imaging and quantum computation. Significant progress will likely require novel techniques rather than incremental improvements of existing technology. Two possibilities are explored in this thesis: using materials with a negative index of refraction (NIM) to image nuclear spins, and using molecular electronics to probe single nuclear spins. The first approach was to use NIM lenses for non-local detection of a nuclear magnetic resonance signal. Two experiments were used to confirm the existence of artificially-structured NIM at X-band microwave frequencies. First, a Snell's Law refraction experiment measured the deflection of a microwave beam at an air-NIM interface. Second, direct phase measurements indicated a negative phase velocity inside the material. Flat slab NIM lenses were used to focus radiation from a point source. Frequency and size dependence were consistent with theoretical predictions, and qualitative features of the transmission profile were consistent with numerical simulations. However, sub-wavelength resolution was not attained, due to material loss and inhomogeneity; significant engineering challenges must be overcome before these materials are useful for spin detection. The second approach to spin detection used electronic transport through single molecules; for an electron tightly bound to an atom with strong hyperfine coupling, Coulomb blockade spectroscopy could resolve nuclear spin levels. However, fabrication of single molecule transistors remains beyond the limit of conventional lithography. In this thesis, an actively-controlled electromigration process was developed for generating electrode pairs with atomic-scale separation with 70% yield. Transport measurements on bare gold junctions revealed a surprising result: localized states that gave rise to the Kondo effect exist even in the absence of deposited molecules. Atomic-scale gold grains are the most likely source of these states. Controls for single molecule experiments are therefore inconclusive, making spin detection difficult. However, this system is well-suited for studying the Kondo effect in the presence of competing spin effects; for example, dilute magnetic impurities were introduced in the leads, splitting the Kondo resonance at zero magnetic field.

  16. The physical state of osmoregulatory solutes in unicellular algae. A natural-abundance carbon-13 nuclear-magnetic-resonance relaxation study.

    PubMed Central

    Norton, R S; MacKay, M A; Borowitzka, L J

    1982-01-01

    Natural-abundance 13C n.m.r. spin-lattice relaxation-time measurements have been carried out on intact cells of the unicellular blue--green alga Synechococcus sp. and the unicellular green alga Dunaliella salina, with the aim of characterizing the environments of the organic osmoregulatory solutes in these salt-tolerant organisms. In Synechococcus sp., all of the major organic osmoregulatory solute, 2-O-alpha-D-glucopyranosylglycerol, is visible in spectra of intact cells. Its rotational motion in the cell is slower by a factor of approx. 2.4 than in aqueous solution, but the molecule is still freely mobile and therefore able to contribute to the osmotic balance. In D. salina, only about 60% of the osmoregulatory solute glycerol is visible in spectra of intact cells. The rotational mobility of this observable fraction is approximately half that found in aqueous solution, but the data also indicate that there is a significant concentration of some paramagnetic species in D. salina which contributes to the overall spin-lattice relaxation of the glycerol carbon atoms. The non-observable fraction, which must correspond to glycerol molecules that have very broad 13C resonances and that are in slow exchange with bulk glycerol, has not been properly characterized as yet, but may represent glycerol in the chloroplast. The implications of these findings in relation to the physical state of the cytoplasm and the mechanism of osmoregulation in these cells are discussed. PMID:6807296

  17. Nuclear spin symmetry state relaxation in formaldehyde

    NASA Astrophysics Data System (ADS)

    Bechtel, Christian; Elias, Elias; Schramm, Bernhard F.

    2005-05-01

    New measurements of the rate constant of the ortho- para conversion in monomeric gaseous formaldehyde (H 2CO) are presented. Separation of the nuclear spin isomers of formaldehyde was obtained by selective UV laser photolysis of ortho-formaldehyde in the natural ortho- para mixture. A first group of experiments is devoted to the question of surface relaxation. Measurements in low pressure formaldehyde gas show fast relaxation at very low pressures, falling to a minimum at pressures of about 1 mbar and then rising linearly with pressure. The fast relaxation at very low pressures is interpreted as surface relaxation and this interpretation is confirmed by the fact that different wall materials of the fluorescence cells yield different relaxation constants. A second group of experiments extended the pressure range of the nuclear spin symmetry state relaxation measurements in formaldehyde by adding H 2 or SF 6 to it up to pressures of 1 bar. The experimental data follow qualitatively the behaviour that is predicted by theory [R.F. Curl Jr, J.V.V. Kasper, K.S. Pitzer, J. Chem. Phys. 46 (1967) 3220]. Quantitative agreement with theory could be reached by taking calculated values of the spin-rotation coupling constants [P.L. Chapovsky, J. Mol. Struct. 599 (2001) 337] about 35% higher and using surprisingly large nuclear spin symmetry state relaxation cross-sections.

  18. 29Si nuclear spins as a resource for donor spin qubits in silicon

    NASA Astrophysics Data System (ADS)

    Wolfowicz, Gary; Mortemousque, Pierre-André; Guichard, Roland; Simmons, Stephanie; Thewalt, Mike L. W.; Itoh, Kohei M.; Morton, John J. L.

    2016-02-01

    Nuclear spin registers in the vicinity of electron spins in solid state systems offer a powerful resource to address the challenge of scalability in quantum architectures. We investigate here the properties of 29Si nuclear spins surrounding donor atoms in silicon, and consider the use of such spins, combined with the donor nuclear spin, as a quantum register coupled to the donor electron spin. We find the coherence of the nearby 29Si nuclear spins is effectively protected by the presence of the donor electron spin, leading to coherence times in the second timescale—over two orders of magnitude greater than the coherence times in bulk silicon. We theoretically investigate the use of such a register for quantum error correction (QEC), including methods to protect nuclear spins from the ionisation/neutralisation of the donor, which is necessary for the re-initialisation of the ancillae qubits. This provides a route for multi-round QEC using donors in silicon.

  19. Nuclear spin squeezing via electric quadrupole interaction

    NASA Astrophysics Data System (ADS)

    Aksu Korkmaz, Ya?mur; Bulutay, Ceyhun

    2016-01-01

    Control over nuclear-spin fluctuations is essential for processes that rely on preserving the quantum state of an embedded system. For this purpose, squeezing is a viable alternative, so far that has not been properly exploited for the nuclear spins. Of particular relevance in solids is the electric quadrupole interaction (QI), which operates on nuclei having spin higher than 1/2. In its general form, QI involves an electric-field gradient (EFG) biaxiality term. Here, we show that as this EFG biaxiality increases, it enables continuous tuning of single-particle squeezing from the one-axis twisting to the two-axis countertwisting limits. A detailed analysis of QI squeezing is provided, exhibiting the intricate consequences of EFG biaxiality. The initial states over the Bloch sphere are mapped out to identify those favorable for fast initial squeezing, or for prolonged squeezings. Furthermore, the evolution of squeezing in the presence of a phase-damping channel and an external magnetic field are investigated. We observe that dephasing drives toward an antisqueezed terminal state, the degree of which increases with the spin angular momentum. Finally, QI squeezing in the limiting case of a two-dimensional EFG with a perpendicular magnetic field is discussed, which is of importance for two-dimensional materials, and the associated beat patterns in squeezing are revealed.

  20. Nuclear spin state relaxation in formaldehyde

    NASA Astrophysics Data System (ADS)

    Kern, J.; Schwahn, H.; Schramm, B.

    1989-01-01

    Measurements of ortho- to para-formaldehyde conversion rate constants are described. They are based on the fact that a clean photolysis of one nuclear spin modification is possible in the natural mixture with the help of narrow band UV laser radiation. Rate constants are of the order of k1 = 5 × 10 -3 s -1 under the experimental conditions used in our measurements.

  1. Uncovering many-body correlations in nanoscale nuclear spin baths by central spin decoherence

    PubMed Central

    Ma, Wen-Long; Wolfowicz, Gary; Zhao, Nan; Li, Shu-Shen; Morton, John J.L.; Liu, Ren-Bao

    2014-01-01

    Central spin decoherence caused by nuclear spin baths is often a critical issue in various quantum computing schemes, and it has also been used for sensing single-nuclear spins. Recent theoretical studies suggest that central spin decoherence can act as a probe of many-body physics in spin baths; however, identification and detection of many-body correlations of nuclear spins in nanoscale systems are highly challenging. Here, taking a phosphorus donor electron spin in a 29Si nuclear spin bath as our model system, we discover both theoretically and experimentally that many-body correlations in nanoscale nuclear spin baths produce identifiable signatures in decoherence of the central spin under multiple-pulse dynamical decoupling control. We demonstrate that under control by an odd or even number of pulses, the central spin decoherence is principally caused by second- or fourth-order nuclear spin correlations, respectively. This study marks an important step toward studying many-body physics using spin qubits. PMID:25205440

  2. Origin of the Cytoplasmic pH Changes during Anaerobic Stress in Higher Plant Cells. Carbon-13 and Phosphorous-31 Nuclear Magnetic Resonance Studies

    PubMed Central

    Gout, Elisabeth; Boisson, Anne-Marie; Aubert, Serge; Douce, Roland; Bligny, Richard

    2001-01-01

    We tested the contribution of nucleoside triphosphate (NTP) hydrolysis, ethanol, and organic acid syntheses, and H+-pump ATPases activity in the acidosis of anoxic sycamore (Acer pseudoplatanus) plant cells. Culture cells were chosen to alter NTP pools and fermentation with specific nutrient media (phosphate [Pi]-deprived and adenine- or glycerol-supplied). In vivo 31P- and 13C-nuclear magnetic resonance (NMR) spectroscopy was utilized to noninvasively measure intracellular pHs, Pi, phosphomonoesters, nucleotides, lactate, and ethanol. Following the onset of anoxia, cytoplasmic (cyt) pH (7.5) decreased to 6.8 within 4 to 5 min, whereas vacuolar pH (5.7) and external pH (6.5) remained stable. The NTP pool simultaneously decreased from 210 to <20 nmol g−1 cell wet weight, whereas nuceloside diphosphate, nucleoside monophosphate, and cyt pH increased correspondingly. The initial cytoplasmic acidification was at a minimum in Pi-deprived cells containing little NTP, and at a maximum in adenine-incubated cells showing the highest NTP concentration. Our data show that the release of H+ ions accompanying the Pi-liberating hydrolysis of NTP was the principal cause of the initial cyt pH drop and that this cytoplasmic acidosis was not overcome by H+ extrusion. After 15 min of anoxia, a partial cyt-pH recovery observed in cells supplied with Glc, but not with glycerol, was attributed to the H+-consuming ATP synthesis accompanying ethanolic fermentation. Following re-oxygenation, the cyt pH recovered its initial value (7.5) within 2 to 3 min, whereas external pH decreased abruptly. We suggest that the H+-pumping ATPase located in the plasma membrane was blocked in anoxia and quickly reactivated after re-oxygenation. PMID:11161048

  3. Nuclear spin relaxation study of aqueous raffinose solution in the presence of a gadolinium contrast agent.

    PubMed

    Ghalebani, Leila; Kruk, Danuta; Kowalewski, Jozef

    2005-03-01

    Paramagnetic enhancement of nuclear spin-lattice relaxation rates (PREs) was measured in aqueous solution of the trisaccharide raffinose in the presence of a gadolinium(III) complex, GdDTPA-BMA, used as a magnetic resonance imaging contrast agent. The relaxation enhancement of aqueous protons was measured over a broad range of magnetic fields, using field-cycling apparatus in addition to conventional spectrometers. The nuclear magnetic relaxation dispersion profile thus obtained was interpreted with a recently developed model, allowing for both inner- and outer-sphere relaxation. The relaxation enhancement for the carbon-13 nuclei in raffinose was studied under high-resolution conditions at three magnetic fields, whereas the sugar proton PRE was measured at two fields. The PRE of the sugar nuclei could be interpreted in a consistent way, assuming that it was caused by the outer-sphere mechanism. The electron spin relaxation was found to be a less important source of modulation of the electron-nuclear dipole-dipole interaction than the mutual translational diffusion. PMID:15625722

  4. Chemical distinction by nuclear spin optical rotation.

    PubMed

    Ikäläinen, Suvi; Romalis, Michael V; Lantto, Perttu; Vaara, Juha

    2010-10-01

    Nuclear spin optical rotation (NSOR) arising from the Faraday effect constitutes a novel, advantageous method for detection of nuclear magnetic resonance, provided that a distinction is seen between different chemical surroundings of magnetic nuclei. Efficient first-principles calculations for isolated water, ethanol, nitromethane, and urea molecules at standard laser wavelengths reveal a range of NSOR for different molecules and inequivalent nuclei, indicating the existence of an optical chemical shift. 1H results for H2O(l) are in excellent agreement with recent pioneering experiments. We also evaluate, for the same systems, the Verdet constants of Faraday rotation due to an external magnetic field. Calculations of NSOR in ethanol and a 11-cis-retinal protonated Schiff base imply an enhanced chemical distinction between chromophores at laser wavelengths approaching optical resonance. PMID:21230897

  5. Chemical Distinction by Nuclear Spin Optical Rotation

    NASA Astrophysics Data System (ADS)

    Ikäläinen, Suvi; Romalis, Michael V.; Lantto, Perttu; Vaara, Juha

    2010-10-01

    Nuclear spin optical rotation (NSOR) arising from the Faraday effect constitutes a novel, advantageous method for detection of nuclear magnetic resonance, provided that a distinction is seen between different chemical surroundings of magnetic nuclei. Efficient first-principles calculations for isolated water, ethanol, nitromethane, and urea molecules at standard laser wavelengths reveal a range of NSOR for different molecules and inequivalent nuclei, indicating the existence of an optical chemical shift. H1 results for H2O(l) are in excellent agreement with recent pioneering experiments. We also evaluate, for the same systems, the Verdet constants of Faraday rotation due to an external magnetic field. Calculations of NSOR in ethanol and a 11-cis-retinal protonated Schiff base imply an enhanced chemical distinction between chromophores at laser wavelengths approaching optical resonance.

  6. Nuclear-spin optical rotation in xenon

    NASA Astrophysics Data System (ADS)

    Savukov, I.

    2015-10-01

    The nuclear-spin optical rotation (NSOR) effect, which has potential applications in correlated nuclear-spin-resonance optical spectroscopy, has previously been explored experimentally and theoretically in liquid Xe. Calculations of the Xe NSOR constant are very challenging because the result is sensitive to correlations, relativistic effects, and the choice of basis, with strong cancellation between contributions from lowest and remaining states. The relativistic configuration-interaction many-body-theory approach, presented here, is promising because this approach has been successful in predicting various properties of noble-gas atoms, such as energies, oscillator strengths (OSs), Verdet constants, and photoionization cross sections. However, correlations become stronger along the sequence of noble-gas atoms and the theoretical accuracy in Xe is not as high as, for example, in neon and argon. To improve the accuracy of the Xe Verdet and NSOR constants, which are calculated as explicit sums over the excited states, theoretical values for the several lowest levels are replaced with empirical values of energies, OSs, and hyperfine structure constants. We found that the Xe Verdet constant is in excellent agreement with accurate measurements. To take into account liquid effects, empirical data for energy shifts were also used to correct the NSOR constant. The resulting Xe NSOR constant is in a good agreement with experiment, although the liquid-state effect is treated quite approximately.

  7. Electron Spin Dephasing and Decoherence by Interaction with Nuclear Spins in Self-Assembled Quantum Dots

    NASA Technical Reports Server (NTRS)

    Lee, Seungwon; vonAllmen, Paul; Oyafuso, Fabiano; Klimeck, Gerhard; Whale, K. Birgitta

    2004-01-01

    Electron spin dephasing and decoherence by its interaction with nuclear spins in self-assembled quantum dots are investigated in the framework of the empirical tight-binding model. Electron spin dephasing in an ensemble of dots is induced by the inhomogeneous precession frequencies of the electron among dots, while electron spin decoherence in a single dot arises from the inhomogeneous precession frequencies of nuclear spins in the dot. For In(x)Ga(1-x) As self-assembled dots containing 30000 nuclei, the dephasing and decoherence times are predicted to be on the order of 100 ps and 1 (micro)s.

  8. Spin Modes in Nuclei and Nuclear Forces

    SciTech Connect

    Suzuki, Toshio; Otsuka, Takaharu

    2011-05-06

    Spin modes in stable and unstable exotic nuclei are studied and important roles of tensor and three-body forces on nuclear structure are discussed. New shell model Hamiltonians, which have proper tensor components, are shown to explain shell evolutions toward drip-lines and spin properties of both stable and exotic nuclei, for example, Gamow-Teller transitions in {sup 12}C and {sup 14}C and an anomalous M1 transition in {sup 17}C. The importance and the necessity of the repulsive monopole corrections in isospin T = 1 channel to the microscopic two-body interactions are pointed out. The corrections are shown to lead to the proper shell evolutions in neutron-rich isotopes. The three-body force, in particular the Fujita-Miyazawa force induced by {Delta} excitations, is pointed out to be responsible for the repulsive corrections among the valence neutrons. The important roles of the three-body force on the energies and transitions in exotic oxygen and calcium isotopes are demonstrated.

  9. Optically induced dynamic nuclear spin polarisation in diamond

    NASA Astrophysics Data System (ADS)

    Scheuer, Jochen; Schwartz, Ilai; Chen, Qiong; Schulze-Sünninghausen, David; Carl, Patrick; Höfer, Peter; Retzker, Alexander; Sumiya, Hitoshi; Isoya, Junichi; Luy, Burkhard; Plenio, Martin B.; Naydenov, Boris; Jelezko, Fedor

    2016-01-01

    The sensitivity of magnetic resonance imaging (MRI) depends strongly on nuclear spin polarisation and, motivated by this observation, dynamical nuclear spin polarisation has recently been applied to enhance MRI protocols (Kurhanewicz et al 2011 Neoplasia 13 81). Nuclear spins associated with the 13C carbon isotope (nuclear spin I = 1/2) in diamond possess uniquely long spin lattice relaxation times (Reynhardt and High 2011 Prog. Nucl. Magn. Reson. Spectrosc. 38 37). If they are present in diamond nanocrystals, especially when strongly polarised, they form a promising contrast agent for MRI. Current schemes for achieving nuclear polarisation, however, require cryogenic temperatures. Here we demonstrate an efficient scheme that realises optically induced 13C nuclear spin hyperpolarisation in diamond at room temperature and low ambient magnetic field. Optical pumping of a nitrogen-vacancy centre creates a continuously renewable electron spin polarisation which can be transferred to surrounding 13C nuclear spins. Importantly for future applications we also realise polarisation protocols that are robust against an unknown misalignment between magnetic field and crystal axis.

  10. Room temperature hyperpolarization of nuclear spins in bulk

    PubMed Central

    Tateishi, Kenichiro; Negoro, Makoto; Nishida, Shinsuke; Kagawa, Akinori; Morita, Yasushi; Kitagawa, Masahiro

    2014-01-01

    Dynamic nuclear polarization (DNP), a means of transferring spin polarization from electrons to nuclei, can enhance the nuclear spin polarization (hence the NMR sensitivity) in bulk materials at most 660 times for 1H spins, using electron spins in thermal equilibrium as polarizing agents. By using electron spins in photo-excited triplet states instead, DNP can overcome the above limit. We demonstrate a 1H spin polarization of 34%, which gives an enhancement factor of 250,000 in 0.40 T, while maintaining a bulk sample (∼0.6 mg, ∼0.7 × 0.7 × 1 mm3) containing >1019 1H spins at room temperature. Room temperature hyperpolarization achieved with DNP using photo-excited triplet electrons has potentials to be applied to a wide range of fields, including NMR spectroscopy and MRI as well as fundamental physics. PMID:24821773

  11. Optical manipulation of a multilevel nuclear spin in ZnO: Master equation and experiment

    NASA Astrophysics Data System (ADS)

    Buß, J. H.; Rudolph, J.; Wassner, T. A.; Eickhoff, M.; Hägele, D.

    2016-04-01

    We demonstrate the dynamics and optical control of a large quantum mechanical solid state spin system consisting of a donor electron spin strongly coupled to the 9/2 nuclear spin of 115In in the semiconductor ZnO. Comparison of electron spin dynamics observed by time-resolved pump-probe spectroscopy with density matrix theory reveals nuclear spin pumping via optically oriented electron spins, coherent spin-spin interaction, and quantization effects of the ten nuclear spin levels. Modulation of the optical electron spin orientation at frequencies above 1 MHz gives evidence for fast optical manipulation of the nuclear spin state.

  12. Nuclear Spin Conversion in CH4: A Multichannel Relaxation Mechanism.

    PubMed

    Cacciani, Patrice; Cosléou, Jean; Khelkhal, Mohamed; Čermák, Peter; Puzzarini, Cristina

    2016-01-21

    Experiments on nuclear spin interconversion of ortho, para, and meta nuclear spin isomers of the methane molecule have been undertaken in gas phase and cryomatrices. Only the latter environment has led to the observation of the nuclear spin conversion. In this study, a quantitative explanation is given for the first time by considering the coupling of three relaxation paths: meta ⇔ para, meta ⇔ ortho, and ortho ⇔ para. The global evolution of the three populations of spin isomers is thus described by two characteristic times, which have been calculated using the best values of the energy levels for the vibrational ground state, of the intramolecular magnetic interactions, and of the collisional relaxation rates, and for different pressure and temperature conditions. Such calculations also provide an indication for the proper choice of reliable scenarios for experimental separation of the spin isomers of methane. PMID:26681482

  13. Nuclear spin content and constraints on exotic spin-dependent couplings

    NASA Astrophysics Data System (ADS)

    Kimball, D. F. Jackson

    2015-07-01

    There are numerous recent and ongoing experiments employing a variety of atomic species to search for couplings of atomic spins to exotic fields. In order to meaningfully compare these experimental results, the coupling of the exotic field to the atomic spin must be interpreted in terms of the coupling to electron, proton, and neutron spins. Traditionally, constraints from atomic experiments on exotic couplings to neutron and proton spins have been derived using the single-particle Schmidt model for nuclear spin. In this model, particular atomic species are sensitive to either neutron or proton spin couplings, but not both. More recently, semi-empirical models employing nuclear magnetic moment data have been used to derive new constraints for non-valence nucleons. However, comparison of such semi-empirical models to detailed large-scale nuclear shell model calculations and analysis of known physical effects in nuclei show that existing semi-empirical models cannot reliably be used to predict the spin polarization of non-valence nucleons. The results of our re-analysis of nuclear spin content are applied to searches for exotic long-range monopole-dipole and dipole-dipole couplings of nuclei leading to significant revisions of some published constraints.

  14. Nuclear magnetic resonance spectroscopy with single spin sensitivity

    PubMed Central

    Müller, C.; Kong, X.; Cai, J.-M.; Melentijević, K.; Stacey, A.; Markham, M.; Twitchen, D.; Isoya, J.; Pezzagna, S.; Meijer, J.; Du, J. F.; Plenio, M. B.; Naydenov, B.; McGuinness, L. P.; Jelezko, F.

    2014-01-01

    Nuclear magnetic resonance spectroscopy and magnetic resonance imaging at the ultimate sensitivity limit of single molecules or single nuclear spins requires fundamentally new detection strategies. The strong coupling regime, when interaction between sensor and sample spins dominates all other interactions, is one such strategy. In this regime, classically forbidden detection of completely unpolarized nuclei is allowed, going beyond statistical fluctuations in magnetization. Here we realize strong coupling between an atomic (nitrogen–vacancy) sensor and sample nuclei to perform nuclear magnetic resonance on four 29Si spins. We exploit the field gradient created by the diamond atomic sensor, in concert with compressed sensing, to realize imaging protocols, enabling individual nuclei to be located with Angstrom precision. The achieved signal-to-noise ratio under ambient conditions allows single nuclear spin sensitivity to be achieved within seconds. PMID:25146503

  15. Nuclear magnetic resonance spectroscopy with single spin sensitivity.

    PubMed

    Müller, C; Kong, X; Cai, J-M; Melentijević, K; Stacey, A; Markham, M; Twitchen, D; Isoya, J; Pezzagna, S; Meijer, J; Du, J F; Plenio, M B; Naydenov, B; McGuinness, L P; Jelezko, F

    2014-01-01

    Nuclear magnetic resonance spectroscopy and magnetic resonance imaging at the ultimate sensitivity limit of single molecules or single nuclear spins requires fundamentally new detection strategies. The strong coupling regime, when interaction between sensor and sample spins dominates all other interactions, is one such strategy. In this regime, classically forbidden detection of completely unpolarized nuclei is allowed, going beyond statistical fluctuations in magnetization. Here we realize strong coupling between an atomic (nitrogen-vacancy) sensor and sample nuclei to perform nuclear magnetic resonance on four (29)Si spins. We exploit the field gradient created by the diamond atomic sensor, in concert with compressed sensing, to realize imaging protocols, enabling individual nuclei to be located with Angstrom precision. The achieved signal-to-noise ratio under ambient conditions allows single nuclear spin sensitivity to be achieved within seconds. PMID:25146503

  16. Highly selective detection of individual nuclear spins with rotary echo on an electron spin probe

    DOE PAGESBeta

    Mkhitaryan, V. V.; Jelezko, F.; Dobrovitski, V. V.

    2015-10-26

    We consider an electronic spin, such as a nitrogen-vacancy center in diamond, weakly coupled to a large number of nuclear spins, and subjected to the Rabi driving with a periodically alternating phase. We show that by switching the driving phase synchronously with the precession of a given nuclear spin, the interaction to this spin is selectively enhanced, while the rest of the bath remains decoupled. The enhancement is of resonant character. The key feature of the suggested scheme is that the width of the resonance is adjustable, and can be greatly decreased by increasing the driving strength. Thus, the resonancemore » can be significantly narrowed, by a factor of 10–100 in comparison with the existing detection methods. Significant improvement in selectivity is explained analytically and confirmed by direct numerical many-spin simulations. As a result, the method can be applied to a wide range of solid-state systems.« less

  17. Highly selective detection of individual nuclear spins with rotary echo on an electron spin probe

    SciTech Connect

    Mkhitaryan, V. V.; Jelezko, F.; Dobrovitski, V. V.

    2015-10-26

    We consider an electronic spin, such as a nitrogen-vacancy center in diamond, weakly coupled to a large number of nuclear spins, and subjected to the Rabi driving with a periodically alternating phase. We show that by switching the driving phase synchronously with the precession of a given nuclear spin, the interaction to this spin is selectively enhanced, while the rest of the bath remains decoupled. The enhancement is of resonant character. The key feature of the suggested scheme is that the width of the resonance is adjustable, and can be greatly decreased by increasing the driving strength. Thus, the resonance can be significantly narrowed, by a factor of 10–100 in comparison with the existing detection methods. Significant improvement in selectivity is explained analytically and confirmed by direct numerical many-spin simulations. As a result, the method can be applied to a wide range of solid-state systems.

  18. Highly selective detection of individual nuclear spins with rotary echo on an electron spin probe

    PubMed Central

    Mkhitaryan, V. V.; Jelezko, F.; Dobrovitski, V. V.

    2015-01-01

    We consider an electronic spin, such as a nitrogen-vacancy center in diamond, weakly coupled to a large number of nuclear spins, and subjected to the Rabi driving with a periodically alternating phase. We show that by switching the driving phase synchronously with the precession of a given nuclear spin, the interaction to this spin is selectively enhanced, while the rest of the bath remains decoupled. The enhancement is of resonant character. The key feature of the suggested scheme is that the width of the resonance is adjustable, and can be greatly decreased by increasing the driving strength. Thus, the resonance can be significantly narrowed, by a factor of 10–100 in comparison with the existing detection methods. Significant improvement in selectivity is explained analytically and confirmed by direct numerical many-spin simulations. The method can be applied to a wide range of solid-state systems. PMID:26497777

  19. Highly selective detection of individual nuclear spins with rotary echo on an electron spin probe

    NASA Astrophysics Data System (ADS)

    Mkhitaryan, V. V.; Jelezko, F.; Dobrovitski, V. V.

    2015-10-01

    We consider an electronic spin, such as a nitrogen-vacancy center in diamond, weakly coupled to a large number of nuclear spins, and subjected to the Rabi driving with a periodically alternating phase. We show that by switching the driving phase synchronously with the precession of a given nuclear spin, the interaction to this spin is selectively enhanced, while the rest of the bath remains decoupled. The enhancement is of resonant character. The key feature of the suggested scheme is that the width of the resonance is adjustable, and can be greatly decreased by increasing the driving strength. Thus, the resonance can be significantly narrowed, by a factor of 10-100 in comparison with the existing detection methods. Significant improvement in selectivity is explained analytically and confirmed by direct numerical many-spin simulations. The method can be applied to a wide range of solid-state systems.

  20. Flux noise in SQUIDs: Electron versus nuclear spins

    NASA Astrophysics Data System (ADS)

    de Sousa, Rogerio; Laforest, Stephanie

    2015-03-01

    Superconducting Quantum Interference Devices (SQUIDs) are limited by intrinsic flux noise whose origin is unknown. We develop a method to accurately calculate the flux produced by spin impurities in realistic superconducting thin film wires, and show that the flux produced by each spin is much larger than anticipated by former calculations. Remarkably, the total flux noise power due to electron spins at the thin side surface of the wires is found to be of similar magnitude as the one due to electrons at the wide top surface of the wires. In addition, flux noise due to lattice nuclear spins in the bulk of the wires is found to be a sizable fraction of the total noise for some SQUID geometries. We discuss the relative importance of electron and nuclear spin species in determining the total noise power, and propose strategies to design SQUIDs with lower flux noise. We acknowledge support from the Canadian agency NSERC through its Discovery and Engage programs.

  1. Calculation of nuclear spin-spin coupling constants using frozen density embedding

    SciTech Connect

    Götz, Andreas W.; Autschbach, Jochen; Visscher, Lucas

    2014-03-14

    We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

  2. Calculation of nuclear spin-spin coupling constants using frozen density embedding

    NASA Astrophysics Data System (ADS)

    Götz, Andreas W.; Autschbach, Jochen; Visscher, Lucas

    2014-03-01

    We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between 199Hg and 13C upon coordination of dimethylsulfoxide solvent molecules.

  3. Nuclear-spin observation of noise spectra in semiconductors

    NASA Astrophysics Data System (ADS)

    Sasaki, Susumu; Yuge, Tatsuro; Nishimori, Masashi; Kawanago, Takashi; Hirayama, Yoshiro

    2013-12-01

    We propose a systematic method of obtaining the spectra of noises that cause the decoherence of spins in solids. Based on this method, we experimentally show that this method can be applied to nuclear spins in semiconductors. We clarify that the spectral intensity must be derived from the long-time tail of the multiple-echo decay. To obtain higher-frequency noise, the inversion-pulse interval must be as short as possible, which required us to employ the alternating-phase Carr-Purcell sequence instead of the widely used Carr-Purcell Meiboom-Gill. For 75As nuclear spin in variously-doped GaAs, we observed a Lorentzian spectrum, instead of the commonly observed 1/f spectrum. This indicates that the nuclear spins are indeed in a coherently-controlled state.

  4. Nuclear-spin observation of noise spectra in semiconductors

    SciTech Connect

    Sasaki, Susumu; Nishimori, Masashi; Kawanago, Takashi; Yuge, Tatsuro; Hirayama, Yoshiro

    2013-12-04

    We propose a systematic method of obtaining the spectra of noises that cause the decoherence of spins in solids. Based on this method, we experimentally show that this method can be applied to nuclear spins in semiconductors. We clarify that the spectral intensity must be derived from the long-time tail of the multiple-echo decay. To obtain higher-frequency noise, the inversion-pulse interval must be as short as possible, which required us to employ the alternating-phase Carr-Purcell sequence instead of the widely used Carr-Purcell Meiboom-Gill. For {sup 75}As nuclear spin in variously-doped GaAs, we observed a Lorentzian spectrum, instead of the commonly observed 1/f spectrum. This indicates that the nuclear spins are indeed in a coherently-controlled state.

  5. Analysis of the transient response of nuclear spins in GaAs with/without nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Rasly, Mahmoud; Lin, Zhichao; Yamamoto, Masafumi; Uemura, Tetsuya

    2016-05-01

    As an alternative to studying the steady-state responses of nuclear spins in solid state systems, working within a transient-state framework can reveal interesting phenomena. The response of nuclear spins in GaAs to a changing magnetic field was analyzed based on the time evolution of nuclear spin temperature. Simulation results well reproduced our experimental results for the transient oblique Hanle signals observed in an all-electrical spin injection device. The analysis showed that the so called dynamic nuclear polarization can be treated as a cooling tool for the nuclear spins: It works as a provider to exchange spin angular momentum between polarized electron spins and nuclear spins through the hyperfine interaction, leading to an increase in the nuclear polarization. In addition, a time-delay of the nuclear spin temperature with a fast sweep of the external magnetic field produces a possible transient state for the nuclear spin polarization. On the other hand, the nuclear magnetic resonance acts as a heating tool for a nuclear spin system. This causes the nuclear spin temperature to jump to infinity: i.e., the average nuclear spins along with the nuclear field vanish at resonant fields of 75As, 69Ga and 71Ga, showing an interesting step-dip structure in the oblique Hanle signals. These analyses provide a quantitative understanding of nuclear spin dynamics in semiconductors for application in future computation processing.

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

    SciTech Connect

    Amaha, S.; Hatano, T.; Tarucha, S.; Gupta, J. A.; Austing, D. G.

    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.

  7. Optical hyperpolarization of 13C nuclear spins in nanodiamond ensembles

    NASA Astrophysics Data System (ADS)

    Chen, Q.; Schwarz, I.; Jelezko, F.; Retzker, A.; Plenio, M. B.

    2015-11-01

    Dynamical nuclear polarization holds the key for orders of magnitude enhancements of nuclear magnetic resonance signals which, in turn, would enable a wide range of novel applications in biomedical sciences. However, current implementations of DNP require cryogenic temperatures and long times for achieving high polarization. Here we propose and analyze in detail protocols that can achieve rapid hyperpolarization of 13C nuclear spins in randomly oriented ensembles of nanodiamonds at room temperature. Our protocols exploit a combination of optical polarization of electron spins in nitrogen-vacancy centers and the transfer of this polarization to 13C nuclei by means of microwave control to overcome the severe challenges that are posed by the random orientation of the nanodiamonds and their nitrogen-vacancy centers. Specifically, these random orientations result in exceedingly large energy variations of the electron spin levels that render the polarization and coherent control of the nitrogen-vacancy center electron spins as well as the control of their coherent interaction with the surrounding 13C nuclear spins highly inefficient. We address these challenges by a combination of an off-resonant microwave double resonance scheme in conjunction with a realization of the integrated solid effect which, together with adiabatic rotations of external magnetic fields or rotations of nanodiamonds, leads to a protocol that achieves high levels of hyperpolarization of the entire nuclear-spin bath in a randomly oriented ensemble of nanodiamonds even at room temperature. This hyperpolarization together with the long nuclear-spin polarization lifetimes in nanodiamonds and the relatively high density of 13C nuclei has the potential to result in a major signal enhancement in 13C nuclear magnetic resonance imaging and suggests functionalized and hyperpolarized nanodiamonds as a unique probe for molecular imaging both in vitro and in vivo.

  8. Spin constraints on nuclear energy density functionals

    NASA Astrophysics Data System (ADS)

    Robledo, L. M.; Bernard, R. N.; Bertsch, G. F.

    2014-02-01

    The Gallagher-Moszkowski rule in the spectroscopy of odd-odd nuclei imposes a new spin constraint on the energy functionals for self-consistent mean field theory. The commonly used parametrization of the effective three-body interaction in the Gogny and Skyrme families of energy functionals is ill suited to satisfy the spin constraint. In particular, the Gogny parametrization of the three-body interaction has the spin dependence opposite to that required by the observed spectra. The two-body part has a correct sign, but in combination the rule is violated as often as not. We conclude that a new functional form is needed for the effective three-body interaction that can take into better account the different spin-isospin channels of the interaction.

  9. Anomalous organic magnetoresistance from competing carrier-spin-dependent interactions with localized electronic and nuclear spins

    NASA Astrophysics Data System (ADS)

    Flatté, Michael E.

    Transport of carriers through disordered electronic energy landscapes occurs via hopping or tunneling through various sites, and can enhance the effects of carrier spin dynamics on the transport. When incoherent hopping preserves the spin orientation of carriers, the magnetic-field-dependent correlations between pairs of spins influence the charge conductivity of the material. Examples of these phenomena have been identified in hopping transport in organic semiconductors and colloidal quantum dots, as well as tunneling through oxide barriers in complex oxide devices, among other materials. The resulting room-temperature magnetic field effects on the conductivity or electroluminescence require external fields of only a few milliTesla. These magnetic field effects can be dramatically modified by changes in the local spin environment. Recent theoretical and experimental work has identified a regime for low-field magnetoresistance in organic semiconductors in which the spin-relaxing effects of localized nuclear spins and electronic spins interfere1. The regime is studied experimentally by the controlled addition of localized electronic spins, through the addition of a stable free radical (galvinoxyl) to a material (MEH-PPV) that exhibits substantial room-temperature magnetoresistance (20 initially suppressed by the doping, as the localized electronic spin mixes one of the two spins whose correlation controls the transport. At intermediate doping, when one spin is fully decohered but the other is not, there is a regime where the magnetoresistance is insensitive to the doping level. For much greater doping concentrations the magnetoresistance is fully suppressed as both spins that control the charge conductivity of the material are mixed. The behavior is described within a theoretical model describing the effect of carrier spin dynamics on the current. Generalizations to amorphous and other disordered crystalline semiconductors will also be described. This work was supported by DOE and an ARO MURI and was done in collaboration with N. J. Harmon, K. Sahin-Tiras, Y. Wang and M. Wohlgenannt.

  10. Nuclear spin conversion of methane in solid parahydrogen.

    PubMed

    Miyamoto, Yuki; Fushitani, Mizuho; Ando, Daisuke; Momose, Takamasa

    2008-03-21

    The nuclear spin conversion of CH(4) and CD(4) isolated in solid parahydrogen was investigated by high resolution Fourier transform infrared spectroscopy. From the analysis of the temporal changes of rovibrational absorption spectra, the nuclear spin conversion rates associated with the rotational relaxation from the J=1 state to the J=0 state for both species were determined at temperatures between 1 and 6 K. The conversion rate of CD(4) was found to be 2-100 times faster than that of CH(4) in this temperature range. The faster conversion in CD(4) is attributed to the quadrupole interaction of D atoms in CD(4), while the conversion in CH(4) takes place mainly through the nuclear spin-nuclear spin interaction. The conversion rates depend on crystal temperature strongly above 3.5 K for CH(4) and above 2 K for CD(4), while the rates were almost constant below these temperatures. The temperature dependence indicates that the one-phonon process is dominant at low temperatures, while two-phonon processes become important at higher temperatures as a cause of the nuclear spin conversion. PMID:18361586

  11. Dephasing due to Nuclear Spins in Large-Amplitude Electric Dipole Spin Resonance.

    PubMed

    Chesi, Stefano; Yang, Li-Ping; Loss, Daniel

    2016-02-12

    We analyze effects of the hyperfine interaction on electric dipole spin resonance when the amplitude of the quantum-dot motion becomes comparable or larger than the quantum dot's size. Away from the well-known small-drive regime, the important role played by transverse nuclear fluctuations leads to a Gaussian decay with characteristic dependence on drive strength and detuning. A characterization of spin-flip gate fidelity, in the presence of such additional drive-dependent dephasing, shows that vanishingly small errors can still be achieved at sufficiently large amplitudes. Based on our theory, we analyze recent electric dipole spin resonance experiments relying on spin-orbit interactions or the slanting field of a micromagnet. We find that such experiments are already in a regime with significant effects of transverse nuclear fluctuations and the form of decay of the Rabi oscillations can be reproduced well by our theory. PMID:26919009

  12. Dephasing due to Nuclear Spins in Large-Amplitude Electric Dipole Spin Resonance

    NASA Astrophysics Data System (ADS)

    Chesi, Stefano; Yang, Li-Ping; Loss, Daniel

    2016-02-01

    We analyze effects of the hyperfine interaction on electric dipole spin resonance when the amplitude of the quantum-dot motion becomes comparable or larger than the quantum dot's size. Away from the well-known small-drive regime, the important role played by transverse nuclear fluctuations leads to a Gaussian decay with characteristic dependence on drive strength and detuning. A characterization of spin-flip gate fidelity, in the presence of such additional drive-dependent dephasing, shows that vanishingly small errors can still be achieved at sufficiently large amplitudes. Based on our theory, we analyze recent electric dipole spin resonance experiments relying on spin-orbit interactions or the slanting field of a micromagnet. We find that such experiments are already in a regime with significant effects of transverse nuclear fluctuations and the form of decay of the Rabi oscillations can be reproduced well by our theory.

  13. Spin dynamics of a confined electron interacting with magnetic or nuclear spins: A semiclassical approach

    NASA Astrophysics Data System (ADS)

    Dietl, Tomasz

    2015-03-01

    A physically transparent and mathematically simple semiclassical model is employed to examine dynamics in the central-spin problem. The results reproduce previous findings obtained by various quantum approaches and, at the same time, provide information on the electron spin dynamics and Berry's phase effects over a wider range of experimentally relevant parameters than available previously. This development is relevant to dynamics of bound magnetic polarons and spin dephasing of an electron trapped by an impurity or a quantum dot, and coupled by a contact interaction to neighboring localized magnetic impurities or nuclear spins. Furthermore, it substantiates the applicability of semiclassical models to simulate dynamic properties of spintronic nanostructures with a mesoscopic number of spins.

  14. Dynamics of a mesoscopic nuclear spin ensemble interacting with an optically driven electron spin

    NASA Astrophysics Data System (ADS)

    Stanley, M. J.; Matthiesen, C.; Hansom, J.; Le Gall, C.; Schulte, C. H. H.; Clarke, E.; Atatüre, M.

    2014-11-01

    The ability to discriminate between simultaneously occurring noise sources in the local environment of semiconductor InGaAs quantum dots, such as electric and magnetic field fluctuations, is key to understanding their respective dynamics and their effect on quantum dot coherence properties. We present a discriminatory approach to all-optical sensing based on two-color resonance fluorescence of a quantum dot charged with a single electron. Our measurements show that local magnetic field fluctuations due to nuclear spins in the absence of an external magnetic field are described by two correlation times, both in the microsecond regime. The nuclear spin bath dynamics show a strong dependence on the strength of resonant probing, with correlation times increasing by a factor of 4 as the optical transition is saturated. We interpret the behavior as motional averaging of both the Knight field of the resident electron spin and the hyperfine-mediated nuclear spin-spin interaction due to optically induced electron spin flips.

  15. Quantum and classical correlations in electron-nuclear spin echo

    SciTech Connect

    Zobov, V. E.

    2014-11-15

    The quantum properties of dynamic correlations in a system of an electron spin surrounded by nuclear spins under the conditions of free induction decay and electron spin echo have been studied. Analytical results for the time evolution of mutual information, classical part of correlations, and quantum part characterized by quantum discord have been obtained within the central-spin model in the high-temperature approximation. The same formulas describe discord in both free induction decay and spin echo although the time and magnetic field dependences are different because of difference in the parameters entering into the formulas. Changes in discord in the presence of the nuclear polarization β{sub I} in addition to the electron polarization β{sub S} have been calculated. It has been shown that the method of reduction of the density matrix to a two-spin electron-nuclear system provides a qualitatively correct description of pair correlations playing the main role at β{sub S} ≈ β{sub I} and small times. At large times, such correlations decay and multispin correlations ensuring nonzero mutual information and zero quantum discord become dominant.

  16. Theoretical aspects of Magic Angle Spinning - Dynamic Nuclear Polarization

    NASA Astrophysics Data System (ADS)

    Mentink-Vigier, Frederic; Akbey, Ümit; Oschkinat, Hartmut; Vega, Shimon; Feintuch, Akiva

    2015-09-01

    Magic Angle Spinning (MAS) combined with Dynamic Nuclear Polarization (DNP) has been proven in recent years to be a very powerful method for increasing solid-state NMR signals. Since the advent of biradicals such as TOTAPOL to increase the nuclear polarization new classes of radicals, with larger molecular weight and/or different spin properties have been developed. These have led to unprecedented signal gain, with varying results for different experimental parameters, in particular the microwave irradiation strength, the static field, and the spinning frequency. Recently it has been demonstrated that sample spinning imposes DNP enhancement processes that differ from the active DNP mechanism in static samples as upon sample spinning the DNP enhancements are the results of energy level anticrossings occurring periodically during each rotor cycle. In this work we present experimental results with regards to the MAS frequency dependence of the DNP enhancement profiles of four nitroxide-based radicals at two different sets of temperature, 110 and 160 K. In fact, different magnitudes of reduction in enhancement are observed with increasing spinning frequency. Our simulation code for calculating MAS-DNP powder enhancements of small model spin systems has been improved to extend our studies of the influence of the interaction and relaxation parameters on powder enhancements. To achieve a better understanding we simulated the spin dynamics of a single three-spin system {ea -eb - n } during its steady state rotor periods and used the Landau-Zener formula to characterize the influence of the different anti-crossings on the polarizations of the system and their necessary action for reaching steady state conditions together with spin relaxation processes. Based on these model calculations we demonstrate that the maximum steady state nuclear polarization cannot become larger than the maximum polarization difference between the two electrons during the steady state rotor cycle. This study also shows the complexity of the MAS-DNP process and therefore the necessity to rely on numerical simulations for understanding parametric dependencies of the enhancements. Finally an extension of the spin system up to five spins allowed us to probe the first steps of the transfer of polarization from the nuclei coupled to the electrons to further away nuclei, demonstrating a decrease in the spin-diffusion barrier under MAS conditions.

  17. Fast room-temperature phase gate on a single nuclear spin in diamond.

    PubMed

    Sangtawesin, S; Brundage, T O; Petta, J R

    2014-07-11

    Nuclear spins support long lived quantum coherence due to weak coupling to the environment, but are difficult to rapidly control using nuclear magnetic resonance as a result of the small nuclear magnetic moment. We demonstrate a fast ∼500  ns nuclear spin phase gate on a (14)N nuclear spin qubit intrinsic to a nitrogen-vacancy center in diamond. The phase gate is enabled by the hyperfine interaction and off-resonance driving of electron spin transitions. Repeated applications of the phase gate bang-bang decouple the nuclear spin from the environment, locking the spin state for up to ∼140  μs. PMID:25062156

  18. Fast Room-Temperature Phase Gate on a Single Nuclear Spin in Diamond

    NASA Astrophysics Data System (ADS)

    Sangtawesin, S.; Brundage, T. O.; Petta, J. R.

    2014-07-01

    Nuclear spins support long lived quantum coherence due to weak coupling to the environment, but are difficult to rapidly control using nuclear magnetic resonance as a result of the small nuclear magnetic moment. We demonstrate a fast ˜500 ns nuclear spin phase gate on a N14 nuclear spin qubit intrinsic to a nitrogen-vacancy center in diamond. The phase gate is enabled by the hyperfine interaction and off-resonance driving of electron spin transitions. Repeated applications of the phase gate bang-bang decouple the nuclear spin from the environment, locking the spin state for up to ˜140 μs.

  19. Optical Polarization of Nuclear Spins in Silicon Carbide

    NASA Astrophysics Data System (ADS)

    Falk, Abram L.; Klimov, Paul V.; Ivády, Viktor; Szász, Krisztián; Christle, David J.; Koehl, William F.; Gali, Ádám; Awschalom, David D.

    2015-06-01

    We demonstrate optically pumped dynamic nuclear polarization of 29Si nuclear spins that are strongly coupled to paramagnetic color centers in 4 H - and 6 H -SiC. The 9 9 % ±1 % degree of polarization that we observe at room temperature corresponds to an effective nuclear temperature of 5 μ K . By combining ab initio theory with the experimental identification of the color centers' optically excited states, we quantitatively model how the polarization derives from hyperfine-mediated level anticrossings. These results lay a foundation for SiC-based quantum memories, nuclear gyroscopes, and hyperpolarized probes for magnetic resonance imaging.

  20. Nuclear Spin Gyroscope Based on an Atomic Comagnetometer

    SciTech Connect

    Kornack, T.W.; Ghosh, R.K.; Romalis, M.V.

    2005-12-02

    We describe a nuclear spin gyroscope based on an alkali-metal-noble-gas comagnetometer. Optically pumped alkali-metal vapor is used to polarize the noble-gas atoms and detect their gyroscopic precession. Spin precession due to magnetic fields as well as their gradients and transients can be cancelled in this arrangement. The sensitivity is enhanced by using a high-density alkali-metal vapor in a spin-exchange relaxation free regime. With a K-{sup 3}He comagnetometer we demonstrate rotation sensitivity of 5x10{sup -7} rad s{sup -1} Hz{sup -1/2}, equivalent to a magnetic field sensitivity of 2.5 fT/Hz{sup 1/2}. The rotation signal can be increased by a factor of 10 using {sup 21}Ne with a smaller magnetic moment. The comagnetometer is also a promising tool in searches for anomalous spin couplings beyond the standard model.

  1. Multistability and spin diffusion enhanced lifetimes in dynamic nuclear polarization in a double quantum dot

    NASA Astrophysics Data System (ADS)

    Forster, F.; Mühlbacher, M.; Schuh, D.; Wegscheider, W.; Giedke, G.; Ludwig, S.

    2015-12-01

    The control of nuclear spins in quantum dots is essential to explore their many-body dynamics and exploit their prospects for quantum information processing. We present a unique combination of dynamic nuclear spin polarization and electric-dipole-induced spin resonance in an electrostatically defined double quantum dot (DQD) exposed to the strongly inhomogeneous field of two on-chip nanomagnets. Our experiments provide direct and unrivaled access to the nuclear spin polarization distribution and allow us to establish and characterize multiple fixed points. Further, we demonstrate polarization of the DQD environment by nuclear spin diffusion which significantly stabilizes the nuclear spins inside the DQD.

  2. Nuclear moments of inertia at high spin

    SciTech Connect

    Deleplanque, M.A.

    1982-10-01

    The competition between collective motion and alignment at high spin can be evaluated by measuring two complementary dynamic moments of inertia. The first, I band, measured in ..gamma..-..gamma.. correlation experiments, relates to the collective properties of the nucleus. A new moment of inertia I/sub eff/ is defined here, which contains both collective and alignment effects. Both of these can be measured in continuum ..gamma..-ray spectra of rotational nuclei up to high frequencies. The evolution of ..gamma..-ray spectra for Er nuclei from mass 160 to 154 shows that shell effects can directly be observed in the spectra of the lighter nuclei.

  3. Search for an Atomic EDM with Optical-Coupling Nuclear Spin Oscillator

    SciTech Connect

    Asahi, K.; Uchida, M.; Inoue, T.; Hatakeyama, N.; Yoshimi, A.

    2007-06-13

    We have constructed a nuclear spin oscillator of a new type, that employs a feedback scheme based on an optical spin detection and suceeding spin control by a transverse field application. This spin oscillator parallels the conventional spin maser in many points, but exhibits advantages and requirements that are different from those with the spin maser. By means of the optical-coupling nuclear spin oscillator, an experimental setup to search for an electric dipole moment (EDM) in a spin 1/2 diamagnetic atom 129Xe is being developed.

  4. Fast Room-Temperature Phase Gate on a Single Nuclear Spin in Diamond

    NASA Astrophysics Data System (ADS)

    Sangtawesin, S.; Brundage, T. O.; Petta, J. R.

    2015-03-01

    Nuclear spins support long lived quantum coherence due to weak coupling to the environment, but are difficult to rapidly control using nuclear magnetic resonance as a result of the small nuclear magnetic moment. We demonstrate a fast ~ 500 ns nuclear spin phase gate on a 14N nuclear spin qubit intrinsic to a nitrogen-vacancy center in high purity diamond. This phase gate is achieved by utilizing electron-nuclear hyperfine interaction. By driving off-resonant Rabi oscillations on the electronic spin, we can generate an arbitrary phase gate on the nuclear spin. We also demonstrate that repeated applications of π-phase gates can bang-bang decouple the nuclear spin from the environment, locking the spin state for up to 140 μs. Research was supported by the Sloan and Packard Foundations, the National Science Foundation through Awards DMR-0819860 and DMR-0846341, and the Army Research Office through PECASE Award W911NF-08-1-0189.

  5. Dynamics of nuclear spin polarization induced and detected by coherently precessing electron spins in fluorine-doped ZnSe

    NASA Astrophysics Data System (ADS)

    Heisterkamp, F.; Kirstein, E.; Greilich, A.; Zhukov, E. A.; Kazimierczuk, T.; Yakovlev, D. R.; Pawlis, A.; Bayer, M.

    2016-02-01

    We study the dynamics of optically induced nuclear spin polarization in a fluorine-doped ZnSe epilayer via time-resolved Kerr rotation. The nuclear polarization in the vicinity of a fluorine donor is induced by interaction with coherently precessing electron spins in a magnetic field applied in the Voigt geometry. It is detected by nuclei-induced changes in the electron spin coherence signal. This all-optical technique allows us to measure the longitudinal spin relaxation time T1 of the 77Se isotope in a magnetic field range from 10 to 130 mT under illumination. We combine the optical technique with radio frequency methods to address the coherent spin dynamics of the nuclei and measure Rabi oscillations, Ramsey fringes, and the nuclear spin echo. The inhomogeneous spin dephasing time T2* and the spin coherence time T2 of the 77Se isotope are measured. While the T1 time is on the order of several milliseconds, the T2 time is several hundred microseconds. The experimentally determined condition T1≫T2 verifies the validity of the classical model of nuclear spin cooling for describing the optically induced nuclear spin polarization.

  6. Investigation of the Possibility of Using Nuclear Magnetic Spin Alignment

    NASA Technical Reports Server (NTRS)

    Dent, William V., Jr.

    1998-01-01

    The goal of the program to investigate a "Gasdynamic fusion propulsion system for space exploration" is to develop a fusion propulsion system for a manned mission to the planet mars. A study using Deuterium and Tritium atoms are currently in progress. When these atoms under-go fusion, the resulting neutrons and alpha particles are emitted in random directions (isotropically). The probable direction of emission is equal for all directions, thus resulting in wasted energy, massive shielding and cooling requirements, and serious problems with the physics of achieving fusion. If the nuclear magnetic spin moments of the deuterium and tritium nuclei could be precisely aligned at the moment of fusion, the stream of emitted neutrons could be directed out the rear of the spacecraft for thrust and the alpha particles directed forward into an electromagnet ot produce electricity to continue operating the fusion engine. The following supporting topics are discussed: nuclear magnetic moments and spin precession in magnetic field, nuclear spin quantum mechanics, kinematics of nuclear reactions, and angular distribution of particles.

  7. Nuclear-spin-lattice relaxation in rhenium metal

    SciTech Connect

    Dimitropoulos, C.; Bucher, J.P.; Borsa, F.; Corti, M.

    1989-04-01

    Nuclear-spin-lattice relaxation measurements are presented for /sup 187/Re in Re metal as a function of temperature. The relaxation transition probabilities were extracted from the nuclear magnetization recovery curves both in high magnetic field (H/sub 0/ = 8 T) nuclear-magnetic-resonance experiments and in nuclear-quadrupole-resonance (H/sub 0/ = 0) experiments. It is found that the dominant relaxation mechanisms is due to magnetic rather then quadrupolar hyperfine interaction with W/sub M/ = 1.32 T. The data are analyzed in terms of the electronic structure of Re metal. The analysis confirms that Re is a ''weakly enhanced'' transition metal with a nuclear relaxation rate dominated by the s-contact hyperfine interaction.

  8. Nuclear-spin lattice relaxation and magnetic-ion spin fluctuations in Heisenberg antiferromagnets below TN

    NASA Astrophysics Data System (ADS)

    Engelsberg, M.; Albino O. de Aguiar, J.

    1985-04-01

    The results of measurements on the magnetic field and temperature dependences of the 19F nuclear-spin lattice relaxation time T1 in KNiF3 for T<~0.04TN are reported. It is concluded that a relaxation mechanism that had been previously proposed to interpret the low-temperature field dependence of T1 in RbMnF3 does not explain our experimental results in KNiF3. Some similarities in the behavior of both systems suggest that a common mechanism may be responsible for spin-lattice relaxation in either case. We discuss the possibility that this mechanism may involve a diffusive mode below TN with a central peak in the relevant magnetic-ion spin correlation function.

  9. Microtesla SABRE enables 10% nitrogen-15 nuclear spin polarization.

    PubMed

    Theis, Thomas; Truong, Milton L; Coffey, Aaron M; Shchepin, Roman V; Waddell, Kevin W; Shi, Fan; Goodson, Boyd M; Warren, Warren S; Chekmenev, Eduard Y

    2015-02-01

    Parahydrogen is demonstrated to efficiently transfer its nuclear spin hyperpolarization to nitrogen-15 in pyridine and nicotinamide (vitamin B(3) amide) by conducting "signal amplification by reversible exchange" (SABRE) at microtesla fields within a magnetic shield. Following transfer of the sample from the magnetic shield chamber to a conventional NMR spectrometer, the (15)N NMR signals for these molecules are enhanced by ∼30,000- and ∼20,000-fold at 9.4 T, corresponding to ∼10% and ∼7% nuclear spin polarization, respectively. This method, dubbed "SABRE in shield enables alignment transfer to heteronuclei" or "SABRE-SHEATH", promises to be a simple, cost-effective way to hyperpolarize heteronuclei. It may be particularly useful for in vivo applications because of longer hyperpolarization lifetimes, lack of background signal, and facile chemical-shift discrimination of different species. PMID:25583142

  10. Flux-vector model of spin noise in superconducting circuits: Electron versus nuclear spins and role of phase transition

    NASA Astrophysics Data System (ADS)

    LaForest, S.; de Sousa, Rogério

    2015-08-01

    Superconducting quantum interference devices (SQUIDs) and other superconducting circuits are limited by intrinsic flux noise with spectral density 1 /fα with α <1 whose origin is believed to be due to spin impurities. Here, we present a theory of flux noise that takes into account the vectorial nature of the coupling of spins to superconducting wires. We present explicit numerical calculations of the flux-noise power (spectral density integrated over all frequencies) for electron impurities and lattice nuclear spins under several different assumptions. The noise power is shown to be dominated by surface electron spins near the wire edges, with bulk lattice nuclear spins contributing ˜5 % of the noise power in aluminum and niobium wires. We consider the role of electron spin phase transitions, showing that the spin-spin correlation length (describing, e.g., the average size of ferromagnetic spin clusters) greatly impacts the scaling of flux noise with wire geometry. Remarkably, the flux-noise power is exactly equal to zero when the spins are polarized along the flux-vector direction, forming what we call a poloidal state. Flux noise is nonzero for other spin textures, but gets reduced in the presence of correlated ferromagnetic fluctuations between the top and bottom wire surfaces, where the flux vectors are antiparallel. This demonstrates that engineering spin textures and/or intersurface correlation provides a method to reduce flux noise in superconducting devices.

  11. Spin Density Matrices for Nuclear Density Functionals with Parity Violation

    NASA Astrophysics Data System (ADS)

    Barrett, Bruce; Giraud, Bertrand

    2010-11-01

    Within the context of the radial density functional [1], we apply the spin density matrix (SDM) used in atomic and molecular physics [2] to nuclear physics. The vector part of the SDM defines a ``hedgehog'' situation, which exists only if nuclear states contain some amount of parity violation. Thus, looking for the vector profile of the SDM could be used as a test for parity violation in nuclei. The difference between the scalar profile and the vector profile of the SDM will be illustrated by a toy model. [4pt] [1] B. G. Giraud, Phys. Rev. C 78, 014307 (2008).[0pt] [2] A. Goerling, Phys. Rev. A 47, 2783 (1993).

  12. Room-temperature in situ nuclear spin hyperpolarization from optically pumped nitrogen vacancy centres in diamond

    NASA Astrophysics Data System (ADS)

    King, Jonathan P.; Jeong, Keunhong; Vassiliou, Christophoros C.; Shin, Chang S.; Page, Ralph H.; Avalos, Claudia E.; Wang, Hai-Jing; Pines, Alexander

    2015-12-01

    Low detection sensitivity stemming from the weak polarization of nuclear spins is a primary limitation of magnetic resonance spectroscopy and imaging. Methods have been developed to enhance nuclear spin polarization but they typically require high magnetic fields, cryogenic temperatures or sample transfer between magnets. Here we report bulk, room-temperature hyperpolarization of 13C nuclear spins observed via high-field magnetic resonance. The technique harnesses the high optically induced spin polarization of diamond nitrogen vacancy centres at room temperature in combination with dynamic nuclear polarization. We observe bulk nuclear spin polarization of 6%, an enhancement of ~170,000 over thermal equilibrium. The signal of the hyperpolarized spins was detected in situ with a standard nuclear magnetic resonance probe without the need for sample shuttling or precise crystal orientation. Hyperpolarization via optical pumping/dynamic nuclear polarization should function at arbitrary magnetic fields enabling orders of magnitude sensitivity enhancement for nuclear magnetic resonance of solids and liquids under ambient conditions.

  13. Nuclear spin-spin coupling in a van der Waals-bonded system: xenon dimer.

    PubMed

    Vaara, Juha; Hanni, Matti; Jokisaari, Jukka

    2013-03-14

    Nuclear spin-spin coupling over van der Waals bond has recently been observed via the frequency shift of solute protons in a solution containing optically hyperpolarized (129)Xe nuclei. We carry out a first-principles computational study of the prototypic van der Waals-bonded xenon dimer, where the spin-spin coupling between two magnetically non-equivalent isotopes, J((129)Xe - (131)Xe), is observable. We use relativistic theory at the four-component Dirac-Hartree-Fock and Dirac-density-functional theory levels using novel completeness-optimized Gaussian basis sets and choosing the functional based on a comparison with correlated ab initio methods at the nonrelativistic level. J-coupling curves are provided at different levels of theory as functions of the internuclear distance in the xenon dimer, demonstrating cross-coupling effects between relativity and electron correlation for this property. Calculations on small Xe clusters are used to estimate the importance of many-atom effects on J((129)Xe - (131)Xe). Possibilities of observing J((129)Xe - (131)Xe) in liquid xenon are critically examined, based on molecular dynamics simulation. A simplistic spherical model is set up for the xenon dimer confined in a cavity, such as in microporous materials. It is shown that the on the average shorter internuclear distance enforced by the confinement increases the magnitude of the coupling as compared to the bulk liquid case, rendering J((129)Xe - (131)Xe) in a cavity a feasible target for experimental investigation. PMID:23514495

  14. Imaging nuclear spins weakly coupled to a probe paramagnetic center

    NASA Astrophysics Data System (ADS)

    Laraoui, Abdelghani; Pagliero, Daniela; Meriles, Carlos A.

    2015-05-01

    Optically detected paramagnetic centers in wide-band-gap semiconductors are emerging as a promising platform for nanoscale metrology at room temperature. Of particular interest are applications where the center is used as a probe to interrogate other spins that cannot be observed directly. Using the nitrogen-vacancy (NV) center in diamond as a model system, we propose a strategy to determine the spatial coordinates of weakly coupled nuclear spins. The central idea is to label the target nucleus with a spin polarization that depends on its spatial location, which is subsequently revealed by making this polarization flow back to the NV for readout. Using extensive analytical and numerical modeling, we show that the technique can attain high spatial resolution depending on the NV lifetime and target spin location. No external magnetic field gradient is required, which circumvents complications resulting from changes in the direction of the applied magnetic field, and considerably simplifies the required instrumentation. Extensions of the present technique may be adapted to pinpoint the locations of other paramagnetic centers in the NV vicinity or to yield information on dynamical processes in molecules on the diamond surface.

  15. Solid effect in magic angle spinning dynamic nuclear polarization

    NASA Astrophysics Data System (ADS)

    Corzilius, Björn; Smith, Albert A.; Griffin, Robert G.

    2012-08-01

    For over five decades, the solid effect (SE) has been heavily utilized as a mechanism for performing dynamic nuclear polarization (DNP). Nevertheless, it has not found widespread application in contemporary, high magnetic field DNP experiments because SE enhancements display an ω _0 ^{ - 2} field dependence. In particular, for nominally forbidden zero and double quantum SE transitions to be partially allowed, it is necessary for mixing of adjacent nuclear spin states to occur, and this leads to the observed field dependence. However, recently we have improved our instrumentation and report here an enhancement of ɛ = 91 obtained with the organic radical trityl (OX063) in magic angle spinning experiments performed at 5 T and 80 K. This is a factor of 6-7 higher than previous values in the literature under similar conditions. Because the solid effect depends strongly on the microwave field strength, we attribute this large enhancement to larger microwave field strengths inside the sample volume, achieved with more efficient coupling of the gyrotron to the sample chamber. In addition, we develop a theoretical model to explain the dependence of the buildup rate of enhanced nuclear polarization and the steady-state enhancement on the microwave power. Buildup times and enhancements were measured as a function of 1H concentration for both trityl and Gd-DOTA. Comparison of the results indicates that for trityl the initial polarization step is the slower, rate-determining step. However, for Gd-DOTA the spread of nuclear polarization via homonuclear 1H spin diffusion is rate-limiting. Finally, we discuss the applicability of the solid effect at fields > 5 T and the requirements to address the unfavorable field dependence of the solid effect.

  16. Nuclear Spin Maser at Highly Stabilized Low Magnetic Field and Search for Atomic EDM

    SciTech Connect

    Yoshimi, A.; Asahi, K.; Inoue, T.; Uchida, M.; Hatakeyama, N.; Tsuchiya, M.; Kagami, S.

    2009-08-04

    A nuclear spin maser is operated at a low static field through an active feedback scheme based on an optical nuclear spin detection and succeeding spin control by a transverse field application. The frequency stability of this optical-coupling spin maser is improved by installation of a low-noise current source for a solenoid magnet producing a static magnetic field in the maser operation. Experimental devices for application of the maser to EDM experiment are being developed.

  17. Carbon-13 Labeling Used to Probe Cure and Degradation Reactions of High- Temperature Polymers

    NASA Technical Reports Server (NTRS)

    Meador, Mary Ann B.; Johnston, J. Christopher

    1998-01-01

    High-temperature, crosslinked polyimides are typically insoluble, intractible materials. Consequently, in these systems it has been difficult to follow high-temperature curing or long-term degradation reactions on a molecular level. Selective labeling of the polymers with carbon-13, coupled with solid nuclear magnetic resonance spectrometry (NMR), enables these reactions to be followed. We successfully employed this technique to provide insight into both curing and degradation reactions of PMR-15, a polymer matrix resin used extensively in aircraft engine applications.

  18. Quantum Information Processing Experiments Using Nuclear and Electron Spins in Molecules

    NASA Astrophysics Data System (ADS)

    Kitagawa, Masahiro; Morita, Yasushi; Kagawa, Akinori; Negoro, Makoto

    Nuclear spins and electron spins in molecules have relatively long decoherence times, offer appropriate interactions for use in quantum gate operations, and can be controlled using magnetic resonance techniques. In this chapter, from the viewpoint of using these spins for quantum information processing, Hamiltonian engineering methods and hardware are developed for hyper precision control. Additionally, hyperpolarization techniques are developed for spin initialization, and a spin amplification method is developed for detection.

  19. Dynamics of entanglement of two electron spins interacting with nuclear spin baths in quantum dots

    NASA Astrophysics Data System (ADS)

    Bragar, Igor; Cywiński, Łukasz

    2015-04-01

    We study the dynamics of entanglement of two electron spins in two quantum dots, in which each electron is interacting with its nuclear spin environment. Focusing on the case of uncoupled dots, and starting from either Bell or Werner states of two qubits, we calculate the decay of entanglement due to the hyperfine interaction with the nuclei. We mostly focus on the regime of magnetic fields in which the bath-induced electron spin flips play a role, for example, their presence leads to the appearance of entanglement sudden death at finite time for two qubits initialized in a Bell state. For these fields, the intrabath dipolar interactions and spatial inhomogeneity of hyperfine couplings are irrelevant on the time scale of coherence (and entanglement) decay, and most of the presented calculations are performed using the uniform-coupling approximation to the exact hyperfine Hamiltonian. We provide a comprehensive overview of entanglement decay in this regime, considering both free evolution of the qubits, and an echo protocol with simultaneous application of π pulses to the two spins. All the currently relevant for experiments bath states are considered: the thermal state, narrowed states (characterized by diminished uncertainty of one of the components of the Overhauser field) of two uncorrelated baths, and a correlated narrowed state with a well-defined value of the z component of the Overhauser field interdot gradient. While we mostly use concurrence to quantify the amount of entanglement in a mixed state of the two electron spins, we also show that their entanglement dynamics can be reconstructed from measurements of the currently relevant for experiments entanglement witnesses and the fidelity of quantum teleportation, performed using a partially disentangled state as a resource.

  20. Suppression of nuclear spin bath fluctuations in self-assembled quantum dots induced by inhomogeneous strain.

    PubMed

    Chekhovich, E A; Hopkinson, M; Skolnick, M S; Tartakovskii, A I

    2015-01-01

    Interaction with nuclear spins leads to decoherence and information loss in solid-state electron-spin qubits. One particular, ineradicable source of electron decoherence arises from decoherence of the nuclear spin bath, driven by nuclear-nuclear dipolar interactions. Owing to its many-body nature nuclear decoherence is difficult to predict, especially for an important class of strained nanostructures where nuclear quadrupolar effects have a significant but largely unknown impact. Here, we report direct measurement of nuclear spin bath coherence in individual self-assembled InGaAs/GaAs quantum dots: spin-echo coherence times in the range 1.2-4.5 ms are found. Based on these values, we demonstrate that strain-induced quadrupolar interactions make nuclear spin fluctuations much slower compared with lattice-matched GaAs/AlGaAs structures. Our findings demonstrate that quadrupolar effects can potentially be used to engineer optically active III-V semiconductor spin-qubits with a nearly noise-free nuclear spin bath, previously achievable only in nuclear spin-0 semiconductors, where qubit network interconnection and scaling are challenging. PMID:25704639

  1. Nuclear Hydrogen for Peak Electricity Production and Spinning Reserve

    SciTech Connect

    Forsberg, C.W.

    2005-01-20

    Nuclear energy can be used to produce hydrogen. The key strategic question is this: ''What are the early markets for nuclear hydrogen?'' The answer determines (1) whether there are incentives to implement nuclear hydrogen technology today or whether the development of such a technology could be delayed by decades until a hydrogen economy has evolved, (2) the industrial partners required to develop such a technology, and (3) the technological requirements for the hydrogen production system (rate of production, steady-state or variable production, hydrogen purity, etc.). Understanding ''early'' markets for any new product is difficult because the customer may not even recognize that the product could exist. This study is an initial examination of how nuclear hydrogen could be used in two interconnected early markets: the production of electricity for peak and intermediate electrical loads and spinning reserve for the electrical grid. The study is intended to provide an initial description that can then be used to consult with potential customers (utilities, the Electric Power Research Institute, etc.) to better determine the potential real-world viability of this early market for nuclear hydrogen and provide the starting point for a more definitive assessment of the concept. If this set of applications is economically viable, it offers several unique advantages: (1) the market is approximately equivalent in size to the existing nuclear electric enterprise in the United States, (2) the entire market is within the utility industry and does not require development of an external market for hydrogen or a significant hydrogen infrastructure beyond the utility site, (3) the technology and scale match those of nuclear hydrogen production, (4) the market exists today, and (5) the market is sufficient in size to justify development of nuclear hydrogen production techniques independent of the development of any other market for hydrogen. These characteristics make it an ideal early market for nuclear hydrogen.

  2. Nuclear spin conversion of water inside fullerene cages detected by low-temperature nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Mamone, Salvatore; Concistrè, Maria; Carignani, Elisa; Meier, Benno; Krachmalnicoff, Andrea; Johannessen, Ole G.; Lei, Xuegong; Li, Yongjun; Denning, Mark; Carravetta, Marina; Goh, Kelvin; Horsewill, Anthony J.; Whitby, Richard J.; Levitt, Malcolm H.

    2014-05-01

    The water-endofullerene H2O@C60 provides a unique chemical system in which freely rotating water molecules are confined inside homogeneous and symmetrical carbon cages. The spin conversion between the ortho and para species of the endohedral H2O was studied in the solid phase by low-temperature nuclear magnetic resonance. The experimental data are consistent with a second-order kinetics, indicating a bimolecular spin conversion process. Numerical simulations suggest the simultaneous presence of a spin diffusion process allowing neighbouring ortho and para molecules to exchange their angular momenta. Cross-polarization experiments found no evidence that the spin conversion of the endohedral H2O molecules is catalysed by 13C nuclei present in the cages.

  3. Nuclear spin conversion of water inside fullerene cages detected by low-temperature nuclear magnetic resonance

    SciTech Connect

    Mamone, Salvatore Concistrè, Maria; Carignani, Elisa; Meier, Benno; Krachmalnicoff, Andrea; Johannessen, Ole G.; Denning, Mark; Carravetta, Marina; Whitby, Richard J.; Levitt, Malcolm H.; Lei, Xuegong; Li, Yongjun; Goh, Kelvin; Horsewill, Anthony J.

    2014-05-21

    The water-endofullerene H{sub 2}O@C{sub 60} provides a unique chemical system in which freely rotating water molecules are confined inside homogeneous and symmetrical carbon cages. The spin conversion between the ortho and para species of the endohedral H{sub 2}O was studied in the solid phase by low-temperature nuclear magnetic resonance. The experimental data are consistent with a second-order kinetics, indicating a bimolecular spin conversion process. Numerical simulations suggest the simultaneous presence of a spin diffusion process allowing neighbouring ortho and para molecules to exchange their angular momenta. Cross-polarization experiments found no evidence that the spin conversion of the endohedral H{sub 2}O molecules is catalysed by {sup 13}C nuclei present in the cages.

  4. Suppression of nuclear spin bath fluctuations in self-assembled quantum dots induced by inhomogeneous strain

    PubMed Central

    Chekhovich, E.A.; Hopkinson, M.; Skolnick, M.S.; Tartakovskii, A.I.

    2015-01-01

    Interaction with nuclear spins leads to decoherence and information loss in solid-state electron-spin qubits. One particular, ineradicable source of electron decoherence arises from decoherence of the nuclear spin bath, driven by nuclear–nuclear dipolar interactions. Owing to its many-body nature nuclear decoherence is difficult to predict, especially for an important class of strained nanostructures where nuclear quadrupolar effects have a significant but largely unknown impact. Here, we report direct measurement of nuclear spin bath coherence in individual self-assembled InGaAs/GaAs quantum dots: spin-echo coherence times in the range 1.2–4.5 ms are found. Based on these values, we demonstrate that strain-induced quadrupolar interactions make nuclear spin fluctuations much slower compared with lattice-matched GaAs/AlGaAs structures. Our findings demonstrate that quadrupolar effects can potentially be used to engineer optically active III-V semiconductor spin-qubits with a nearly noise-free nuclear spin bath, previously achievable only in nuclear spin-0 semiconductors, where qubit network interconnection and scaling are challenging. PMID:25704639

  5. Nuclear Spin Orientation Dependence of Magnetoconductance: A New Method for Measuring the Spin of Charged Excitations in the QHE

    SciTech Connect

    Bowers, C.R.; Reno, J.L.; Simmons, J.A.; Vitkalov, S.A.

    1998-12-01

    A new method for measuring the spin of the electrically charged ground state excitations m the Q$j~j quantum Hall effect ia proposed and demonstmted for the tirst time in GaAs/AIGaAs nndtiquantum wells. The method is &sed on the nuclear spin orientation dependence of" the 2D dc conductivity y in the quantum Hall regime due to the nuclear hyperfine interaction. As a demonstration of this method the spin of the electrically charged excitations of the ground state is determined at filling factor v = 1.

  6. Nuclear Spin Locking and Extended Two-Electron Spin Decoherence Time in an InAs Quantum Dot Molecule

    NASA Astrophysics Data System (ADS)

    Chow, Colin; Ross, Aaron; Steel, Duncan; Sham, L. J.; Bracker, Allan; Gammon, Daniel

    2015-03-01

    The spin eigenstates for two electrons confined in a self-assembled InAs quantum dot molecule (QDM) consist of the spin singlet state, S, with J = 0 and the triplet states T-, T0 and T+, with J = 1. When a transverse magnetic field (Voigt geometry) is applied, the two-electron system can be initialized to the different states with appropriate laser excitation. Under the excitation of a weak probe laser, non-Lorentzian lineshapes are obtained when the system is initialized to either T- or T+, where T- results in a ``resonance locking'' lineshape while T+ gives a ``resonance avoiding '' lineshape: two different manifestations of hysteresis showing the importance of memory in the system. These observations signify dynamic nuclear spin polarization (DNSP) arising from a feedback mechanism involving hyperfine interaction between lattice nuclei and delocalized electron spins, and Overhauser shift due to nuclear spin polarization. Using pump configurations that generate coherent population trapping, the isolation of the electron spin from the optical excitation shows the stabilization of the nuclear spin ensemble. The dark-state lineshape measures the lengthened electron spin decoherence time, from 1 ns to 1 μs. Our detailed spectra highlight the potential of QDM for realizing a two-qubit gate. This work is supported by NSF, ARO, AFOSR, DARPA, and ONR.

  7. Nuclear spin decoherence of neutral 31P donors in silicon: Effect of environmental 29Si nuclei

    NASA Astrophysics Data System (ADS)

    Petersen, Evan S.; Tyryshkin, A. M.; Morton, J. J. L.; Abe, E.; Tojo, S.; Itoh, K. M.; Thewalt, M. L. W.; Lyon, S. A.

    2016-04-01

    Spectral diffusion arising from 29Si nuclear spin flip-flops, known to be a primary source of electron spin decoherence in silicon, is also predicted to limit the coherence times of neutral donor nuclear spins in silicon. Here, the impact of this mechanism on 31P nuclear spin coherence is measured as a function of 29Si concentration using X -band pulsed electron nuclear double resonance. The 31P nuclear spin echo decays show that decoherence is controlled by 29Si flip-flops resulting in both fast (exponential) and slow (nonexponential) spectral diffusion processes. The decay times span a range from 100 ms in crystals containing 50% 29Si to 3 s in crystals containing 1% 29Si. These nuclear spin echo decay times for neutral donors are orders of magnitude longer than those reported for ionized donors in natural silicon. The electron spin of the neutral donors "protects" the donor nuclear spins by suppressing 29Si flip-flops within a "frozen core," as a result of the detuning of the 29Si spins caused by their hyperfine coupling to the electron spin.

  8. High-spin nuclear structure studies with radioactive ion beams

    SciTech Connect

    Baktash, C.

    1992-12-31

    Two important developments in the sixties, namely the advent of heavy-ion accelerators and fabrication of Ge detectors, opened the way for the experimental studies of nuclear properties at high angular momentum. Addition of a new degree of freedom, namely spin, made it possible to observe such fascinating phenomena as occurrences and coexistence of a variety of novel shapes, rise, fall and occasionally rebirth of nuclear collectivity, and disappearance of pairing correlations. Today, with the promise of development of radioactive ion beams (RIB) and construction of the third-generation Ge-detection systems (GAMMASPHERE and EUROBALL), the authors are poised to explore new and equally fascinating phenomena that have been hitherto inaccessible. With the addition of yet another dimension, namely the isospin, they will be able to observe and verify predictions for exotic shapes as varied as rigid triaxiality, hyperdeformation and triaxial octupole shapes, or to investigate the T = 0 pairing correlations. In this paper, they shall review, separately for neutron-deficient and neutron-rich nuclei, these and a few other new high-spin physics opportunities that may be realized with RIB. Following this discussion, they shall present a list of the beam species, intensities and energies that are needed to fulfill these goals. The paper will conclude with a description of the experimental techniques and instrumentations that are required for these studies.

  9. Nanometre-scale nuclear-spin device for quantum information processing

    NASA Astrophysics Data System (ADS)

    Hirayama, Y.; Miranowicz, A.; Ota, T.; Yusa, G.; Muraki, K.; Ozdemir, S. K.; Imoto, N.

    2006-05-01

    We have developed semiconductor point contact devices in which nuclear spins in a nanoscale region are coherently controlled by all-electrical methods. Different from the standard nuclear-magnetic resonance technique, the longitudinal magnetization of nuclear spins is directly detected by measuring resistance, resulting in ultra-sensitive detection of the microscopic quantity of nuclear spins. All possible coherent oscillations have been successfully demonstrated between two levels from four nuclear spin states of I = 3/2 nuclei. Quantum information processing is discussed based on two fictitious qubits of an I = 3/2 system and methods are described for performing arbitrary logical gates both on one and two qubits. A scheme for quantum state tomography based on Mz-detection is also proposed. As the starting point of quantum manipulations, we have experimentally prepared the effective pure states for the I = 3/2 nuclear spin system.

  10. Nuclear depolarization and absolute sensitivity in magic-angle spinning cross effect dynamic nuclear polarization.

    PubMed

    Mentink-Vigier, Frédéric; Paul, Subhradip; Lee, Daniel; Feintuch, Akiva; Hediger, Sabine; Vega, Shimon; De Paëpe, Gaël

    2015-09-14

    Over the last two decades solid state Nuclear Magnetic Resonance has witnessed a breakthrough in increasing the nuclear polarization, and thus experimental sensitivity, with the advent of Magic Angle Spinning Dynamic Nuclear Polarization (MAS-DNP). To enhance the nuclear polarization of protons, exogenous nitroxide biradicals such as TOTAPOL or AMUPOL are routinely used. Their efficiency is usually assessed as the ratio between the NMR signal intensity in the presence and the absence of microwave irradiation εon/off. While TOTAPOL delivers an enhancement εon/off of about 60 on a model sample, the more recent AMUPOL is more efficient: >200 at 100 K. Such a comparison is valid as long as the signal measured in the absence of microwaves is merely the Boltzmann polarization and is not affected by the spinning of the sample. However, recent MAS-DNP studies at 25 K by Thurber and Tycko (2014) have demonstrated that the presence of nitroxide biradicals combined with sample spinning can lead to a depolarized nuclear state, below the Boltzmann polarization. In this work we demonstrate that TOTAPOL and AMUPOL both lead to observable depolarization at ≈110 K, and that the magnitude of this depolarization is radical dependent. Compared to the static sample, TOTAPOL and AMUPOL lead, respectively, to nuclear polarization losses of up to 20% and 60% at a 10 kHz MAS frequency, while Trityl OX63 does not depolarize at all. This experimental work is analyzed using a theoretical model that explains how the depolarization process works under MAS and gives new insights into the DNP mechanism and into the spin parameters, which are relevant for the efficiency of a biradical. In light of these results, the outstanding performance of AMUPOL must be revised and we propose a new method to assess the polarization gain for future radicals. PMID:26235749

  11. Manipulation and measurement of nuclear spin over the quantum Hall regime for quantum information processing

    NASA Astrophysics Data System (ADS)

    Mani, R. G.; Johnson, W. B.; Narayanamurti, V.

    2002-12-01

    We propose a method for the management of nuclear spin immersed in a confined quantum Hall electronic system that is characterized by: (a) the application of the Overhauser effect for dynamic nuclear polarization, (b) spin measurement using electrical resistance detection techniques, (c) spin control with microwave/radio frequency methods, and (d) the utilization of the electronic spin exciton as a possible mobile spin transfer mechanism for the eventual realization of a logic gate. Concepts involved in this approach are illustrated with experimental results.

  12. Long-range photon-mediated gate scheme between nuclear spin qubits in diamond

    NASA Astrophysics Data System (ADS)

    Auer, Adrian; Burkard, Guido

    2016-01-01

    Defect centers in diamond are exceptional solid-state quantum systems that can have exceedingly long electron and nuclear spin coherence times. So far, single-qubit gates for the nitrogen nuclear spin, a two-qubit gate with a nitrogen-vacancy (NV) center electron spin, and entanglement between nearby nitrogen nuclear spins have been demonstrated. Here, we develop a scheme to implement a universal two-qubit gate between two distant nitrogen nuclear spins. Virtual excitation of an NV center that is embedded in an optical cavity can scatter a laser photon into the cavity mode; we show that this process depends on the nuclear spin state of the nitrogen atom. If two NV centers are simultaneously coupled to a common cavity mode and individually excited, virtual cavity photon exchange can mediate an effective interaction between the nuclear spin qubits, conditioned on the spin state of both nuclei, which implements a universal controlled-Z gate. We predict operation times below 10 ? s , which is four orders of magnitude faster than the decoherence time of nuclear spin qubits in diamond.

  13. Single-shot readout of multiple nuclear spin qubits in diamond under ambient conditions.

    PubMed

    Drau, A; Spinicelli, P; Maze, J R; Roch, J-F; Jacques, V

    2013-02-01

    We use the electronic spin of a single nitrogen-vacancy defect in diamond to observe the real-time evolution of neighboring single nuclear spins under ambient conditions. Using a diamond sample with a natural abundance of (13)C isotopes, we first demonstrate high fidelity initialization and single-shot readout of an individual (13)C nuclear spin. By including the intrinsic (14)N nuclear spin of the nitrogen-vacancy defect in the quantum register, we then report the simultaneous observation of quantum jumps linked to both nuclear spin species, providing an efficient initialization of the two qubits. These results open up new avenues for diamond-based quantum information processing including active feedback in quantum error correction protocols and tests of quantum correlations with solid-state single spins at room temperature. PMID:23432227

  14. Temperature dependence of nuclear spin coherence in E u3 + :Y2Si O5

    NASA Astrophysics Data System (ADS)

    Arcangeli, Andrea; Macfarlane, Roger M.; Ferrier, Alban; Goldner, Philippe

    2015-12-01

    We have measured the temperature dependence of the spin-lattice relaxation and dephasing of the two nuclear quadrupole transitions in the 7F0 ground state of 151Eu in yttrium orthosilicate up to 21 K. Spin-lattice relaxation (T1) is dominated by an Orbach process and decoherence comes from 87Y nuclear spin fluctuations at low temperatures and is T1 limited at higher temperatures. The different contributions to relaxation and dephasing are evaluated.

  15. A 3D-printed high power nuclear spin polarizer.

    PubMed

    Nikolaou, Panayiotis; Coffey, Aaron M; Walkup, Laura L; Gust, Brogan M; LaPierre, Cristen D; Koehnemann, Edward; Barlow, Michael J; Rosen, Matthew S; Goodson, Boyd M; Chekmenev, Eduard Y

    2014-01-29

    Three-dimensional printing with high-temperature plastic is used to enable spin exchange optical pumping (SEOP) and hyperpolarization of xenon-129 gas. The use of 3D printed structures increases the simplicity of integration of the following key components with a variable temperature SEOP probe: (i) in situ NMR circuit operating at 84 kHz (Larmor frequencies of (129)Xe and (1)H nuclear spins), (ii) <0.3 nm narrowed 200 W laser source, (iii) in situ high-resolution near-IR spectroscopy, (iv) thermoelectric temperature control, (v) retroreflection optics, and (vi) optomechanical alignment system. The rapid prototyping endowed by 3D printing dramatically reduces production time and expenses while allowing reproducibility and integration of "off-the-shelf" components and enables the concept of printing on demand. The utility of this SEOP setup is demonstrated here to obtain near-unity (129)Xe polarization values in a 0.5 L optical pumping cell, including ∼74 ± 7% at 1000 Torr xenon partial pressure, a record value at such high Xe density. Values for the (129)Xe polarization exponential build-up rate [(3.63 ± 0.15) × 10(-2) min(-1)] and in-cell (129)Xe spin-lattice relaxation time (T1 = 2.19 ± 0.06 h) for 1000 Torr Xe were in excellent agreement with the ratio of the gas-phase polarizations for (129)Xe and Rb (PRb ∼ 96%). Hyperpolarization-enhanced (129)Xe gas imaging was demonstrated with a spherical phantom following automated gas transfer from the polarizer. Taken together, these results support the development of a wide range of chemical, biochemical, material science, and biomedical applications. PMID:24400919

  16. All-electrical control of a singlet-triplet qubit coupled to a single nuclear spin

    NASA Astrophysics Data System (ADS)

    Jacobson, N. Tobias; Harvey-Collard, Patrick; Baczewski, Andrew; Gamble, John; Rudolph, Martin; Nielsen, Erik; Muller, Richard; Carroll, Malcolm

    Donor nuclear spins in isotopically purified silicon have very long coherence times, suggesting that they may form high-quality quantum memories. We propose that coupling these nuclear spins to few-electron quantum dots could enable nuclear spin readout and two-qubit operations of the joint quantum dot and nuclear spin system without the need for electron spin resonance. As a step towards this goal, our group recently demonstrated coherent singlet/triplet electron spin rotations induced by the hyperfine interaction between electronic spin degrees of freedom and a single nuclear spin in isotopically purified silicon. In this talk, I will discuss the feasibility of universal all-electrical control of such a singlet/triplet electron spin qubit and explore the decoherence mechanisms that we expect to dominate. Finally, I will examine the relative merits of AC and pulsed DC gating schemes. Sandia is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy National Nuclear Security Administration under Contract No. DE-AC04- 94AL85000.

  17. Frequency selective detection of nuclear quadrupole resonance (NQR) spin echoes

    NASA Astrophysics Data System (ADS)

    Somasundaram, Samuel D.; Jakobsson, Andreas; Smith, John A. S.; Althoefer, Kaspar A.

    2006-05-01

    Nuclear Quadrupole Resonance (NQR) is a radio frequency (RF) technique that can be used to detect the presence of quadrupolar nuclei, such as the 14N nucleus prevalent in many explosives and narcotics. The technique has been hampered by low signal-to-noise ratios and is further aggravated by the presence of RF interference (RFI). To ensure accurate detection, proposed detectors should exploit the rich form of the NQR signal. Furthermore, the detectors should also be robust to any remaining residual interference, left after suitable RFI mitigation has been employed. In this paper, we propose a new NQR data model, particularly for the realistic case where multiple pulse sequences are used to generate trains of spin echoes. Furthermore, we refine two recently proposed approximative maximum likelihood (AML) detectors, enabling the algorithm to optimally exploit the data model of the entire echo train and also incorporate knowledge of the temperature dependent spin-echo decay time. The AML-based detectors ensure accurate detection and robustness against residual RFI, even when the temperature of the sample is not precisely known, by exploiting the dependencies of the NQR resonant lines on temperature. Further robustness against residual interference is gained as the proposed detector is frequency selective; exploiting only those regions of the spectrum where the NQR signal is expected. Extensive numerical evaluations based on both simulated and measured NQR data indicate that the proposed Frequency selective Echo Train AML (FETAML) detector offers a significant improvement as compared to other existing detectors.

  18. Nuclear spin lattice relaxation of191 m Ir in Fe

    NASA Astrophysics Data System (ADS)

    Kopp, M.; Kazemi-Far, B.; Klein, E.

    1981-03-01

    Thermal cycling of the lattice temperature was used to determine the nuclear spin lattice relaxation of191 m Ir Fe in polarizing fields of 0.05 to 1.3 T. At low temperatures, the relaxation time is not very much shorter than the lifetime of191 m Ir. In the first part of the paper, the master equation formalism is extended to include a finite lifetime. Our result for the reduced relaxation constant, γ2 C K =(1.48±0.11)·1014 K s-1 T-2 (high field limit) is in serious disagreement with that of a spin echo measurement of193Ir Fe, but fits much better into the general systematics. A comparison of relaxation rates for 3 d-, 4 d-, and 5 d-impurities in Fe is given. As a by-product, a Kapitza conductivity constant of l K =1.5 mW cm-2 K-4±30% was found between Fe and dilute3He/4He.

  19. Measurement of untruncated nuclear spin interactions via zero- to ultralow-field nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Blanchard, J. W.; Sjolander, T. F.; King, J. P.; Ledbetter, M. P.; Levine, E. H.; Bajaj, V. S.; Budker, D.; Pines, A.

    2015-12-01

    Zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) provides a new regime for the measurement of nuclear spin-spin interactions free from the effects of large magnetic fields, such as truncation of terms that do not commute with the Zeeman Hamiltonian. One such interaction, the magnetic dipole-dipole coupling, is a valuable source of spatial information in NMR, though many terms are unobservable in high-field NMR, and the coupling averages to zero under isotropic molecular tumbling. Under partial alignment, this information is retained in the form of so-called residual dipolar couplings. We report zero- to ultralow-field NMR measurements of residual dipolar couplings in acetonitrile-2-13C aligned in stretched polyvinyl acetate gels. This permits the investigation of dipolar couplings as a perturbation on the indirect spin-spin J coupling in the absence of an applied magnetic field. As a consequence of working at zero magnetic field, we observe terms of the dipole-dipole coupling Hamiltonian that are invisible in conventional high-field NMR. This technique expands the capabilities of zero- to ultralow-field NMR and has potential applications in precision measurement of subtle physical interactions, chemical analysis, and characterization of local mesoscale structure in materials.

  20. Atomic-Scale Nuclear Spin Imaging Using Quantum-Assisted Sensors in Diamond

    NASA Astrophysics Data System (ADS)

    Ajoy, A.; Bissbort, U.; Lukin, M. D.; Walsworth, R. L.; Cappellaro, P.

    2015-01-01

    Nuclear spin imaging at the atomic level is essential for the understanding of fundamental biological phenomena and for applications such as drug discovery. The advent of novel nanoscale sensors promises to achieve the long-standing goal of single-protein, high spatial-resolution structure determination under ambient conditions. In particular, quantum sensors based on the spin-dependent photoluminescence of nitrogen-vacancy (NV) centers in diamond have recently been used to detect nanoscale ensembles of external nuclear spins. While NV sensitivity is approaching single-spin levels, extracting relevant information from a very complex structure is a further challenge since it requires not only the ability to sense the magnetic field of an isolated nuclear spin but also to achieve atomic-scale spatial resolution. Here, we propose a method that, by exploiting the coupling of the NV center to an intrinsic quantum memory associated with the nitrogen nuclear spin, can reach a tenfold improvement in spatial resolution, down to atomic scales. The spatial resolution enhancement is achieved through coherent control of the sensor spin, which creates a dynamic frequency filter selecting only a few nuclear spins at a time. We propose and analyze a protocol that would allow not only sensing individual spins in a complex biomolecule, but also unraveling couplings among them, thus elucidating local characteristics of the molecule structure.

  1. Influence of spin polarizability on liquid gas phase transition in the nuclear matter

    NASA Astrophysics Data System (ADS)

    Rezaei, Z.; Bigdeli, M.; Bordbar, G. H.

    2015-10-01

    In this paper, we investigate the liquid gas phase transition for the spin polarized nuclear matter. Applying the lowest order constrained variational (LOCV) method, and using two microscopic potentials, AV18 and UV14+TNI, we calculate the free energy, equation of state (EOS), order parameter, entropy, heat capacity and compressibility to derive the critical properties of spin polarized nuclear matter. Our results indicate that for the spin polarized nuclear matter, the second-order phase transition takes place at lower temperatures with respect to the unpolarized one. It is also shown that the critical temperature of our spin polarized nuclear matter with a specific value of spin polarization parameter is in good agreement with the experimental result.

  2. Stabilizing nuclear spins around semiconductor electrons via the interplay of optical coherent population trapping and dynamic nuclear polarization

    NASA Astrophysics Data System (ADS)

    Onur, A. R.; de Jong, J. P.; O'Shea, D.; Reuter, D.; Wieck, A. D.; van der Wal, C. H.

    2016-04-01

    We experimentally demonstrate how coherent population trapping (CPT) for donor-bound electron spins in GaAs results in autonomous feedback that prepares stabilized states for the spin polarization of nuclei around the electrons. CPT was realized by excitation with two lasers to a bound-exciton state. Transmission studies of the spectral CPT feature on an ensemble of electrons directly reveal the statistical distribution of prepared nuclear-spin states. Tuning the laser driving from blue to red detuned drives a transition from one to two stable states. Our results have importance for ongoing research on schemes for dynamic nuclear-spin polarization, the central spin problem, and control of spin coherence.

  3. Recursive polarization of nuclear spins in diamond at arbitrary magnetic fields

    SciTech Connect

    Pagliero, Daniela; Laraoui, Abdelghani; Henshaw, Jacob D.; Meriles, Carlos A.

    2014-12-15

    We introduce an alternate route to dynamically polarize the nuclear spin host of nitrogen-vacancy (NV) centers in diamond. Our approach articulates optical, microwave, and radio-frequency pulses to recursively transfer spin polarization from the NV electronic spin. Using two complementary variants of the same underlying principle, we demonstrate nitrogen nuclear spin initialization approaching 80% at room temperature both in ensemble and single NV centers. Unlike existing schemes, our approach does not rely on level anti-crossings and is thus applicable at arbitrary magnetic fields. This versatility should prove useful in applications ranging from nanoscale metrology to sensitivity-enhanced NMR.

  4. Nuclear Spin Relaxation Times for Methane-Helium ``Slush'' at 4 MHz using Pulsed NMR

    NASA Astrophysics Data System (ADS)

    Hamida, J. A.; Sullivan, N. S.

    2006-09-01

    We report measurements of the nuclear spin-lattice relaxation times (T1) and spin-spin relaxation times (T2) for small grains of methane suspended in liquid helium (methane-helium "slush") for temperatures 2 Kspin-spin relaxation rate 1/T2 is consistent with internal diffusion as opposed to surface scattering, which has been shown to be dominant for hydrogen-helium "slush". The most interesting feature observed for methane-helium mixtures is the existence of three different time scales for samples aged at 4.2 K. The possible origins of this distribution of relaxation times are discussed.

  5. Influence of nuclear spin on chemical reactions: Magnetic isotope and magnetic field effects (A Review)

    PubMed Central

    Turro, Nicholas J.

    1983-01-01

    The course of chemical reactions involving radical pairs may depend on occurrence and orientation of nuclear spins in the pairs. The influence of nuclear spins is maximized when the radical pairs are confined to a space that serves as a cage that allows a certain degree of independent diffusional and rotational motion of the partners of the pair but that also encourages reencounters of the partners within a period which allows the nuclear spins to operate on the odd electron spins of the pair. Under the proper conditions, the nuclear spins can induce intersystem crossing between triplet and singlet states of radical pairs. It is shown that this dependence of intersystem crossing on nuclear spin leads to a magnetic isotope effect on the chemistry of radical pairs which provides a means of separating isotopes on the basis of nuclear spins rather than nuclear masses and also leads to a magnetic field effect on the chemistry of radical pairs which provides a means of influencing the course of polymerization by the application of weak magnetic fields. PMID:16593273

  6. Distal and proximal ligand interactions in heme proteins: Correlations between C-O and Fe-C vibrational frequencies, oxygen-17 and carbon-13 nuclear magnetic resonance chemical shifts, and oxygen-17 nuclear quadrupole coupling constants in C sup 17 O- and sup 13 CO-labeled species

    SciTech Connect

    Ki Deok Park; Guo, K.; Adebodun, F.; Chiu, M.L.; Sligar, S.G.; Oldfield, E. )

    1991-03-05

    The authors have obtained the oxygen-17 nuclear magnetic resonance (NMR) spectra of a variety of C{sup 17}O-labeled heme proteins, including sperm whale (Physeter catodon) myoglobin, two synthetic sperm whale myoglobin mutants (His E7 {yields} Val E7; His E7 {yields} Phe E7), adult human hemoglobin, rabbit (Oryctolagus cuniculus) hemoglobin, horseradish (Cochlearia armoracia) peroxidase isoenzymes A and C, and Caldariomyces fumago chloroperoxidase, in some cases as a function of pH, and have determined their isotropic {sup 17}O NMR chemical shifts, {delta}{sub i}, and spin-lattice relaxation times, T{sub 1}. They have also obtained similar results on a picket fence prophyrin. The results show an excellent correlation between the infrared C-O vibrational frequencies, {nu}(C-O), and {delta}{sub i}, between {nu}(C-O) and the {sup 17}O nuclear quadrupole coupling constant, and as expected between e{sup 2}qQ/h and {delta}{sub i}. The results suggest the IR and NMR measurements reflect the same interaction, which is thought to be primarily the degree of {pi}-back-bonding from Fe d to CO {pi}* orbitals, as outlined previously.

  7. A 3D-Printed High Power Nuclear Spin Polarizer

    PubMed Central

    Nikolaou, Panayiotis; Coffey, Aaron M.; Walkup, Laura L.; Gust, Brogan M.; LaPierre, Cristen D.; Koehnemann, Edward; Barlow, Michael J.; Rosen, Matthew S.; Goodson, Boyd M.; Chekmenev, Eduard Y.

    2015-01-01

    Three-dimensional printing with high-temperature plastic is used to enable spin exchange optical pumping (SEOP) and hyperpolarization of xenon-129 gas. The use of 3D printed structures increases the simplicity of integration of the following key components with a variable temperature SEOP probe: (i) in situ NMR circuit operating at 84 kHz (Larmor frequencies of 129Xe and 1H nuclear spins), (ii) <0.3 nm narrowed 200 W laser source, (iii) in situ high-resolution near-IR spectroscopy, (iv) thermoelectric temperature control, (v) retroreflection optics, and (vi) optomechanical alignment system. The rapid prototyping endowed by 3D printing dramatically reduces production time and expenses while allowing reproducibility and integration of “off-the-shelf” components and enables the concept of printing on demand. The utility of this SEOP setup is demonstrated here to obtain near-unity 129Xe polarization values in a 0.5 L optical pumping cell, including ~74 ± 7% at 1000 Torr xenon partial pressure, a record value at such high Xe density. Values for the 129Xe polarization exponential build-up rate [(3.63 ± 0.15) × 10−2 min−1] and in-cell 129Xe spin−lattice relaxation time (T1 = 2.19 ± 0.06 h) for 1000 Torr Xe were in excellent agreement with the ratio of the gas-phase polarizations for 129Xe and Rb (PRb ~ 96%). Hyperpolarization-enhanced 129Xe gas imaging was demonstrated with a spherical phantom following automated gas transfer from the polarizer. Taken together, these results support the development of a wide range of chemical, biochemical, material science, and biomedical applications. PMID:24400919

  8. Electrically generated nuclear spin polarization in In.04Ga.96As

    NASA Astrophysics Data System (ADS)

    Trowbridge, Christopher; Norman, Benjamin; Kato, Yuichiro K.; Awschalom, David; Sih, Vanessa

    2013-03-01

    The promises of lower power consumption and simple interfacing to magnetic storage has driven interest in the development of spintronics, in which devices could take advantage of electron spin as a means to store, move, and process data. Due to its long lifetime in moderate fields, nuclear polarization could serve as intermediate timescale data storage in both classical spintronic and quantum computation schemes. Here, we investigate the role of nuclear spins in materials with electrically driven spin polarization. The electron spin polarization generated by electrical current in a non-magnetic semiconductor is transferred via dynamic nuclear polarization to the nuclei. The resulting nuclear field is interrogated using Larmor magnetometry. We measure nuclear field as a function of current, applied magnetic field, and temperature. Polarization decay dynamics and the role of nuclei in devices are also discussed.

  9. Spin-pseudospin intertwined excitation at the ν = 1 bilayer quantum Hall state investigated by nuclear-spin relaxation

    SciTech Connect

    Tsuda, S.; Nguyen, M. H.; Terasawa, D.; Fukuda, A.; Zheng, Y. D.; Arai, T.; Sawada, A.; Ezawa, Z. F.

    2013-12-04

    We investigate the electron spin degree of freedom at the imbalanced density bilayer ν = 1 quantum Hall states using the resistively detected nuclear-spin-lattice relaxation rate 1/T{sub 1}. Our measurements reveal a continuous change in 1/T{sub 1} for σ = 1 to 0, suggesting that the balanced density ν = 1 state also exhibits electron-spin fluctuations. Moreover, the value of 1/T{sub 1} in the back layer (the layer from which electrons are transferred to the front layer) increases at intermediate density imbalance states. This indicates that the low-energy electron-spin mode, similar to a mode observed in Skyrmion crystals, might extend across the two layers.

  10. Optical quantum memory made from single nuclear spin in nitrogen vacancy in diamond

    NASA Astrophysics Data System (ADS)

    Yang, Sen; Wang, Ya; Tran, Thai Hien; Momenzadeh, S. Ali; Stoehr, Rainer; Neumann, Philipp; Kosaka, Hideo; Wrachtrup, Joerg

    2015-03-01

    Quantum repeater is one of the key elements to realize long distance quantum communication. In the heart of a quantum repeater is quantum memory. There are a few requirements for this memory: it needs to couple to flying qubits: photon; it needs to have long coherence time, so quantum error correction algorithm can be performed in the quantum repeater nods; it needs to be stable under optical illuminations. Nitrogen nuclear spin is available for every nitrogen vacancy center(NV) in diamond. Besides it can be a robust quantum memory for spin qubit operations, nitrogen nuclear spin can couple to photon by taking advantage of optically resonant excitation of spin-selective transitions in low temperature. Here we demonstrate the coherent storage of quantum information from photon into nuclear spin. We show this quantum memory fulfils requirements as quantum memory for quantum repeater. Coherent time beyond 5 seconds is measured in 13 C natural abundant sample. Under resonant laser excitations, the excited state quadruple and hyperfine interaction could lead to decoherence of nuclear spin. We show those interactions are low and nuclear spin can keep its coherence over 1000 times resonant laser excitation of electron spin.

  11. Boundary between the thermal and statistical polarization regimes in a nuclear spin ensemble

    NASA Astrophysics Data System (ADS)

    Herzog, B. E.; Cadeddu, D.; Xue, F.; Peddibhotla, P.; Poggio, M.

    2014-07-01

    As the number of spins in an ensemble is reduced, the statistical fluctuations in its polarization eventually exceed the mean thermal polarization. This transition has now been surpassed in a number of recent nuclear magnetic resonance experiments, which achieve nanometer-scale detection volumes. Here, we measure nanometer-scale ensembles of nuclear spins in a KPF6 sample using magnetic resonance force microscopy. In particular, we investigate the transition between regimes dominated by thermal and statistical nuclear polarization. The ratio between the two types of polarization provides a measure of the number of spins in the detected ensemble.

  12. Boundary between the thermal and statistical polarization regimes in a nuclear spin ensemble

    SciTech Connect

    Herzog, B. E.; Cadeddu, D.; Xue, F.; Peddibhotla, P.; Poggio, M.

    2014-07-28

    As the number of spins in an ensemble is reduced, the statistical fluctuations in its polarization eventually exceed the mean thermal polarization. This transition has now been surpassed in a number of recent nuclear magnetic resonance experiments, which achieve nanometer-scale detection volumes. Here, we measure nanometer-scale ensembles of nuclear spins in a KPF{sub 6} sample using magnetic resonance force microscopy. In particular, we investigate the transition between regimes dominated by thermal and statistical nuclear polarization. The ratio between the two types of polarization provides a measure of the number of spins in the detected ensemble.

  13. Decoupling a spin qubit from high-frequency Larmor dynamics of a GaAs nuclear spin bath

    NASA Astrophysics Data System (ADS)

    Malinowski, Filip K.; Martins, Frederico; Nissen, Peter D.; Rudner, Mark S.; Marcus, Charles M.; Kuemmeth, Ferdinand; Barnes, Edwin; Fallahi, Saeed; Gardner, Geoffrey C.; Manfra, Michael J.

    We present a technique of decoupling a spin qubit in a GaAs/AlGaAs heterostructure from low- and high-frequency noise arising from hyperfine interaction of electrons with nuclear spins. We use Carr-Purcell-Meiboom-Gill sequences in which we synchronize the repetition rate of π pulses to difference Larmor frequencies of 69Ga, 71Ga and 75As nuclei. This decouples the qubit both from low-frequency noise due to diffusion of nuclear spins and from noise at selected high frequencies, allowing us to apply more than a thousand π pulses in a sequence. We demonstrate a coherence time of a singlet-triplet qubit of 0.87 ms, i.e. five orders of magnitude longer than the inhomogeneous dephasing time intrinsic to GaAs. Support through IARPA-MQCO, Army Research Office, LPS-MPO-CMTC, the Villum Foundation and the Danish National Research Foundation is acknowledged.

  14. Room-temperature in situ nuclear spin hyperpolarization from optically pumped nitrogen vacancy centres in diamond.

    PubMed

    King, Jonathan P; Jeong, Keunhong; Vassiliou, Christophoros C; Shin, Chang S; Page, Ralph H; Avalos, Claudia E; Wang, Hai-Jing; Pines, Alexander

    2015-01-01

    Low detection sensitivity stemming from the weak polarization of nuclear spins is a primary limitation of magnetic resonance spectroscopy and imaging. Methods have been developed to enhance nuclear spin polarization but they typically require high magnetic fields, cryogenic temperatures or sample transfer between magnets. Here we report bulk, room-temperature hyperpolarization of (13)C nuclear spins observed via high-field magnetic resonance. The technique harnesses the high optically induced spin polarization of diamond nitrogen vacancy centres at room temperature in combination with dynamic nuclear polarization. We observe bulk nuclear spin polarization of 6%, an enhancement of ∼170,000 over thermal equilibrium. The signal of the hyperpolarized spins was detected in situ with a standard nuclear magnetic resonance probe without the need for sample shuttling or precise crystal orientation. Hyperpolarization via optical pumping/dynamic nuclear polarization should function at arbitrary magnetic fields enabling orders of magnitude sensitivity enhancement for nuclear magnetic resonance of solids and liquids under ambient conditions. PMID:26639147

  15. Room-temperature in situ nuclear spin hyperpolarization from optically pumped nitrogen vacancy centres in diamond

    PubMed Central

    King, Jonathan P.; Jeong, Keunhong; Vassiliou, Christophoros C.; Shin, Chang S.; Page, Ralph H.; Avalos, Claudia E.; Wang, Hai-Jing; Pines, Alexander

    2015-01-01

    Low detection sensitivity stemming from the weak polarization of nuclear spins is a primary limitation of magnetic resonance spectroscopy and imaging. Methods have been developed to enhance nuclear spin polarization but they typically require high magnetic fields, cryogenic temperatures or sample transfer between magnets. Here we report bulk, room-temperature hyperpolarization of 13C nuclear spins observed via high-field magnetic resonance. The technique harnesses the high optically induced spin polarization of diamond nitrogen vacancy centres at room temperature in combination with dynamic nuclear polarization. We observe bulk nuclear spin polarization of 6%, an enhancement of ∼170,000 over thermal equilibrium. The signal of the hyperpolarized spins was detected in situ with a standard nuclear magnetic resonance probe without the need for sample shuttling or precise crystal orientation. Hyperpolarization via optical pumping/dynamic nuclear polarization should function at arbitrary magnetic fields enabling orders of magnitude sensitivity enhancement for nuclear magnetic resonance of solids and liquids under ambient conditions. PMID:26639147

  16. Optimal Dense Coding and Swap Operation Between Two Coupled Electronic Spins: Effects of Nuclear Field and Spin-Orbit Interaction

    NASA Astrophysics Data System (ADS)

    Jiang, Li; Zhang, Guo-Feng

    2016-03-01

    The effects of nuclear field and spin-orbit interaction on dense coding and swap operation are studied in detail for both the antiferromagnetic (AFM) and ferromagnetic (FM) coupling cases. The conditions for a valid dense coding and under which swap operation is feasible are given.

  17. Accessing long-lived nuclear singlet states between chemically equivalent spins without breaking symmetry

    PubMed Central

    Feng, Yesu; Davis, Ryan M.; Warren, Warren S.

    2013-01-01

    Long-lived nuclear spin states could greatly enhance the applicability of hyperpolarized nuclear magnetic resonance. Using singlet states between inequivalent spin pairs has been shown to extend the signal lifetime by more than an order of magnitude compared to the spin lattice relaxation time (T1), but they have to be prevented from evolving into other states. In the most interesting case the singlet is between chemically equivalent spins, as it can then be inherently an eigenstate. However this presents major challenges in the conversion from bulk magnetization to singlet. In the only case demonstrated so far, a reversible chemical reaction to break symmetry was required. Here we present a pulse sequence technique that interconverts between singlet spin order and bulk magnetization without breaking the symmetry of the spin system. This technique is independent of field strength and is applicable to a broad range of molecules. PMID:23505397

  18. Positioning nuclear spins in interacting clusters for quantum technologies and bioimaging

    NASA Astrophysics Data System (ADS)

    Wang, Zhen-Yu; Haase, Jan F.; Casanova, Jorge; Plenio, Martin B.

    2016-05-01

    We propose a method to measure the hyperfine vectors between a nitrogen-vacancy (NV) center and an environment of interacting nuclear spins. Our protocol enables the generation of tunable electron-nuclear coupling Hamiltonians while suppressing unwanted internuclear interactions. In this manner, each nucleus can be addressed and controlled individually, thereby permitting the reconstruction of the individual hyperfine vectors. With this ability the three-dimensional (3D) structure of spin ensembles and spins in biomolecules can be identified without the necessity of varying the direction of applied magnetic fields. We demonstrate examples including the complete reconstruction of an interacting spin cluster in diamond and 3D imaging of all the nuclear spins in a biomolecule.

  19. Macroscopic nuclear spin diffusion constants of rotating polycrystalline solids from first-principles simulation

    NASA Astrophysics Data System (ADS)

    Halse, Meghan E.; Zagdoun, Alexandre; Dumez, Jean-Nicolas; Emsley, Lyndon

    2015-05-01

    A method for quantitatively calculating nuclear spin diffusion constants directly from crystal structures is introduced. This approach uses the first-principles low-order correlations in Liouville space (LCL) method to simulate spin diffusion in a box, starting from atomic geometry and including both magic-angle spinning (MAS) and powder averaging. The LCL simulations are fit to the 3D diffusion equation to extract quantitative nuclear spin diffusion constants. We demonstrate this method for the case of 1H spin diffusion in ice and L-histidine, obtaining diffusion constants that are consistent with literature values for 1H spin diffusion in polymers and that follow the expected trends with respect to magic-angle spinning rate and the density of nuclear spins. In addition, we show that this method can be used to model 13C spin diffusion in diamond and therefore has the potential to provide insight into applications such as the transport of polarization in non-protonated systems.

  20. Theory of box-model hyperfine couplings and transport signatures of long-range nuclear-spin coherence in a quantum-dot spin valve

    NASA Astrophysics Data System (ADS)

    Chesi, Stefano; Coish, W. A.

    2015-06-01

    We have theoretically analyzed coherent nuclear-spin dynamics induced by electron transport through a quantum-dot spin valve. The hyperfine interaction between electron and nuclear spins in a quantum dot allows for the transfer of angular momentum from spin-polarized electrons injected from ferromagnetic or half-metal leads to the nuclear spin system under a finite voltage bias. Accounting for a local nuclear-spin dephasing process prevents the system from becoming stuck in collective dark states, allowing a large nuclear polarization to be built up in the long-time limit. After reaching a steady state, reversing the voltage bias induces a transient current response as the nuclear polarization is reversed. Long-range nuclear-spin coherence leads to a strong enhancement of spin-flip transition rates (by an amount proportional to the number of nuclear spins) and is revealed by an intense current burst, analogous to superradiant light emission. The crossover to a regime with incoherent spin flips occurs on a relatively long-time scale, on the order of the single-nuclear-spin dephasing time, which can be much longer than the time scale for the superradiant current burst. This conclusion is confirmed through a general master equation. For the two limiting regimes (coherent/incoherent spin flips), the general master equation recovers our simpler treatment based on rate equations, but is also applicable at intermediate dephasing. Throughout this work, we assume uniform hyperfine couplings, which yield the strongest coherent enhancement. We propose realistic strategies, based on isotopic modulation and wave-function engineering in core-shell nanowires, to realize this analytically solvable "box-model" of hyperfine couplings.

  1. Sensitivity of nuclear-quadrupole double-resonance detection of half-integer spin nuclei

    NASA Astrophysics Data System (ADS)

    Seliger, J.; Žagar, V.

    2008-10-01

    The sensitivity of the Slusher and Hahn's nuclear quadrupole double resonance technique is calculated in general for an arbitrary nuclear spin S of the quadrupole nuclei and for an arbitrary asymmetry parameter η of the electric field gradient tensor. The nuclear spin S = 5/2 ( 17O, 25Mg, …) is treated in details. The influence of the cross-relaxation rate between the quadrupole nuclei and the abundant spin system on the sensitivity of double resonance is discussed. The results of the theoretical analysis are applied in the analysis of the 1H- 17O nuclear quadrupole double resonance spectra in p-toluenesulfonamide and 2-nitrobenzoic acid. The 17O nuclear quadrupole resonance frequencies from a sulfonamide group are determined for the first time. The proton-oxygen cross-relaxation rates and the proton local frequency in zero external magnetic field are experimentally determined from the nuclear quadrupole double resonance spectra.

  2. Nuclear-Spin Gyroscope Based on an Atomic Co-Magnetometer

    NASA Technical Reports Server (NTRS)

    Romalis, Michael; Komack, Tom; Ghost, Rajat

    2008-01-01

    An experimental nuclear-spin gyroscope is based on an alkali-metal/noblegas co-magnetometer, which automatically cancels the effects of magnetic fields. Whereas the performances of prior nuclear-spin gyroscopes are limited by sensitivity to magnetic fields, this gyroscope is insensitive to magnetic fields and to other external perturbations. In addition, relative to prior nuclear-spin gyroscopes, this one exhibits greater sensitivity to rotation. There is commercial interest in development of small, highly sensitive gyroscopes. The present experimental device could be a prototype for development of nuclear spin gyroscopes suitable for navigation. In comparison with fiber-optic gyroscopes, these gyroscopes would draw less power and would be smaller, lighter, more sensitive, and less costly.

  3. Knight shift and nuclear spin relaxation in Fe/n -GaAs heterostructures

    NASA Astrophysics Data System (ADS)

    Christie, K. D.; Geppert, C. C.; Patel, S. J.; Hu, Q. O.; Palmstrøm, C. J.; Crowell, P. A.

    2015-10-01

    We investigate the dynamically polarized nuclear spin system in Fe/n -GaAs heterostructures using the response of the electron-spin system to nuclear magnetic resonance (NMR) in lateral spin-valve devices. The hyperfine interaction is known to act more strongly on donor-bound electron states than on those in the conduction band. We provide a quantitative model of the temperature dependence of the occupation of donor sites. With this model we calculate the ratios of the hyperfine and quadrupolar nuclear relaxation rates of each isotope. For all temperatures measured, quadrupolar relaxation limits the spatial extent of nuclear spin polarization to within a Bohr radius of the donor sites and is directly responsible for the isotope dependence of the measured NMR signal amplitude. The hyperfine interaction is also responsible for the 2 kHz Knight shift of the nuclear resonance frequency that is measured as a function of the electron-spin accumulation. The Knight shift is shown to provide a measurement of the electron-spin polarization that agrees qualitatively with standard spin transport measurements.

  4. Description of 158Er at Ultrahigh Spin in Nuclear Density Functional Theory

    SciTech Connect

    Afanasjev, A. V.; Nazarewicz, Witold

    2012-01-01

    Rotational bands in 158Er at ultrahigh spin have been studied in the framework of relativistic and nonrelativistic nuclear density-functional theories. Consistent results are obtained across the theoretical models used but some puzzles remain when confronted with experiment. Namely, the many-body configurations which provide good description of experimental transition quadrupole moments and dynamic moments of inertia require substantial increase of the spins of observed bands as compared with experimental estimates, which are still subject to large uncertainties. If, however, the theoretical spin assignments turned out to be correct, experimental band 1 in 158Er would be the highest spin structure ever observed.

  5. Classical nature of nuclear spin noise near clock transitions of Bi donors in silicon

    NASA Astrophysics Data System (ADS)

    Ma, Wen-Long; Wolfowicz, Gary; Li, Shu-Shen; Morton, John J. L.; Liu, Ren-Bao

    2015-10-01

    Whether a quantum bath can be approximated as classical Gaussian noise is a fundamental issue in central spin decoherence and also of practical importance in designing noise-resilient quantum control. Spin qubits based on bismuth donors in silicon have tunable interactions with nuclear spin baths and are first-order insensitive to magnetic noise at so-called clock transitions (CTs). This system is therefore ideal for studying the quantum/classical Gaussian nature of nuclear spin baths since the qubit-bath interaction strength determines the back-action on the baths and hence the adequacy of a Gaussian noise model. We develop a Gaussian noise model with noise correlations determined by quantum calculations and compare the classical noise approximation to the full quantum bath theory. We experimentally test our model through a dynamical decoupling sequence of up to 128 pulses, finding good agreement with simulations and measuring electron spin coherence times approaching 1 snotably using natural silicon. Our theoretical and experimental study demonstrates that the noise from a nuclear spin bath is analogous to classical Gaussian noise if the back-action of the qubit on the bath is small compared to the internal bath dynamics, as is the case close to CTs. However, far from the CTs, the back-action of the central spin on the bath is such that the quantum model is required to accurately model spin decoherence.

  6. Coupling and control in coherently driven and asymmetrically synchronized hybrid electron-nuclear spin system

    NASA Astrophysics Data System (ADS)

    Berec, V.

    2016-02-01

    We study the coupling and control adaptation of a hybrid electron-nuclear spin system using the laser mediated proton beam in MeV energy regime. The asymmetric control mechanism is based on exact optimization of both: the measure of exchange interaction and anisotropy of the hyperfine interaction induced in the resonance with optimal channeled protons (CP) superfocused field, allowing manipulation over arbitrary localized spatial centers while addressing only the electron spin. Using highly precise and coherent proton channeling regime we have obtained efficient pulse shaping separator technique aimed for spatio-temporal engineering of quantum states, introducing a method for control of nuclear spins, which are coupled via anisotropic hyperfine interactions in isolated electron spin manifold, without radio wave (RW) pulses. The presented method can be efficiently implemented in synchronized spin networks with the purpose to facilitate preservation and efficient transfer of experimentally observed quantum particle states, contributing to the overall background noise reduction.

  7. High temperature spin dynamics in linear magnetic chains, molecular rings, and segments by nuclear magnetic resonance

    SciTech Connect

    Adelnia, Fatemeh; Lascialfari, Alessandro; Mariani, Manuel; Ammannato, Luca; Caneschi, Andrea; Rovai, Donella; Winpenny, Richard; Timco, Grigore; Corti, Maurizio Borsa, Ferdinando

    2015-05-07

    We present the room temperature proton nuclear magnetic resonance (NMR) nuclear spin-lattice relaxation rate (NSLR) results in two 1D spin chains: the Heisenberg antiferromagnetic (AFM) Eu(hfac){sub 3}NITEt and the magnetically frustrated Gd(hfac){sub 3}NITEt. The NSLR as a function of external magnetic field can be interpreted very well in terms of high temperature spin dynamics dominated by a long time persistence of the decay of the two-spin correlation function due to the conservation of the total spin value for isotropic Heisenberg chains. The high temperature spin dynamics are also investigated in Heisenberg AFM molecular rings. In both Cr{sub 8} closed ring and in Cr{sub 7}Cd and Cr{sub 8}Zn open rings, i.e., model systems for a finite spin segment, an enhancement of the low frequency spectral density is found consistent with spin diffusion but the high cut-off frequency due to intermolecular anisotropic interactions prevents a detailed analysis of the spin diffusion regime.

  8. 29Si nuclear spin relaxation in microcrystals of plastically deformed Si: B samples

    NASA Astrophysics Data System (ADS)

    Koplak, O. V.; Morgunov, R. B.

    2016-02-01

    Single crystals and microcrystals Si: B enriched with 29Si isotopes have been studied using nuclear magnetic resonance and electron paramagnetic resonance (EPR) in the temperature range from 300 to 800 K. It has been found that an increase in the temperature from 300 to 500 K leads to a change in the kinetics of the relaxation of the saturated nuclear spin system. At 300 K, the relaxation kinetics corresponds to direct electron-nuclear interaction with inhomogeneously distributed paramagnetic centers introduced by the plastic deformation of the crystals. At 500 K, the spin relaxation occurs through the nuclear spin diffusion and electron-nuclear interaction with an acceptor impurity. It has been revealed that the plastic deformation affects the EPR spectra at 9 K.

  9. Strongly polarizing weakly coupled 13C nuclear spins with optically pumped nitrogen-vacancy center

    PubMed Central

    Wang, Ping; Liu, Bao; Yang, Wen

    2015-01-01

    Enhancing the polarization of nuclear spins surrounding the nitrogen-vacancy (NV) center in diamond has recently attracted widespread attention due to its various applications. Here we present an analytical formula that not only provides a clear physical picture for the recently observed polarization reversal of strongly coupled13C nuclei over a narrow range of magnetic field [H. J. Wang et al., Nat. Commun. 4, 1940 (2013)], but also demonstrates the possibility to strongly polarize weakly coupled13C nuclei. This allows sensitive magnetic field control of the 13C nuclear spin polarization for NMR applications and significant suppression of the 13C nuclear spin noise to prolong the NV spin coherence time. PMID:26521962

  10. Theory of nuclear spin dephasing and relaxation by optically illuminated nitrogen-vacancy center

    NASA Astrophysics Data System (ADS)

    Wang, Ping; Yang, Wen

    2015-11-01

    Dephasing and relaxation of the nuclear spins coupled to the nitrogen-vacancy (NV) center during optical initialization and readout is an important issue for various applications of this hybrid quantum register. Here we present both an analytical description and a numerical simulation for this process, which agree reasonably with the experimental measurements. For an NV center under cyclic optical transition, our analytical formulas not only provide a clear physical picture, but also allow control of the nuclear spin dissipation by tuning an external magnetic field. For more general optical pumping, our analytical formulas reveal a significant contribution to the nuclear spin dissipation due to electron random hopping into/out of the m = 0 (or m=+/- 1) subspace. This contribution is not suppressed, even under saturated optical pumping and/or vanishing magnetic field, thus providing a possible solution to the puzzling observation of nuclear spin dephasing in zero perpendicular magnetic field Dutt et al (2007 Science 316 1312). It also implies that enhancing the degree of optical spin polarization of the nitrogen-vacancy center can reduce the effect of optically induced nuclear spin dissipation.

  11. Nuclear spin-spin coupling anisotropy in the van der Waals-bonded 129Xe dimer.

    PubMed

    Jokisaari, Jukka; Vaara, Juha

    2013-07-21

    The spin-spin coupling constant, J, in the van der Waals-bonded (129)Xe-(129)Xe dimer cannot be determined experimentally because of the magnetic equivalence of the two nuclei. In contrast, the anisotropy of the coupling tensor, ΔJ, can be obtained from the so called effective dipole-dipole coupling determined in a solid state inclusion compound whose cages accommodate two xenon atoms. For the determination of the experimental ΔJ((129)Xe, (129)Xe) we exploited the data reported earlier in this journal. [D. H. Brouwer et al., Phys. Chem. Chem. Phys., 2007, 9, 1093.] The experimental value and the value obtained from relativistic first-principles computation are in perfect agreement. To the best of our knowledge this is the first investigation of spin-spin coupling anisotropy in a van der Waals-bonded system. PMID:23743998

  12. Testing for parity violation in nuclei using spin density matrices for nuclear density functionals

    NASA Astrophysics Data System (ADS)

    Barrett, B. R.; Giraud, B. G.

    2015-06-01

    The spin density matrix (SDM) used in atomic and molecular physics is revisited for nuclear physics, in the context of the radial density functional theory. The vector part of the SDM defines a hedgehog situation, which exists only if nuclear states contain some amount of parity violation. A toy model is given as an illustrative example.

  13. Quadrupolar effects on nuclear spins of neutral arsenic donors in silicon

    NASA Astrophysics Data System (ADS)

    Franke, David P.; Pflüger, Moritz P. D.; Mortemousque, Pierre-André; Itoh, Kohei M.; Brandt, Martin S.

    2016-04-01

    We present electrically detected electron nuclear double resonance measurements of the nuclear spins of ionized and neutral arsenic donors in strained silicon. In addition to a reduction of the hyperfine coupling, we find significant quadrupole interactions of the nuclear spin of the neutral donors of the order of 10 kHz. By comparing these to the quadrupole shifts due to crystal fields measured for the ionized donors, we identify the effect of the additional electron on the electric field gradient at the nucleus. This extra component is expected to be caused by the coupling to electric field gradients created due to changes in the electron wave function under strain.

  14. Nuclear spin dynamics in double quantum dots: Multistability, dynamical polarization, criticality, and entanglement

    NASA Astrophysics Data System (ADS)

    Schuetz, M. J. A.; Kessler, E. M.; Vandersypen, L. M. K.; Cirac, J. I.; Giedke, G.

    2014-05-01

    We theoretically study the nuclear spin dynamics driven by electron transport and hyperfine interaction in an electrically defined double quantum dot in the Pauli-blockade regime. We derive a master-equation-based framework and show that the coupled electron-nuclear system displays an instability towards the buildup of large nuclear spin polarization gradients in the two quantum dots. In the presence of such inhomogeneous magnetic fields, a quantum interference effect in the collective hyperfine coupling results in sizable nuclear spin entanglement between the two quantum dots in the steady state of the evolution. We investigate this effect using analytical and numerical techniques, and demonstrate its robustness under various types of imperfections.

  15. Coherent storage of microwave excitations in rare-earth nuclear spins.

    PubMed

    Wolfowicz, Gary; Maier-Flaig, Hannes; Marino, Robert; Ferrier, Alban; Vezin, Hervé; Morton, John J L; Goldner, Philippe

    2015-05-01

    Interfacing between various elements of a computer--from memory to processors to long range communication--will be as critical for quantum computers as it is for classical computers today. Paramagnetic rare-earth doped crystals, such as Nd(3+):Y2SiO5(YSO), are excellent candidates for such a quantum interface: they are known to exhibit long optical coherence lifetimes (for communication via optical photons), possess a nuclear spin (memory), and have in addition an electron spin that can offer hybrid coupling with superconducting qubits (processing). Here we study two of these three elements, demonstrating coherent storage and retrieval between electron and (145)Nd nuclear spin states in Nd(3+):YSO. We find nuclear spin coherence times can reach 9 ms at ∼5  K, about 2 orders of magnitude longer than the electron spin coherence, while quantum state and process tomography of the storage or retrieval operation between the electron and nuclear spin reveal an average state fidelity of 0.86. The times and fidelities are expected to further improve at lower temperatures and with more homogeneous radio-frequency excitation. PMID:25978214

  16. Coherent Storage of Microwave Excitations in Rare-Earth Nuclear Spins

    NASA Astrophysics Data System (ADS)

    Wolfowicz, Gary; Maier-Flaig, Hannes; Marino, Robert; Ferrier, Alban; Vezin, Hervé; Morton, John J. L.; Goldner, Philippe

    2015-05-01

    Interfacing between various elements of a computer—from memory to processors to long range communication—will be as critical for quantum computers as it is for classical computers today. Paramagnetic rare-earth doped crystals, such as Nd3 +∶Y2SiO5 (YSO ) , are excellent candidates for such a quantum interface: they are known to exhibit long optical coherence lifetimes (for communication via optical photons), possess a nuclear spin (memory), and have in addition an electron spin that can offer hybrid coupling with superconducting qubits (processing). Here we study two of these three elements, demonstrating coherent storage and retrieval between electron and Nd 145 nuclear spin states in Nd3 +∶YSO . We find nuclear spin coherence times can reach 9 ms at ˜5 K , about 2 orders of magnitude longer than the electron spin coherence, while quantum state and process tomography of the storage or retrieval operation between the electron and nuclear spin reveal an average state fidelity of 0.86. The times and fidelities are expected to further improve at lower temperatures and with more homogeneous radio-frequency excitation.

  17. High-selectivity detection of single nuclear spins using rotary echo on a nitrogen-vacancy center in diamond

    NASA Astrophysics Data System (ADS)

    Mkhitaryan, Vagharsh; Dobrovitski, Viatcheslav

    2014-03-01

    The properties of the nitrogen-vacancy (NV) centers in diamond make them an excellent tool for nanoscale spin detection and sensing, capable of detecting individual nuclear spins located 0.5-1 nm away. However, the selectivity of the current methods is limited. We show that the rotating-frame control of the NV center's electron spin can improve the sensing selectivity 10-1000 times in comparison with the existing methods. We employ periodically changing Rabi driving (multiple rotary echo) with a precisely chosen period, corresponding to the precession of the given nuclear spin. The rotary echo decouples the NV center from most nuclear spins, efficiently protecting coherence. At the same time, the given nuclear spin, whose precession fits a stringent resonance condition, does not decouple, and can be detected by its decohering impact on the NV spin. We evaluate the resolution and sensitivity of this detection scheme analytically, and verify the results by numerical simulations.

  18. Interfacing nuclear spins in quantum dots to a cavity or traveling-wave fields

    NASA Astrophysics Data System (ADS)

    Schwager, Heike; Cirac, J. Ignacio; Giedke, Gza

    2010-04-01

    In this paper, we show how to realize a quantum interface between optical fields and the polarized nuclear spins in a singly charged quantum dot, which is strongly coupled to a high-finesse optical cavity. Effective direct coupling between cavity and nuclear spins is obtained by adiabatically eliminating the (far detuned) excitonic and electronic states. The requirements for mapping qubit and continuous variable states of cavity or traveling-wave fields to the collective nuclear spin are investigated: for cavity fields, we consider adiabatic passage processes to transfer the states. It is seen that a significant improvement in cavity lifetimes beyond present-day technology would be required for a quantum interface. We then turn to a scheme that couples the nuclei to the output field of the cavity and does not require a long-lived cavity. We show that the lifetimes reported in the literature and the recently achieved nuclear polarization of ~90% allow both high-fidelity read-out and write-in of quantum information between the nuclear spins and the output field. We discuss the performance of the scheme and provide a convenient description of the dipolar dynamics of the nuclei for highly polarized spins, demonstrating that this process does not affect the performance of our protocol.

  19. Perturbation of nuclear spin polarizations in solid state NMR of nitroxide-doped samples by magic-angle spinning without microwaves

    SciTech Connect

    Thurber, Kent R. Tycko, Robert

    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.

  20. Perturbation of nuclear spin polarizations in solid state NMR of nitroxide-doped samples by magic-angle spinning without microwaves

    PubMed Central

    Thurber, Kent R.; Tycko, Robert

    2014-01-01

    We report solid state 13C and 1H 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, 1H and cross-polarized 13C NMR signals from 15N,13C-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. PMID:24832263

  1. Separation and conversion dynamics of nuclear-spin isomers of gaseous methanol

    PubMed Central

    Sun, Zhen-Dong; Ge, Meihua; Zheng, Yujun

    2015-01-01

    All symmetrical molecules with non-zero nuclear spin exist in nature as nuclear-spin isomers (NSIs). However, owing to the lack of experimental information, knowledge is rare about interconversions of NSIs of gaseous molecules with torsional symmetry. Here we report our separation and conversion observations on NSI-torsion-specific transition systems of gaseous methanol from a light-induced drift experiment involving partially spatial separation of the ortho and para isomers. We find that vibrationally excited molecules of the methanol spin isomer have a smaller collision cross-section than their ground-state counterparts. Interconversion of the enriched ortho isomer with the para isomer, which is generally considered improbable, has been quantitatively studied by sensitive detections of the spectral intensities. Rather counterintuitively, this reveals that the interconversion is inhibited with increasing pressure. Our results suggest that the spin conversion mechanism in methanol is via a quantum relaxation process with the quantum Zeno effect induced by molecular collisions. PMID:25880882

  2. Separation and conversion dynamics of nuclear-spin isomers of gaseous methanol

    NASA Astrophysics Data System (ADS)

    Sun, Zhen-Dong; Ge, Meihua; Zheng, Yujun

    2015-04-01

    All symmetrical molecules with non-zero nuclear spin exist in nature as nuclear-spin isomers (NSIs). However, owing to the lack of experimental information, knowledge is rare about interconversions of NSIs of gaseous molecules with torsional symmetry. Here we report our separation and conversion observations on NSI-torsion-specific transition systems of gaseous methanol from a light-induced drift experiment involving partially spatial separation of the ortho and para isomers. We find that vibrationally excited molecules of the methanol spin isomer have a smaller collision cross-section than their ground-state counterparts. Interconversion of the enriched ortho isomer with the para isomer, which is generally considered improbable, has been quantitatively studied by sensitive detections of the spectral intensities. Rather counterintuitively, this reveals that the interconversion is inhibited with increasing pressure. Our results suggest that the spin conversion mechanism in methanol is via a quantum relaxation process with the quantum Zeno effect induced by molecular collisions.

  3. Mechanism for nuclear and electron spin excitation by radio frequency current

    NASA Astrophysics Data System (ADS)

    Müllegger, Stefan; Rauls, Eva; Gerstmann, Uwe; Tebi, Stefano; Serrano, Giulia; Wiespointner-Baumgarthuber, Stefan; Schmidt, Wolf Gero; Koch, Reinhold

    2015-12-01

    Recent radio frequency scanning tunneling spectroscopy (rf-STS) experiments have demonstrated nuclear and electron spin excitations up to ±12 ℏ in a single molecular spin quantum dot (qudot). Despite the profound experimental evidence, the observed independence of the well-established dipole selection rules is not described by existing theory of magnetic resonance—pointing to a new excitation mechanism. Here we solve the puzzle of the underlying mechanism by discussing the relevant mechanistic steps. At the heart of the mechanism, periodic transient charging and electric polarization due to the rf-modulated tunneling process cause a periodic asymmetric deformation of the adsorbed qudot, enabling efficient spin transitions via spin-phonon-like coupling. The mechanism has general relevance for a broad variety of different spin qudots exhibiting internal mechanical degrees of freedom (organic molecules, doped semiconductor qudots, nanocrystals, etc.).

  4. Nuclear inelastic scattering study of a dinuclear iron(II) complex showing a direct spin transition

    NASA Astrophysics Data System (ADS)

    Wolny, J. A.; Garcia, Y.; Faus, I.; Rackwitz, S.; Schlage, K.; Wille, H.-C.; Schünemann, V.

    2016-12-01

    The results of the nuclear inelastic scattering (NIS)/nuclear resonance vibrational spectroscopy (NRVS) for the powder spectra of dimeric [Fe 2 L 5(NCS) 4] (L = N-salicylidene-4-amino-1,2,4-triazole) complex are presented. This system is spin crossover (SCO) material tagged with a fluorophore that can sense or "feel" the SCO signal ripping through the molecular network and thereby providing an opportunity to register the SCO transition. The spectra have been measured for the low-spin and high-spin phases of the complex. The high-spin isomer reveals one broad band above 200 cm -1, while the low-spin one displays two intense bands in the range from 390 to 430 cm -1, accompanied by a number of weaker bands below this area and one at ca. 490 cm -1. A normal coordinate analysis based on density functional calculations yields the assignment of the spin marker bands to particular molecular modes. In addition the vibrational contribution to the spin transition has been estimated

  5. Probing the C₆₀ triplet state coupling to nuclear spins inside and out.

    PubMed

    Filidou, Vasileia; Mamone, Salvatore; Simmons, Stephanie; Karlen, Steven D; Anderson, Harry L; Kay, Christopher W M; Bagno, Alessandro; Rastrelli, Federico; Murata, Yasujiro; Komatsu, Koichi; Lei, Xuegong; Li, Yongjun; Turro, Nicholas J; Levitt, Malcolm H; Morton, John J L

    2013-09-13

    The photoexcitation of functionalized fullerenes to their paramagnetic triplet electronic state can be studied by pulsed electron paramagnetic resonance (EPR) spectroscopy, whereas the interactions of this state with the surrounding nuclear spins can be observed by a related technique: electron nuclear double resonance (ENDOR). In this study, we present EPR and ENDOR studies on a functionalized exohedral fullerene system, dimethyl[9-hydro (C60-Ih)[5,6]fulleren-1(9H)-yl]phosphonate (DMHFP), where the triplet electron spin has been used to hyperpolarize, couple and measure two nuclear spins. We go on to discuss the extension of these methods to study a new class of endohedral fullerenes filled with small molecules, such as H₂@C₆₀, and we relate the results to density functional calculations. PMID:23918718

  6. Spin-exchange narrowing in a nuclear magnetic transverse oscillator

    NASA Astrophysics Data System (ADS)

    Korver, Anna; Thrasher, Daniel; Bulatowicz, Michael; Walker, Thad

    2015-05-01

    We demonstrate spin exchange narrowing in synchronously pumped Xe NMR. The Xe NMR is driven by spin exchange with Rb atoms whose polarization is square-wave modulated at the Xe NMR frequency. On resonance, the nuclei precess in phase with the Rb polarization. Off resonance, however, the spin-exchange fields from the Rb cause the Xe to develop a static orthogonal spin component. This induces broadening in the NMR line while also dramatically suppressing the phase shift between the precessing Rb and Xe polarizations. We can compensate for this effect by adding an oscillating magnetic field oriented along the optical pumping axis and 180 degrees out of phase with the Rb polarization. This narrows the NMR line width to approximately the T1 limit, and nearly restores the usual relationship between detuning and phase shift. These results suggest the possibility of using the alkali field with appropriate magnetic field feedback along the bias field direction to narrow the NMR linewidth below the usual T1 limit. Support by the NSF and Northrop Grumman Co.

  7. Vector Model Of Electron Spin Echo Envelope Modulation Due To Nuclear Hyperfine And Zeeman Interactions

    SciTech Connect

    Maryasov, Alexander G.; Bowman, Michael K. ); Tsvetkov, Yuri D.

    2002-12-01

    The transverse electron spin magnetization of a paramagnetic center with effective spin S=? interacting with nonquadrupolar nuclei may be presented as a function of pairs of nuclei magnetization vectors which process around the effective magnetic field directions. Each vector of the pair starts its precession perpendicular to both effective fields. The FID signal is proportional to the scalar product of the vectors for nuclear spin I=?. The ESE signal can be described using two pairs of magnetization vectors. The ESE shape is not equal to two back-to-back FID signals except in the absence of ESE envelope modulation. A recursion relation is obtained which allows calculation of ESE signals for larger nuclear spins in the absence of NQI. This relation can be used to calculate the time course of the ESE signal for arbitrary nuclear spin as a function of the nuclear magnetization vectors. Although this formalism allows quantitative calculation of modulation from nuclei, it also provides a qualitative means of visualizing the modulation based on simple magnetization vectors.

  8. Nuclear magnetic resonance spin-spin relaxation of the crystals of bone, dental enamel, and synthetic hydroxyapatites.

    PubMed

    Wu, Yaotang; Ackerman, Jerome L; Kim, Hyun-Man; Rey, Christian; Barroug, Allal; Glimcher, Melvin J

    2002-03-01

    Studies of the apatitic crystals of bone and enamel by a variety of spectroscopic techniques have established clearly that their chemical composition, short-range order, and physical chemical reactivity are distinctly different from those of pure hydroxyapatite. Moreover, these characteristics change with aging and maturation of the bone and enamel crystals. Phosphorus-31 solid state nuclear magnetic resonance (NMR) spin-spin relaxation studies were carried out on bovine bone and dental enamel crystals of different ages and the data were compared with those obtained from pure and carbonated hydroxyapatites. By measuring the 31P Hahn spin echo amplitude as a function of echo time, Van Vleck second moments (expansion coefficients describing the homonuclear dipolar line shape) were obtained and analyzed in terms of the number density of phosphorus nuclei. 31P magnetization prepared by a 90 degree pulse or by proton-phosphorus cross-polarization (CP) yielded different second moments and experienced different degrees of proton spin-spin coupling, suggesting that these two preparation methods sample different regions, possibly the interior and the surface, respectively, of bone mineral crystals. Distinct differences were found between the biological apatites and the synthetic hydroxyapatites and as a function of the age and maturity of the biological apatites. The data provide evidence that a significant fraction of the protonated phosphates (HPO4(-2)) are located on the surfaces of the biological crystals, and the concentration of unprotonated phosphates (PO4(-3)) within the apatitic lattice is elevated with respect to the surface. The total concentration of the surface HPO4(-2) groups is higher in the younger, less mature biological crystals. PMID:11874238

  9. Universal control and error correction in multi-qubit spin registers in diamond

    NASA Astrophysics Data System (ADS)

    Taminiau, T. H.; Cramer, J.; van der Sar, T.; Dobrovitski, V. V.; Hanson, R.

    2014-03-01

    Quantum registers of nuclear spins coupled to electron spins of individual solid-state defects are a promising platform for quantum information processing. Pioneering experiments selected defects with favourably located nuclear spins with particularly strong hyperfine couplings. To progress towards large-scale applications, larger and deterministically available nuclear registers are highly desirable. Here, we realize universal control over multi-qubit spin registers by harnessing abundant weakly coupled nuclear spins. We use the electron spin of a nitrogen-vacancy centre in diamond to selectively initialize, control and read out carbon-13 spins in the surrounding spin bath and construct high-fidelity single- and two-qubit gates. We exploit these new capabilities to implement a three-qubit quantum-error-correction protocol and demonstrate the robustness of the encoded state against applied errors. These results transform weakly coupled nuclear spins from a source of decoherence into a reliable resource, paving the way towards extended quantum networks and surface-code quantum computing based on multi-qubit nodes.

  10. Universal control and error correction in multi-qubit spin registers in diamond

    NASA Astrophysics Data System (ADS)

    Taminiau, Tim Hugo; Cramer, Julia; van der Sar, Toeno; Dobrovitski, Viatcheslav V.; Hanson, Ronald

    2014-03-01

    Quantum registers of nuclear spins coupled to electron spins of individual solid-state defects are a promising platform for quantum information processing. Pioneering experiments selected defects with favourably located nuclear spins having particularly strong hyperfine couplings. For progress towards large-scale applications, larger and deterministically available nuclear registers are highly desirable. Here we present universal control over multi-qubit spin registers by harnessing abundant weakly coupled nuclear spins. We use the electron spin of a nitrogen-vacancy centre in diamond to selectively initialize, control and read out carbon-13 spins in the surrounding spin bath and construct high-fidelity single- and two-qubit gates. We exploit these new capabilities to implement a three-qubit quantum-error-correction protocol and demonstrate the robustness of the encoded state against applied errors. These results transform weakly coupled nuclear spins from a source of decoherence into a reliable resource, paving the way towards extended quantum networks and surface-code quantum computing based on multi-qubit nodes.

  11. Relativistic Force Field: Parametrization of (13)C-(1)H Nuclear Spin-Spin Coupling Constants.

    PubMed

    Kutateladze, Andrei G; Mukhina, Olga A

    2015-11-01

    Previously, we reported a reliable DU8 method for natural bond orbital (NBO)-aided parametric scaling of Fermi contacts to achieve fast and accurate prediction of proton-proton spin-spin coupling constants (SSCC) in (1)H NMR. As sophisticated NMR experiments for precise measurements of carbon-proton SSCCs are becoming more user-friendly and broadly utilized by the organic chemistry community to guide and inform the process of structure determination of complex organic compounds, we have now developed a fast and accurate method for computing (13)C-(1)H SSCCs. Fermi contacts computed with the DU8 basis set are scaled using selected NBO parameters in conjunction with empirical scaling coefficients. The method is optimized for inexpensive B3LYP/6-31G(d) geometries. The parametric scaling is based on a carefully selected training set of 274 ((3)J), 193 ((2)J), and 143 ((1)J) experimental (13)C-(1)H spin-spin coupling constants reported in the literature. The DU8 basis set, optimized for computing Fermi contacts, which by design had evolved from optimization of a collection of inexpensive 3-21G*, 4-21G, and 6-31G(d) bases, offers very short computational (wall) times even for relatively large organic molecules containing 15-20 carbon atoms. The most informative SSCCs for structure determination, i.e., (3)J, were computed with an accuracy of 0.41 Hz (rmsd). The new unified approach for computing (1)H-(1)H and (13)C-(1)H SSCCs is termed "DU8c". PMID:26414291

  12. Inhomogeneous nuclear spin polarization induced by helicity-modulated optical excitation of fluorine-bound electron spins in ZnSe

    NASA Astrophysics Data System (ADS)

    Heisterkamp, F.; Greilich, A.; Zhukov, E. A.; Kirstein, E.; Kazimierczuk, T.; Korenev, V. L.; Yugova, I. A.; Yakovlev, D. R.; Pawlis, A.; Bayer, M.

    2015-12-01

    Optically induced nuclear spin polarization in a fluorine-doped ZnSe epilayer is studied by time-resolved Kerr rotation using resonant excitation of donor-bound excitons. Excitation with helicity-modulated laser pulses results in a transverse nuclear spin polarization, which is detected as a change of the Larmor precession frequency of the donor-bound electron spins. The frequency shift in dependence on the transverse magnetic field exhibits a pronounced dispersion-like shape with resonances at the fields of nuclear magnetic resonance of the constituent zinc and selenium isotopes. It is studied as a function of external parameters, particularly of constant and radio frequency external magnetic fields. The width of the resonance and its shape indicate a strong spatial inhomogeneity of the nuclear spin polarization in the vicinity of a fluorine donor. A mechanism of optically induced nuclear spin polarization is suggested based on the concept of resonant nuclear spin cooling driven by the inhomogeneous Knight field of the donor-bound electron.

  13. Geometric quantum computation using fictitious spin-(1/2) subspaces of strongly dipolar coupled nuclear spins

    SciTech Connect

    Gopinath, T.; Kumar, Anil

    2006-02-15

    Geometric phases have been used in NMR to implement controlled phase shift gates for quantum-information processing, only in weakly coupled systems in which the individual spins can be identified as qubits. In this work, we implement controlled phase shift gates in strongly coupled systems by using nonadiabatic geometric phases, obtained by evolving the magnetization of fictitious spin-1/2 subspaces, over a closed loop on the Bloch sphere. The dynamical phase accumulated during the evolution of the subspaces is refocused by a spin echo pulse sequence and by setting the delay of transition selective pulses such that the evolution under the homonuclear coupling makes a complete 2{pi} rotation. A detailed theoretical explanation of nonadiabatic geometric phases in NMR is given by using single transition operators. Controlled phase shift gates, two qubit Deutsch-Jozsa algorithm, and parity algorithm in a qubit-qutrit system have been implemented in various strongly dipolar coupled systems obtained by orienting the molecules in liquid crystal media.

  14. p -shell carrier assisted dynamic nuclear spin polarization in single quantum dots at zero external magnetic field

    NASA Astrophysics Data System (ADS)

    Fong, C. F.; Ota, Y.; Harbord, E.; Iwamoto, S.; Arakawa, Y.

    2016-03-01

    Repeated injection of spin-polarized carriers in a quantum dot (QD) leads to the polarization of nuclear spins, a process known as dynamic nuclear spin polarization (DNP). Here, we report the observation of p-shell carrier assisted DNP in single QDs at zero external magnetic field. The nuclear field—measured by using the Overhauser shift of the singly charged exciton state of the QDs—continues to increase, even after the carrier population in the s-shell saturates. This is also accompanied by an abrupt increase in nuclear spin buildup time as p-shell emission overtakes that of the s shell. We attribute the observation to p-shell electrons strongly altering the nuclear spin dynamics in the QD, supported by numerical simulation results based on a rate equation model of coupling between electron and nuclear spin system. Dynamic nuclear spin polarization with p-shell carriers could open up avenues for further control to increase the degree of nuclear spin polarization in QDs.

  15. Improved characterization of the botanical origin of sugar by carbon-13 SNIF-NMR applied to ethanol.

    PubMed

    Thomas, Freddy; Randet, Celia; Gilbert, Alexis; Silvestre, Virginie; Jamin, Eric; Akoka, Serge; Remaud, Gerald; Segebarth, Nicolas; Guillou, Claude

    2010-11-24

    Until now, no analytical method, not even isotopic ones, had been able to differentiate between sugars coming from C4-metabolism plants (cane, maize, etc.) and some crassulacean acid metabolism plants (e.g., pineapple, agave) because in both cases the isotope distributions of the overall carbon-13/carbon-12 and site-specific deuterium/hydrogen isotope ratios are very similar. Following recent advances in the field of quantitative isotopic carbon-13 NMR measurements, a procedure for the analysis of the positional carbon-13/carbon-12 isotope ratios of ethanol derived from the sugars of pineapples and agave using the site-specific natural isotopic fractionation-nuclear magnetic resonance (SNIF-NMR) method is presented. It is shown that reproducible results can be obtained when appropriate analytical conditions are used. When applied to pineapple juice, this new method demonstrates a unique ability to detect cane and maize sugar, which are major potential adulterants, with a detection limit in the order of 15% of the total sugars, which provides an efficient mean of controlling the authenticity of juices made from this specific fruit. When applied to tequila products, this new method demonstrates a unique ability to unambiguously differentiate authentic 100% agave tequila, as well as misto tequila (made from at least 51% agave), from products made from a larger proportion of cane or maize sugar and therefore not complying with the legal definition of tequila. PMID:21028824

  16. NMR Investigation of Optical Polarization of Nuclear Spins in GaAs

    NASA Astrophysics Data System (ADS)

    Paravastu, Anant; Hayes, Sophia; Schwickert, Birgit; Reimer, Jeffrey; Dinh, Long; Balooch, Mehdi

    2003-03-01

    Light-induced nuclear spin alignments have been measured in GaAs as a function of photon energy, irradiation time, and sample temperature using NMR spectroscopy at 9.4 Tesla and 10 to 50 K. Significant optical enhancements were observed at a range of photon energies, starting just below the band gap and persisting through 100 meV above the gap. Irradiation above the band gap resulted in thermally activated NMR signal enhancements while sub band gap irradiation did not. Short and long irradiation time dependencies revealed insights into the nature of cross relaxation between electronic nuclear spins, contradicting mechanisms based on either localized electron-nuclear contact at defect sites or cross relaxation between nuclei and free electrons. We propose that the presence of a mobile or delocalized enabling electronic species characterized by a long electron-nuclear correlation time, such as an exciton, is necessary in any mechanism which explains the data.

  17. Experimental search for EDM in diamagnetic atom 129Xe using active nuclear spin maser

    NASA Astrophysics Data System (ADS)

    Ichikawa, Yuichi; Sato, Tomoya; Ohtomo, Yuichi; Sakamoto, Yu; Kojima, Shuichiro; Funayama, Chikako; Hirao, Chika; Suzuki, Takahiro; Chikamori, Masatoshi; Hikota, Eri; Miyatake, Hirokazu; Nanao, Tsubasa; Suzuki, Kunifumi; Tsuchiya, Masato; Inoue, Takeshi; Furukawa, Takeshi; Yoshimi, Akihiko; Bidinosti, Christopher; Ino, Takashi; Ueno, Hideki; Matsuo, Yukari; Fukuyama, Takeshi; Asahi, Koichiro

    2014-09-01

    A permanent electric dipole moment (EDM) which directly means T-violation attracts much attention, because an unknown CP-violating phase which is necessary to understand the present matter-dominated Universe is expected to be probed by EDM. The present study aims at measuring the EDM in the diamagnetic atom 129Xe to a size of 10-28 ecm, stepping into a domain below the present upper limit by one order of magnitude. In the present experiment, we employ an active nuclear spin maser which has characteristics of the optical detection of the spin precession and the artificial production of the feedback field to sustain the spin precession over a long measurement duration. For the magnetometry in the measurement, a comagnetometer using 3He is incorporated to the spin maser system. In this presentation, the current status of our experiment will be given.

  18. Spin polarized asymmetric nuclear matter and neutron star matter within the lowest order constrained variational method

    SciTech Connect

    Bordbar, G. H.; Bigdeli, M.

    2008-01-15

    In this paper, we calculate properties of the spin polarized asymmetrical nuclear matter and neutron star matter, using the lowest order constrained variational (LOCV) method with the AV{sub 18}, Reid93, UV{sub 14}, and AV{sub 14} potentials. According to our results, the spontaneous phase transition to a ferromagnetic state in the asymmetrical nuclear matter as well as neutron star matter do not occur.

  19. Synthesis of carbon-13 enriched disaccharides: lactose and sucrose

    SciTech Connect

    Walker, T.E.; Unkefer, P.J.; Unkefer, C.J.; Ehler, D.S.

    1986-05-01

    Disaccharides can be prepared enzymatically and by chemical synthesis. Lactose enriched with carbon-13 at C-1 can be synthesized by reacting K/sup 13/CN with a sugar having a one fewer carbon than the desired product. Thus, a mixture of 4-O-..beta..-D-galactopyranosyl-D-(1-/sup 13/C)glucose ((1-/sup 13/C)lactose) and 4-O-..beta..-D-galactopyranosyl-D-(1-/sup 13/C)mannose can be synthesized from 3-O-..beta..-D-galactopyranosyl-D-arabinose and K/sup 13/CN. (/sup 13/C)Sucrose is conveniently prepared in gram quantities from D-(/sup 13/C)fructose and UDP-glucose in a reaction catalyzed by the enzyme sucrose synthetase. This reaction proceeds smoothly at 25/sup 0/ over a period of hours to give an equilibrium mixture which can be separated chromatographically. The glucose portion of sucrose can be labeled using enzymatically-prepared UDP-(/sup 13/C)glucose. Labeled sucrose is important for the preparation of labeled starches to be used for structural and metabolic studies.

  20. On nuclear spin statistics in rotational transition intensities in tetrahedral AB4 molecules

    NASA Technical Reports Server (NTRS)

    Rosenberg, A.; Susskind, J.

    1979-01-01

    A general expression is derived for the integrated intensity of rotational transitions in the vibronic ground state of tetrahedral molecules, taking into account the nuclear spin statistics. It is shown that the ratio of this expression to previously published spin-free integrated intensities depends only on the tensor character N of the operator driving the transition, the appropriate rotational quantum numbers J and J', and the nuclear spin of the identical nuclei. Tables are given for N = 3, 4 and J no more than 50, which enable the calculation of integrated intensities for octopole and hexadecapole collision-induced dipole-moment transitions, centrifugal-distortion-induced dipole-moment transitions, and centrifugal-distortion-induced anisotropic-polarizability-tensor Raman transitions.

  1. A Search for Nonstandard Neutron Spin Interactions using Dual Species Xenon Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Bulatowicz, Michael; Larsen, Michael; Mirijanian, James; Fu, Changbo; Yan, Haiyang; Smith, Erick; Snow, Mike; Walker, Thad

    2012-06-01

    NMR measurements using polarized noble gases can constrain possible exotic spin-dependent interactions involving nucleons. A differential measurement insensitive to magnetic field fluctuations can be performed using a mixture of two polarized species with different ratios of nucleon spin to magnetic moment. We used the NMR cell test station at Northrop Grumman Corporation (NGC) (developed to evaluate dual species xenon vapor cells for the Nuclear Magnetic Resonance Gyroscope) to search for NMR frequency shifts of xenon-129 and xenon-131 when a non-magnetic zirconia rod is modulated near the NMR cell. We simultaneously excited both Xe isotopes and detected free-induction-decay transients. In combination with theoretical calculations of the neutron spin contribution to the nuclear angular momentum, the measurements put a new upper bound on possible monopole-dipole interactions of the neutron for ranges around 1mm. This work is supported by the NGC Internal Research and Development (IRAD) funding, the Department of Energy, and the NSF.

  2. Coherent Population Trapping of a Single Nuclear Spin Under Ambient Conditions

    NASA Astrophysics Data System (ADS)

    Jamonneau, P.; Hétet, G.; Dréau, A.; Roch, J.-F.; Jacques, V.

    2016-01-01

    We demonstrate coherent population trapping of a single nuclear spin in a room-temperature solid. To this end, we exploit a three-level system with a Λ configuration in the microwave domain, which consists of nuclear spin states addressed through their hyperfine coupling to the electron spin of a single nitrogen-vacancy defect in diamond. Moreover, the Λ -scheme relaxation is externally controlled through incoherent optical pumping and separated in time from consecutive coherent microwave excitations. Such a scheme allows us (i) to monitor the sequential accumulation of population into the dark state and (ii) to reach a novel regime of coherent population trapping dynamics for which periodic arrays of dark resonances can be observed, owing to multiple constructive interferences. This Letter offers new prospects for quantum state preparation, information storage in hybrid quantum systems, and metrology.

  3. The role of level anti-crossings in nuclear spin hyperpolarization.

    PubMed

    Ivanov, Konstantin L; Pravdivtsev, Andrey N; Yurkovskaya, Alexandra V; Vieth, Hans-Martin; Kaptein, Robert

    2014-08-01

    Nuclear spin hyperpolarization is an important resource for increasing the sensitivity of NMR spectroscopy and MRI. Signal enhancements can be as large as 3-4 orders of magnitude. In hyperpolarization experiments, it is often desirable to transfer the initial polarization to other nuclei of choice, either protons or insensitive nuclei such as (13)C and (15)N. This situation arises primarily in Chemically Induced Dynamic Nuclear Polarization (CIDNP), Para-Hydrogen Induced Polarization (PHIP), and the related Signal Amplification By Reversible Exchange (SABRE). Here we review the recent literature on polarization transfer mechanisms, in particular focusing on the role of Level Anti-Crossings (LACs) therein. So-called "spontaneous" polarization transfer may occur both at low and high magnetic fields. In addition, transfer of spin polarization can be accomplished by using especially designed pulse sequences. It is now clear that at low field spontaneous polarization transfer is primarily due to coherent spin-state mixing under strong coupling conditions. However, thus far the important role of LACs in this process has not received much attention. At high magnetic field, polarization may be transferred by cross-relaxation effects. Another promising high-field technique is to generate the strong coupling condition by spin locking using strong radio-frequency fields. Here, an analysis of polarization transfer in terms of LACs in the rotating frame is very useful to predict which spin orders are transferred depending on the strength and frequency of the B1 field. Finally, we will examine the role of strong coupling and LACs in magnetic-field dependent nuclear spin relaxation and the related topic of long-lived spin-states. PMID:25142733

  4. Nuclear Spin Dependent Chemistry of the Trihydrogen Cation in Diffuse Interstellar Clouds

    NASA Astrophysics Data System (ADS)

    Crabtree, Kyle

    2015-05-01

    The trihydrogen cation, H3+,long thought to be the species responsible for initiating ion-molecule chemistry in the interstellar medium, was first observed in interstellar clouds twenty years ago. Since its detection, this cation has been used to infer temperatures, densities, cloud sizes, and the local cosmic ray ionization rate. However, in diffuse molecular clouds the excitation temperature of its two nuclear spin modifications, ortho (I = 3 / 2) and para-H3+(I = 1 / 2) is found to differ markedly from the cloud kinetic temperature inferred from the spin modifications of molecular hydrogen (H2) in the same environment. A steady state analysis of the chemical kinetics of ortho and para-H3+suggests that the interplay of thermalizing collisions with H2 and nuclear spin dependent dissociative recombination with electrons may result in a nonthermal excitation temperature. Each of these processes is complex. Collisions between H3+and H2 must obey selection rules based on conservation of nuclear spin angular momentum, and the allowed spin conversion reactions, which proceed through the fluxional (H5+)* intermediate, each have different statistical weights and energetic requirements. Meanwhile, theoretical and experimental studies of H3+electron recombination carried out over the past 40 years have yielded rates that span 4 orders of magnitude in range. We will present experimental measurements of the nuclear spin dependence of the reactions of H3+with H2 and with electrons, as well as astronomical observations of H3+in diffuse molecular clouds and time-dependent chemical modeling of these environments. Astrochemical models incorporating the latest experimental data still do not satisfactorily explain the observed excitation temperature in diffuse molecular clouds, and point to the need for state-selective measurements of the H3+electron recombination rate.

  5. Irreversible adiabatic decoherence of dipole-interacting nuclear-spin pairs coupled with a phonon bath

    NASA Astrophysics Data System (ADS)

    Domínguez, F. D.; González, C. E.; Segnorile, H. H.; Zamar, R. C.

    2016-02-01

    We study the quantum adiabatic decoherence of a multispin array, coupled with an environment of harmonic phonons, in the framework of the theory of open quantum systems. We follow the basic formal guidelines of the well-known spin-boson model, since in this framework it is possible to derive the time dependence of the reduced density matrix in the adiabatic time scale, without resorting to coarse-graining procedures. However, instead of considering a set of uncoupled spins interacting individually with the boson field, the observed system in our model is a network of weakly interacting spin pairs; the bath corresponds to lattice phonons, and the system-environment interaction is generated by the variation of the dipole-dipole energy due to correlated shifts of the spin positions, produced by the phonons. We discuss the conditions that the model must meet in order to fit within the adiabatic regime. By identifying the coupling of the dipole-dipole spin interaction with the low-frequency acoustic modes as the source of decoherence, we calculate the decoherence function of the reduced spin density matrix in closed way, and estimate the decoherence rate of a typical element of the reduced density matrix in one- and three-dimensional models of the spin array. Using realistic values for the various parameters of the model we conclude that the dipole-phonon mechanism can be particularly efficient to degrade multispin coherences, when the number of active spins involved in a given coherence is high. The model provides insight into the microscopic irreversible spin dynamics involved in the buildup of quasiequilibrium states and in the coherence leakage during refocusing experiments in nuclear magnetic resonance of crystalline solids.

  6. Spin Noise Detection of Nuclear Hyperpolarization at 1.2 K.

    PubMed

    Pöschko, Maria Theresia; Vuichoud, Basile; Milani, Jonas; Bornet, Aurélien; Bechmann, Matthias; Bodenhausen, Geoffrey; Jannin, Sami; Müller, Norbert

    2015-12-21

    We report proton spin noise spectra of a hyperpolarized solid sample of commonly used "DNP (dynamic nuclear polarization) juice" containing TEMPOL (4-hydroxy-2,2,6,6-tetramethylpiperidine N-oxide) and irradiated by a microwave field at a temperature of 1.2 K in a magnetic field of 6.7 T. The line shapes of the spin noise power spectra are sensitive to the variation of the microwave irradiation frequency and change from dip to bump, when the electron Larmor frequency is crossed, which is shown to be in good accordance with theory by simulations. Small but significant deviations from these predictions are observed, which can be related to spin noise and radiation damping phenomena that have been reported in thermally polarized systems. The non-linear dependence of the spin noise integral on nuclear polarization provides a means to monitor hyperpolarization semi-quantitatively without any perturbation of the spin system by radio frequency irradiation. PMID:26477605

  7. Spin Noise Detection of Nuclear Hyperpolarization at 1.2 K

    PubMed Central

    Pöschko, Maria Theresia; Vuichoud, Basile; Milani, Jonas; Bornet, Aurélien; Bechmann, Matthias; Bodenhausen, Geoffrey; Jannin, Sami; Müller, Norbert

    2015-01-01

    We report proton spin noise spectra of a hyperpolarized solid sample of commonly used “DNP (dynamic nuclear polarization) juice” containing TEMPOL (4-hydroxy-2,2,6,6-tetramethylpiperidine N-oxide) and irradiated by a microwave field at a temperature of 1.2 K in a magnetic field of 6.7 T. The line shapes of the spin noise power spectra are sensitive to the variation of the microwave irradiation frequency and change from dip to bump, when the electron Larmor frequency is crossed, which is shown to be in good accordance with theory by simulations. Small but significant deviations from these predictions are observed, which can be related to spin noise and radiation damping phenomena that have been reported in thermally polarized systems. The non-linear dependence of the spin noise integral on nuclear polarization provides a means to monitor hyperpolarization semi-quantitatively without any perturbation of the spin system by radio frequency irradiation. PMID:26477605

  8. Advances and applications of dynamic-angle spinning nuclear magnetic resonance

    SciTech Connect

    Baltisberger, J.H.

    1993-06-01

    This dissertation describes nuclear magnetic resonance experiments and theory which have been developed to study quadrupolar nuclei (those nuclei with spin greater than one-half) in the solid state. Primarily, the technique of dynamic-angle spinning (DAS) is extensively reviewed and expanded upon in this thesis. Specifically, the improvement in both the resolution (two-dimensional pure-absorptive phase methods and DAS angle choice) and sensitivity (pulse-sequence development), along with effective spinning speed enhancement (again through choice of DAS conditions or alternative multiple pulse schemes) of dynamic-angle spinning experiment was realized with both theory and experimental examples. The application of DAS to new types of nuclei (specifically the {sup 87}Rb and {sup 85}Rb nuclear spins) and materials (specifically amorphous solids) has also greatly expanded the possibilities of the use of DAS to study a larger range of materials. This dissertation is meant to demonstrate both recent advances and applications of the DAS technique, and by no means represents a comprehensive study of any particular chemical problem.

  9. Nuclear spin optical rotation and Faraday effect in gaseous and liquid water

    NASA Astrophysics Data System (ADS)

    Pennanen, Teemu S.; Ikäläinen, Suvi; Lantto, Perttu; Vaara, Juha

    2012-05-01

    Nuclear spin optical rotation (NSOR) of linearly polarized light, due to the nuclear spins through the Faraday effect, provides a novel probe of molecular structure and could pave the way to optical detection of nuclear magnetization. We determine computationally the effects of the liquid medium on NSOR and the Verdet constant of Faraday rotation (arising from an external magnetic field) in water, using the recently developed theory applied on a first-principles molecular dynamics trajectory. The gas-to-liquid shifts of the relevant antisymmetric polarizability and, hence, NSOR magnitude are found to be -14% and -29% for 1H and 17O nuclei, respectively. On the other hand, medium effects both enhance the local electric field in water and, via bulk magnetization, the local magnetic field. Together these two effects partially cancel the solvation influence on the single-molecular property. We find a good agreement for the hydrogen NSOR with a recent pioneering experiment on H2O(l).

  10. Natural reference for nuclear high-spin states

    SciTech Connect

    Rowley, Neil; Ollier, James; Simpson, John

    2009-08-15

    We suggest two new representations of the data on rotational nuclei. The first is reference-free and the second arises from a natural reference related to the variable moment of inertia model parameters of the ground-state band of the system. As such, neither representation contains any free parameters. By defining a 'configuration spin' we show how a new ground-state band reference can be applied. Its use allows a complete description of the changes associated with the first, and higher, band crossings. We apply these new representations to discuss the nature of the first band crossing along even-even isotopic chains in the erbium and osmium isotopes and to odd-even nuclei in the vicinity of {sup 158}Er.

  11. Nuclear orientation of radon isotopes by spin-exchange optical pumping

    SciTech Connect

    Kitano, M.; Calaprice, F.P.; Pitt, M.L.; Clayhold, J.; Happer, W.; Kadar-Kallen, M.; Musolf, M.; Ulm, G.; Wendt, K.; Chupp, T.

    1988-05-23

    This paper reports the first demonstration of nuclear orientation of radon atoms. The method employed was spin exchange with potassium atoms polarized by optical pumping. The radon isotopes were produced at the ISOLDE isotope separator of CERN. The nuclear alignment of /sup 209/Rn and /sup 223/Rn has been measured by observation of ..gamma..-ray anisotropies and the magnetic dipole moment for /sup 209/Rn has been measured by the nuclear-magnetic-resonance method to be chemically bond..mu..chemically bond = 0.838 81(39)..mu../sub N/.

  12. Nuclear Spin Relaxation and Molecular Interactions of a Novel Triazolium-Based Ionic Liquid

    SciTech Connect

    Allen, Jesse J.; Schneider, Yanika; Kail, Brian W.; Luebke, David R.; Nulwala, Hunaid; Damodaran, Krishnan

    2013-04-11

    Nuclear spin relaxation, small-angle X-ray scattering (SAXS), and electrospray ionization mass spectrometry (ESI-MS) techniques are used to determine supramolecular arrangement of 3-methyl-1-octyl-4-phenyl-1H-triazol-1,2,3-ium bis(trifluoromethanesulfonyl)imide [OMPhTz][Tf{sub 2}N], an example of a triazolium-based ionic liquid. The results obtained showed first-order thermodynamic dependence for nuclear spin relaxation of the anion. First-order relaxation dependence is interpreted as through-bond dipolar relaxation. Greater than first-order dependence was found in the aliphatic protons, aromatic carbons (including nearest neighbors), and carbons at the end of the aliphatic tail. Greater than first order thermodynamic dependence of spin relaxation rates is interpreted as relaxation resulting from at least one mechanism additional to through-bond dipolar relaxation. In rigid portions of the cation, an additional spin relaxation mechanism is attributed to anisotropic effects, while greater than first order thermodynamic dependence of the octyl side chain’s spin relaxation rates is attributed to cation–cation interactions. Little interaction between the anion and the cation was observed by spin relaxation studies or by ESI-MS. No extended supramolecular structure was observed in this study, which was further supported by MS and SAXS. nuclear Overhauser enhancement (NOE) factors are used in conjunction with spin–lattice relaxation time (T{sub 1}) measurements to calculate rotational correlation times for C–H bonds (the time it takes for the vector represented by the bond between the two atoms to rotate by one radian). The rotational correlation times are used to represent segmental reorientation dynamics of the cation. A combination of techniques is used to determine the segmental interactions and dynamics of this example of a triazolium-based ionic liquid.

  13. Employing Forbidden Transitions as Qubits in a Nuclear Spin-Free Chromium Complex.

    PubMed

    Fataftah, Majed S; Zadrozny, Joseph M; Coste, Scott C; Graham, Michael J; Rogers, Dylan M; Freedman, Danna E

    2016-02-01

    The implementation of quantum computation (QC) would revolutionize scientific fields ranging from encryption to quantum simulation. One intuitive candidate for the smallest unit of a quantum computer, a qubit, is electronic spin. A prominent proposal for QC relies on high-spin magnetic molecules, where multiple transitions between the many MS levels are employed as qubits. Yet, over a decade after the original notion, the exploitation of multiple transitions within a single manifold for QC remains unrealized in these high-spin species due to the challenge of accessing forbidden transitions. To create a proof-of-concept system, we synthesized the novel nuclear spin-free complex [Cr(C3S5)3](3-) with precisely tuned zero-field splitting parameters that create two spectroscopically addressable transitions, with one being a forbidden transition. Pulsed electron paramagnetic resonance (EPR) measurements enabled the investigation of the coherent lifetimes (T2) and quantum control (Rabi oscillations) for two transitions, one allowed and one forbidden, within the S = (3)/2 spin manifold. This investigation represents a step forward in the development of high-spin species as a pathway to scalable QC systems within magnetic molecules. PMID:26739626

  14. Atomic-scale nuclear spin imaging using quantum-assisted sensors in diamond

    NASA Astrophysics Data System (ADS)

    Ajoy, Ashok; Bissbort, Ulf; Liu, Yixiang; Marseglia, Luca; Saha, Kasturi; Cappellaro, Paola

    2015-05-01

    Recent developments in materials fabrication and coherent control have brought quantum magnetometers based on electronic spin defects in diamond close to single nuclear spin sensitivity. These quantum sensors have the potential to be a revolutionary tool in proteomics, thus helping drug discovery: They can overcome some of the challenges plaguing other experimental techniques (x-ray and NMR) and allow single protein reconstruction in their natural conditions. While the sensitivity of diamond-based magnetometers approaches the single nuclear spin level, the outstanding challenge is to resolve contributions arising from distinct nuclear spins in a dense sample and use the acquired signal to reconstruct their positions. This talk describes a strategy to boost the spatial resolution of NV-based magnetic resonance imaging, by combining the use of a quantum memory intrinsic to the NV system with Hamiltonian engineering by coherent quantum control. The proposed strategy promises to make diamond-based quantum sensors an invaluable technology for bioimaging, as they could achieve the reconstruction of biomolecules local structure without the need to crystallize them, to synthesize large ensembles or to alter their natural environment.

  15. Shell structure at high spin and the influence on nuclear shapes

    SciTech Connect

    Khoo, T.L.; Chowdhury, P.; Ahmad, I.

    1982-01-01

    Nuclear structure at high spin is influenced by a combination of liquid-drop and shell-structure effects. For N < 86 both contribute towards the occurrence along the yrast line of high-spin oblate aligned-particle configurations. Shell effects are mainly responsible for the prolate deformation of nuclei with N > 90. The competition between oblate and prolate driving effects leads to a prolate-to-oblate shape transition in /sup 154/Dy/sub 88/. The role of rotation-aligned configurations in the shape change is discussed.

  16. Shell structure at high spin and the influence on nuclear shapes

    NASA Astrophysics Data System (ADS)

    Khoo, T. L.; Chowdhury, P.; Ahmad, I.; Borggreen, J.; Emling, H.; Frekers, D.; Janssens, R. V. F.; Pakkanen, A.; Chung, Y. H.; Day, P. J.

    Nuclear structure at high spin is influenced by a combination of liquid-drop and shell-structure effects. For N 86 both contribute towards the occurrence along the yrast line of high spin oblate aligned particle configurations. Shell effects are mainly responsible for the prolate deformation of nuclei with N 90. The competition between oblate and prolate driving effects leads to a prolate to oblate shape transition in Dy 154 sub 88. The role of rotation aligned configurations in the shape change is discussed.

  17. Dynamic nuclear polarization and Hanle effect in (In,Ga)As/GaAs quantum dots. Role of nuclear spin fluctuations

    SciTech Connect

    Gerlovin, I. Ya.; Cherbunin, R. V.; Ignatiev, I. V.; Kuznetsova, M. S.; Verbin, S. Yu.; Flisinski, K.; Bayer, M.; Reuter, D.; Wieck, A. D.; Yakovlev, D. R.

    2013-12-04

    The degree of circular polarization of photoluminescence of (In,Ga)As quantum dots as a function of magnetic field applied perpendicular to the optical axis (Hanle effect) is experimentally studied. The measurements have been performed at various regimes of the optical excitation modulation. The analysis of experimental data has been performed in the framework of a vector model of regular nuclear spin polarization and its fluctuations. The analysis allowed us to evaluate the magnitude of nuclear polarization and its dynamics at the experimental conditions used.

  18. High-pressure magic angle spinning nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Hoyt, David W.; Turcu, Romulus V. F.; Sears, Jesse A.; Rosso, Kevin M.; Burton, Sarah D.; Felmy, Andrew R.; Hu, Jian Zhi

    2011-10-01

    A high-pressure magic angle spinning (MAS) NMR capability, consisting of a reusable high-pressure MAS rotor, a high-pressure rotor loading/reaction chamber for in situ sealing and re-opening of the high-pressure MAS rotor, and a MAS probe with a localized RF coil for background signal suppression, is reported. The unusual technical challenges associated with development of a reusable high-pressure MAS rotor are addressed in part by modifying standard ceramics for the rotor sleeve by abrading the internal surface at both ends of the cylinder. In this way, not only is the advantage of ceramic cylinders for withstanding very high-pressure utilized, but also plastic bushings can be glued tightly in place so that other removable plastic sealing mechanisms/components and O-rings can be mounted to create the desired high-pressure seal. Using this strategy, sealed internal pressures exceeding 150 bars have been achieved and sustained under ambient external pressure with minimal loss of pressure for 72 h. As an application example, in situ13C MAS NMR studies of mineral carbonation reaction intermediates and final products of forsterite (Mg 2SiO 4) reacted with supercritical CO 2 and H 2O at 150 bar and 50 °C are reported, with relevance to geological sequestration of carbon dioxide.

  19. High-pressure Magic Angle Spinning Nuclear Magnetic Resonance

    SciTech Connect

    Hoyt, David W.; Turcu, Romulus VF; Sears, Jesse A.; Rosso, Kevin M.; Burton, Sarah D.; Felmy, Andrew R.; Hu, Jian Z.

    2011-10-01

    A high-pressure magic angle spinning (MAS) NMR capability, consisting of a reusable high-pressure MAS rotor, a high-pressure loading/reaction chamber for in situ sealing and re-opening of the high-pressure MAS rotor, and a MAS probe with a localized RF coil for background signal suppression, is reported. The unusual technical challenges associated with development of a reusable high-pressure MAS rotor are addressed in part by modifying standard ceramics for the rotor sleeve to include micro-groves at the internal surface at both ends of the cylinder. In this way, not only is the advantage of ceramic cylinders for withstanding very high-pressure utilized, but also plastic bushings can be glued tightly in place so that other plastic sealing mechanisms/components and O-rings can be mounted to create the desired high-pressure seal. Using this strategy, sealed internal pressures exceeding 150 bars have been achieved and sustained under ambient external pressure with minimal penetration loss of pressure for 72 hours. As an application example, in situ 13C MAS NMR studies of mineral carbonation reaction intermediates and final products of forsterite (Mg2SiO4) reacted with supercritical CO2 and H2O at 150 bar and 50C are reported, with relevance to geological sequestration of carbon dioxide.

  20. Spin-dependent structure functions in nuclear matter and the polarized EMC effect

    SciTech Connect

    I.C. Cloet; W. Bentz; A.W. Thomas

    2005-04-01

    An excellent description of both spin-independent and spin-dependent quark distributions and structure functions has been obtained with a modified Nambu-Jona-Lasinio model, which is free of unphysical thresholds for nucleon decay into quarks--hence incorporating an important aspect of confinement. We utilize this model to investigate nuclear medium modifications to structure functions, and find that we are readily able to reproduce both nuclear matter saturation and the experimental F{sub 2N}{sup A}/F{sub 2N} ratio, that is, the EMC effect. Applying this framework to determine g{sub 1p}{sup A}, we find that the ratio g{sub 1p}{sup A}/g{sub 1p} differs significantly from 1, with the quenching caused by the nuclear medium being about twice that of the spin-independent case. This represents an exciting result, which if confirmed experimentally, will reveal much about the quark structure of nuclear matter.

  1. QUANTUM SIMULATION. Localization-delocalization transition in the dynamics of dipolar-coupled nuclear spins.

    PubMed

    Álvarez, Gonzalo A; Suter, Dieter; Kaiser, Robin

    2015-08-21

    Nonequilibrium dynamics of many-body systems are important in many scientific fields. Here, we report the experimental observation of a phase transition of the quantum coherent dynamics of a three-dimensional many-spin system with dipolar interactions. Using nuclear magnetic resonance (NMR) on a solid-state system of spins at room-temperature, we quench the interaction Hamiltonian to drive the evolution of the system. Depending on the quench strength, we then observe either localized or extended dynamics of the system coherence. We extract the critical exponents for the localized cluster size of correlated spins and diffusion coefficient around the phase transition separating the localized from the delocalized dynamical regime. These results show that NMR techniques are well suited to studying the nonequilibrium dynamics of complex many-body systems. PMID:26293957

  2. Spin-dipole strength functions of 4He with realistic nuclear forces

    NASA Astrophysics Data System (ADS)

    Horiuchi, W.; Suzuki, Y.

    2013-03-01

    Both isoscalar and isovector spin-dipole excitations of 4He are studied using realistic nuclear forces in the complex scaling method. The ground state of 4He and discretized continuum states with Jπ=0-,1-,2- for A=4 nuclei are described in explicitly correlated Gaussians reinforced with global vectors for angular motion. Two- and three-body decay channels are specifically treated to take into account final state interactions. The observed resonance energies and widths of the negative-parity levels are all in fair agreement with those calculated from both the spin-dipole and electric-dipole strength functions as well as the energy eigenvalues of the complex scaled Hamiltonian. Spin-dipole sum rules, both non-energy-weighted and energy-weighted, are discussed in relation to tensor correlations in the ground state of 4He.

  3. Probing the effective nuclear-spin magnetic field in a single quantum dot via full counting statistics

    SciTech Connect

    Xue, Hai-Bin; Nie, Yi-Hang; Chen, Jingzhe; Ren, Wei

    2015-03-15

    We study theoretically the full counting statistics of electron transport through a quantum dot weakly coupled to two ferromagnetic leads, in which an effective nuclear-spin magnetic field originating from the configuration of nuclear spins is considered. We demonstrate that the quantum coherence between the two singly-occupied eigenstates and the spin polarization of two ferromagnetic leads play an important role in the formation of super-Poissonian noise. In particular, the orientation and magnitude of the effective field have a significant influence on the variations of the values of high-order cumulants, and the variations of the skewness and kurtosis values are more sensitive to the orientation and magnitude of the effective field than the shot noise. Thus, the high-order cumulants of transport current can be used to qualitatively extract information on the orientation and magnitude of the effective nuclear-spin magnetic field in a single quantum dot. - Highlights: • The effective nuclear-spin magnetic field gives rise to the off-diagonal elements of the reduced density matrix of single QD. • The off-diagonal elements of reduced density matrix of the QD have a significant impact on the high-order current cumulants. • The high-order current cumulants are sensitive to the orientation and magnitude of the effective nuclear-spin magnetic field. • The FCS can be used to detect the orientation and magnitude of the effective nuclear-spin magnetic field in a single QD.

  4. Periodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics.

    PubMed

    Bryce, David L; Wasylishen, Roderick E; Autschbach, Jochen; Ziegler, Tom

    2002-05-01

    There have been significant advances in the calculation and interpretation of indirect nuclear spin-spin coupling (J) tensors during the past few years; however, much work remains to be done, especially for molecules containing heavy atoms where relativistic effects may play an important role. Many J tensors cannot be explained based solely on a nonrelativistic Fermi-contact mechanism. In the present work, the relativistic zeroth-order regular approximation density-functional (ZORA-DFT) implementation for the calculation of J has been applied to the complete series of homonuclear and heteronuclear diatomic halogen molecules: F(2), Cl(2), Br(2), I(2), At(2), ClF, BrF, IF, ClBr, ClI, and BrI. For all of these compounds, the reduced isotropic coupling constant (K(iso)) is positive and the reduced anisotropic coupling constant (DeltaK) is negative. With the exception of molecular fluorine, the magnitudes of K(iso) and DeltaK are shown to increase linearly with the product of the atomic numbers of the coupled nuclei. ZORA-DFT calculations of J for F(2) and ClF are in excellent agreement with the results obtained from multiconfigurational self-consistent-field calculations. The relative importance of the various coupling mechanisms is approximately constant for all of the compounds, with the paramagnetic spin-orbit term being the dominant contributor to K(iso), at approximately 70-80%. Available experimental stimulated resonant Raman spectroscopy data are exploited to extract the complete J((127)I,(127)I) tensor for iodine in two rotational states. The dependence of K(iso) and DeltaK on bond length and rovibrational state is investigated by using calculated results in combination with available experimental data. In addition to providing new insights into periodic trends for J coupling tensors, this work further demonstrates the utility of the ZORA-DFT method and emphasizes the necessity of spin-orbit relativistic corrections for J calculations involving heavy nuclei. PMID:11971740

  5. All electrical probe of nuclear spin polarization and relaxation by spin phase transition peaks of the filling fraction ? = 2/3 quantum hall effect

    NASA Astrophysics Data System (ADS)

    Fauzi, M. H.; Watanabe, S.; Kumada, N.; Hirayama, Y.

    2012-05-01

    We developed a sensitive spectroscopic tool to probe resistively as low as a few percent of an ensemble of nuclear spin polarizations in a GaAs quantum well. We take advantage of the spinphase-transition (SPT) peak of the filling fraction ? = 2/3 quantum Hall effect at which the electronic systems are energetically degenerate. The non-zero nuclear spin polarization incorporated in the system would be perceived as an effective magnetic field B N that modifies the Zeeman energy exclusively. It would result in a change in the overall shape of the peak including the peak's position, width, and amplitude. The alteration of the shape of the overall peak provide essential information on the microscopic characteristics of nuclear spin polarization and its relation to the domain formations which was not well investigated in the previous reports.

  6. Nuclear-driven electron spin rotations in a coupled silicon quantum dot and single donor system

    NASA Astrophysics Data System (ADS)

    Harvey-Collard, Patrick; Jacobson, Noah Tobias; Rudolph, Martin; Ten Eyck, Gregory A.; Wendt, Joel R.; Pluym, Tammy; Lilly, Michael P.; Pioro-Ladrière, Michel; Carroll, Malcolm S.

    Single donors in silicon are very good qubits. However, a central challenge is to couple them to one another. To achieve this, many proposals rely on using a nearby quantum dot (QD) to mediate an interaction. In this work, we demonstrate the coherent coupling of electron spins between a single 31P donor and an enriched 28Si metal-oxide-semiconductor few-electron QD. We show that the electron-nuclear spin interaction can drive coherent rotations between singlet and triplet electron spin states. Moreover, we are able to tune electrically the exchange interaction between the QD and donor electrons. The combination of single-nucleus-driven rotations and voltage-tunable exchange provides all elements for future all-electrical control of a spin qubit, and requires only a single dot and no additional magnetic field gradients. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. 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.

  7. New Techniques for Determining Spins and Parities of Neutron Resonances and Their Impact on Nuclear Astrophysics

    SciTech Connect

    Koehler, Paul Edward; Harvey, John A; Becvar, F.; Krticka, Milan; Guber, Klaus H

    2011-01-01

    We describe new techniques for determining spins and parities of neutron resonances which have resulted in large improvements over previous methods. These advances have made it possible, for the first time, to obtain reduced-neutron- and total-radiation-width distributions separately for resonances of different spin and parity in odd-A target nuclides. Using these new as well as previous data, we show that neutron distributions sometimes are significantly different from the Porter-Thomas distribution assumed by the nuclear statistical model. Furthermore, we show that the radiation-width distributions often are substantially different than predicted by the nuclear statistical model using standard level densities and photon strength functions. These differences could have significant impact on astrophysical reaction rates calculated using the statistical model.

  8. Discrimination of nuclear spin isomers exploiting the excited state dynamics of a quinodimethane derivative

    SciTech Connect

    Obaid, Rana; Kinzel, Daniel; Oppel, Markus González, Leticia

    2014-10-28

    Despite the concept of nuclear spin isomers (NSIs) exists since the early days of quantum mechanics, only few approaches have been suggested to separate different NSIs. Here, a method is proposed to discriminate different NSIs of a quinodimethane derivative using its electronic excited state dynamics. After electronic excitation by a laser field with femtosecond time duration, a difference in the behavior of several quantum mechanical operators can be observed. A pump-probe experimental approach for separating these different NSIs is then proposed.

  9. Diamond as a Solid State Quantum Computer with a Linear Chain of Nuclear Spins System

    NASA Astrophysics Data System (ADS)

    Lpez, G. V.; Lpez, G. V.

    By removing a $^{12}C$ atom from the tetrahedral configuration of the diamond, replace it by a $^{13}C$ atom, and repeating this in a linear direction, it is possible to have a linear chain of nuclear spins one half and to build a solid state quantum computer. One qubit rotation and controlled-not (CNOT) quantum gates are obtained immediately from this configuration, and CNOT quantum gate is used to determined the design parameters of this quantum computer.

  10. Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals

    NASA Astrophysics Data System (ADS)

    Xiao, Yunlong; Zhang, Yong; Liu, Wenjian

    2014-10-01

    Both kinetically balanced (KB) and kinetically unbalanced (KU) rotational London orbitals (RLO) are proposed to resolve the slow basis set convergence in relativistic calculations of nuclear spin-rotation (NSR) coupling tensors of molecules containing heavy elements [Y. Xiao and W. Liu, J. Chem. Phys. 138, 134104 (2013)]. While they perform rather similarly, the KB-RLO Ansatz is clearly preferred as it ensures the correct nonrelativistic limit even with a finite basis. Moreover, it gives rise to the same "direct relativistic mapping" between nuclear magnetic resonance shielding and NSR coupling tensors as that without using the London orbitals [Y. Xiao, Y. Zhang, and W. Liu, J. Chem. Theory Comput. 10, 600 (2014)].

  11. Quantum cognition: The possibility of processing with nuclear spins in the brain

    NASA Astrophysics Data System (ADS)

    Fisher, Matthew P. A.

    2015-11-01

    The possibility that quantum processing with nuclear spins might be operative in the brain is explored. Phosphorus is identified as the unique biological element with a nuclear spin that can serve as a qubit for such putative quantum processing-a neural qubit-while the phosphate ion is the only possible qubit-transporter. We identify the "Posner molecule", Ca9(PO4)6, as the unique molecule that can protect the neural qubits on very long times and thereby serve as a (working) quantum-memory. A central requirement for quantum-processing is quantum entanglement. It is argued that the enzyme catalyzed chemical reaction which breaks a pyrophosphate ion into two phosphate ions can quantum entangle pairs of qubits. Posner molecules, formed by binding such phosphate pairs with extracellular calcium ions, will inherit the nuclear spin entanglement. A mechanism for transporting Posner molecules into presynaptic neurons during vesicle endocytosis is proposed. Quantum measurements can occur when a pair of Posner molecules chemically bind and subsequently melt, releasing a shower of intra-cellular calcium ions that can trigger further neurotransmitter release and enhance the probability of post-synaptic neuron firing. Multiple entangled Posner molecules, triggering non-local quantum correlations of neuron firing rates, would provide the key mechanism for neural quantum processing. Implications, both in vitro and in vivo, are briefly mentioned.

  12. Sideband Cooling while Preserving Coherences in the Nuclear Spin State in Group-II-like Atoms

    SciTech Connect

    Reichenbach, Iris; Deutsch, Ivan H.

    2007-09-21

    We propose a method for laser cooling group-II-like atoms without changing the quantum state of their nuclear spins, thus preserving coherences that are usually destroyed by optical pumping in the cooling process. As group-II-like atoms have a {sup 1}S{sub 0} closed-shell ground state, nuclear spin and electronic angular momentum are decoupled, allowing for their independent manipulation. The hyperfine interaction that couples these degrees of freedom in excited states can be suppressed through the application of external magnetic fields. Our protocol employs resolved-sideband cooling on the forbidden clock transition, {sup 1}S{sub 0}{yields}{sup 3}P{sub 0}, with quenching via coupling to the rapidly decaying {sup 1}P{sub 1} state, deep in the Paschen-Back regime. This makes it possible to laser cool neutral atomic qubits without destroying the quantum information stored in their nuclear spins, as shown in two examples, {sup 171}Yb and {sup 87}Sr.

  13. Nuclear Magnetic Spin-Noise and Unusual Relaxation of Oxygen-17 in Water

    NASA Astrophysics Data System (ADS)

    Bendet-Taicher, Eli

    Nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) have evolved into widely used techniques, providing diagnostic power in medicine and material sciences due to their high precision and non-invasive nature. Due to the small population differences between spin energy states, a significant sensitivity problem for NMR arises. The low sensitivity of NMR is probably its greatest limitation for applications to biological systems. An alternative probe tuning strategy based on the spin-noise response for application in standard one-dimensional and common high-resolution multidimensional standard biomolecular NMR experiments has shown an increase of up to 50% signal-to-noise (SNR) in one-dimensional NMR experiments and an increase of up to 22% in multi-dimensional ones. The method requires the adjustment of the optimal tuning condition, which may be offset by several hundreds kHz from the conventional tuning settings using the noise response of the water protons as an indicator. This work is described in the first part of the thesis (chapters 2--3). The second part (Chapter 4) of the thesis deals with anomalous oxygen-17 NMR relaxation behavior in water. Oxygen-17 (17O), which has spin of 5/2 and a natural abundance of 0.0373% possesses an electric quadrupole moment. Spin-lattice and spin-spin relaxation occur by the quadrupole interaction, while the J-coupling to 1H spins and exchange are deciding factors. T1 and T2 of 17O in water have been previously measured over a large range of temperatures. The spin-spin relaxation times of 17O as a function of temperature show an anomalous behaviour, expressed by a local maximum at the temperature of maximum density (TMD) of water. It is shown that the same anomalous behaviour shifts to the respective temperatures of maximum density for H2O/D2O solutions with different compositions and salt concentrations. This phenomenon can be correlated to the pH dependency of T2 of 17O in water, and water proton exchange rates at low temperatures that are close to TMD. The investigation of these effects forms the second topic in my thesis. In Chapter 1, some concepts of NMR are introduced as a background to the research work presented. In addition, quadrupolar dynamics of spin-5/2 nuclei is presented to provide the theoretical basis to understand the underlying concepts in Chapter 4. Chapters 2,3 are dedicated to the spin-noise phenomenon and its applications in enhancing SNR, which are based on recent articles, which I authored and co-authored [1, 2]. Chapter 4 is dedicated to research work that centers on the unusual spin-spin relaxation of 17O in water around the TMD. [1] E. Bendet-Taicher, N. Muller, A. Jerschow, Dependence of NMR noise line shapes on tuning, matching, and transmission line properties, Concepts Magn. Reson., 44 (2014) 1--11. [2] M. Nausner, M. Goger, E. Bendet-Taicher, J. Schlagnitweit, A. Jerschow, N. Muller, Signal enhancement in protein NMR using the spin-noise tuning optimum, J Biomol Nmr, 48 (2010) 157--167.

  14. A NEW METHOD FOR EXTRACTING SPIN-DEPENDENT NEUTRON STRUCTURE FUNCTIONS FROM NUCLEAR DATA

    SciTech Connect

    Kahn, Y.F.; Melnitchouk, W.

    2009-01-01

    High-energy electrons are currently the best probes of the internal structure of nucleons (protons and neutrons). By collecting data on electrons scattering off light nuclei, such as deuterium and helium, one can extract structure functions (SFs), which encode information about the quarks that make up the nucleon. Spin-dependent SFs, which depend on the relative polarization of the electron beam and the target nucleus, encode quark spins. Proton SFs can be measured directly from electron-proton scattering, but those of the neutron must be extracted from proton data and deuterium or helium-3 data because free neutron targets do not exist. At present, there is no reliable method for accurately determining spin-dependent neutron SFs in the low-momentum-transfer regime, where nucleon resonances are prominent and the functions are not smooth. The focus of this study was to develop a new method for extracting spin-dependent neutron SFs from nuclear data. An approximate convolution formula for nuclear SFs reduces the problem to an integral equation, for which a recursive solution method was designed. The method was then applied to recent data from proton and deuterium scattering experiments to perform a preliminary extraction of spin-dependent neutron SFs in the resonance region. The extraction method was found to reliably converge for arbitrary test functions, and the validity of the extraction from data was verifi ed using a Bjorken integral, which relates integrals of SFs to a known quantity. This new information on neutron structure could be used to assess quark-hadron duality for the neutron, which requires detailed knowledge of SFs in all kinematic regimes.

  15. Rotor Design for High Pressure Magic Angle Spinning Nuclear Magnetic Resonance

    SciTech Connect

    Turcu, Romulus V.F.; Hoyt, David W.; Rosso, Kevin M.; Sears, Jesse A.; Loring, John S.; Felmy, Andrew R.; Hu, Jian Z.

    2013-01-01

    High pressure magic angle spinning (MAS) nuclear magnetic resonance (NMR) with a sample spinning rate exceeding 2.1 kHz and pressure greater than 165 bar has never been realized. In this work, a new sample cell design is reported, suitable for constructing cells of different sizes. Using a 7.5 mm high pressure MAS rotor as an example, internal pressure as high as 200 bar at a sample spinning rate of 6 kHz is achieved. The new high pressure MAS rotor is re-usable and compatible with most commercial NMR set-ups, exhibiting low 1H and 13C NMR background and offering maximal NMR sensitivity. As an example of its many possible applications, this new capability is applied to determine reaction products associated with the carbonation reaction of a natural mineral, antigorite ((Mg,Fe2+)3Si2O5(OH)4), in contact with liquid water in water-saturated supercritical CO2 (scCO2) at 150 bar and 50 deg C. This mineral is relevant to the deep geologic disposal of CO2, but its iron content results in too many sample spinning sidebands at low spinning rate. Hence, this chemical system is a good case study to demonstrate the utility of the higher sample spinning rates that can be achieved by our new rotor design. We expect this new capability will be useful for exploring solid-state, including interfacial, chemistry at new levels of high-pressure in a wide variety of fields.

  16. Spin-orbit effects on nuclear state preparation at the S -T+ anti-crossing in double quantum dots

    NASA Astrophysics Data System (ADS)

    Rancic, Marko; Burkard, Guido

    2014-03-01

    We explore the interplay of spin-orbit and hyperfine effects on the nuclear preparation schemes in two-electron double quantum dots, e.g. in GaAs. The quantity of utmost interest is the electron spin decoherence time T2* in dependence of the number of sweeps through the electron spin singlet S triplet T+ anti-crossing. Decoherence of the electron spin is caused by the difference field induced by the nuclear spins. We study the case where a singlet S(2 , 0) is initialized, in which both electrons are in the left dot. Subsequently, the system is driven repeatedly through the anti-crossing and back using linear electrical bias sweeps. Our model describes the passage through the anti-crossing with a large number of equally spaced, step-like parameter increments. We develop a numerical method describing the nuclear spins fully quantum mechanically, which allows us to track their dynamics. Both Rashba and Dresselhaus spin-orbit terms do depend on the angle ? between the [ 110 ] crystallographic and the inter-dot axis. Our results show that the suppression of decoherence (and therefore the enhancement of T2*) is inversely proportional to the strength of the spin-orbit interaction, which is tuned by varying the angle ?. We acknowledge the S3Nano Marie Curie ITN for support and funding.

  17. Nuclear Spin Polarization of Phosphorus Donors in Silicon. Direct Evidence from 31P-Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Gumann, Patryk; Ramanathan, Chandrasekhar; Patange, Om; Moussa, Osama; Thewalt, Mike; Riemann, Helge; Abrosimov, Nikolay; Becker, Peter; Pohl, Hans-Joachim; Itoh, Kohei; Cory, David G.

    2014-03-01

    We experimentally demonstrate the optical hyperpolarization and coherent control of 31P, nuclear spins in single crystal silicon via the inductive readout of the nuclear magnetic resonance (NMR) signal of 31P at a concentration of 1.5 x 1015 cc-1. The obtained polarization is sufficient the 31P spin polarization of 1.17 x 1015 in a 10 mm x 10 mm sample, observed in one FID with signal-to-noise ration of 113. The linewidth is 800 Hz. The Hahn echo pulse sequence reveals a 31P T2 time of 0.42 s at 1.6 K, which was extended by the Carr Purcell cycle to 1.2 s at the same temperature. The maximum build-up of the nuclear polarization was achieved within ~577 seconds, at 4.2 K, in 6.7 T, using optical excitations provided by an infra-red laser. This work has been supported by CERC Canada.

  18. A spinning thermometer to monitor microwave heating and glass transitions in dynamic nuclear polarization.

    PubMed

    Miéville, Pascal; Vitzthum, Veronika; Caporini, Marc A; Jannin, Sami; Gerber-Lemaire, Sandrine; Bodenhausen, Geoffrey

    2011-11-01

    As previously demonstrated by Thurber and Tycko, the peak position of (79)Br in potassium bromide (KBr) allows one to determine the temperature of a spinning sample. We propose to adapt the original design by using a compact KBr tablet placed at the bottom of the magic angle spinning rotor, separated from the sample under investigation by a thin disk made of polytetrafluoroethylene (or 'Teflon'®). This design allows spinning the sample up to at least 16 kHz. The KBr tablet can remain in the rotor when changing the sample under investigation. Calibration in the range of 98 < T < 320 K has been carried out in a static rotor by inserting a platinum thermometer. The accuracy is better than ± 0.9 K, even in the presence of microwave irradiation. Irradiation with 5 W microwaves at 263 GHz leads to a small temperature increase of 3.6 ± 1.4 K in either static or spinning samples. The dynamic nuclear polarization enhancement decreases with increasing temperature, in particular when a frozen glassy sample undergoes a glass transition. PMID:22002542

  19. Sensing of single nuclear spins in random thermal motion with proximate nitrogen-vacancy centers

    NASA Astrophysics Data System (ADS)

    Bruderer, M.; Fernández-Acebal, P.; Aurich, R.; Plenio, M. B.

    2016-03-01

    Nitrogen-vacancy (NV) centers in diamond have emerged as valuable tools for sensing and polarizing spins. Motivated by potential applications in chemistry, biology, and medicine, we show that NV-based sensors are capable of detecting single spin targets even if they undergo diffusive motion in an ambient thermal environment. Focusing on experimentally relevant diffusion regimes, we derive an effective model for the NV-target interaction, where parameters entering the model are obtained from numerical simulations of the target motion. The practicality of our approach is demonstrated by analyzing two realistic experimental scenarios: (i) time-resolved sensing of a fluorine nuclear spin bound to an N-heterocyclic carbene-ruthenium (NHC-Ru) catalyst that is immobilized on the diamond surface and (ii) detection of an electron spin label by an NV center in a nanodiamond, both attached to a vibrating chemokine receptor in thermal motion. We find in particular that the detachment of a fluorine target from the NHC-Ru carrier molecule can be monitored with a time resolution of a few seconds.

  20. Dynamic Nuclear Polarization of membrane proteins: covalently bound spin-labels at protein-protein interfaces

    PubMed Central

    Wylie, Benjamin J; Dzikovski, Boris G.; Pawsey, Shane; Caporini, Marc; Rosay, Melanie; Freed, Jack H.; McDermott, Ann E.

    2016-01-01

    We demonstrate that dynamic nuclear polarization (DNP) of membrane proteins in lipid bilayers may be achieved using a novel polarizing agent: pairs of spin labels covalently bound to a protein of interest interacting at an intermolecular interaction surface. For gramicidin A, nitroxide tags attached to the N-terminal intermolecular interface region become proximal only when bimolecular channels forms in the membrane. We obtained signal enhancements of 6-fold for the dimeric protein. The enhancement affect was comparable to that of a doubly tagged sample of gramicidin C, with intramolecular spin pairs. This approach could be a powerful and selective means for signal enhancement in membrane proteins, and for recognizing intermolecular interfaces. PMID:25828256

  1. Nuclear Spin relaxation mediated by Fermi-edge electrons in n-type GaAs

    NASA Astrophysics Data System (ADS)

    Kotur, M.; Dzhioev, R. I.; Kavokin, K. V.; Korenev, V. L.; Namozov, B. R.; Pak, P. E.; Kusrayev, Yu. G.

    2014-03-01

    A method based on the optical orientation technique was developed to measure the nuclear-spin lattice relaxation time T 1 in semiconductors. It was applied to bulk n-type GaAs, where T 1 was measured after switching off the optical excitation in magnetic fields from 400 to 1200 G at low (< 30 K) temperatures. The spin-lattice relaxation of nuclei in the studied sample with n D = 9 × 1016 cm-3 was found to be determined by hyperfine scattering of itinerant electrons (Korringa mechanism) which predicts invariability of T 1 with the change in magnetic field and linear dependence of the relaxation rate on temperature. This result extends the experimentally verified applicability of the Korringa relaxation law in degenerate semiconductors, previously studied in strong magnetic fields (several Tesla), to the moderate field range.

  2. Magic radio-frequency dressing of nuclear spins in high-accuracy optical clocks.

    PubMed

    Zanon-Willette, Thomas; de Clercq, Emeric; Arimondo, Ennio

    2012-11-30

    A Zeeman-insensitive optical clock atomic transition is engineered when nuclear spins are dressed by a nonresonant radio-frequency field. For fermionic species as (87)Sr, (171)Yb, and (199)Hg, particular ratios between the radio-frequency driving amplitude and frequency lead to "magic" magnetic values where a net cancelation of the Zeeman clock shift and a complete reduction of first-order magnetic variations are produced within a relative uncertainty below the 10(-18) level. An Autler-Townes continued fraction describing a semiclassical radio-frequency dressed spin is numerically computed and compared to an analytical quantum description including higher-order magnetic field corrections to the dressed energies. PMID:23368116

  3. Impact of hadronic and nuclear corrections on global analysis of spin-dependent parton distributions

    SciTech Connect

    Jimenez-Delgado, Pedro; Accardi, Alberto; Melnitchouk, Wally

    2014-02-01

    We present the first results of a new global next-to-leading order analysis of spin-dependent parton distribution functions from the most recent world data on inclusive polarized deep-inelastic scattering, focusing in particular on the large-x and low-Q^2 regions. By directly fitting polarization asymmetries we eliminate biases introduced by using polarized structure function data extracted under nonuniform assumptions for the unpolarized structure functions. For analysis of the large-x data we implement nuclear smearing corrections for deuterium and 3He nuclei, and systematically include target mass and higher twist corrections to the g_1 and g_2 structure functions at low Q^2. We also explore the effects of Q^2 and W^2 cuts in the data sets, and the potential impact of future data on the behavior of the spin-dependent parton distributions at large x.

  4. Carbon-13 NMR chemical shifts in columnar liquid crystals.

    PubMed

    Stevensson, Baltzar; Marini, Alberto; Zimmermann, Herbert; Maliniak, Arnold

    2011-06-16

    In this article, we present quantum chemical density functional theory (DFT) calculations of the NMR (13)C chemical shift (CS) tensors in 2,3,6,7,10,11-hexahexylthiotriphenylene (HHTT). The DFT calculations are performed on a smaller model molecule where the hexyl chains were reduced to methyl groups (HMTT). These tensors are compared with our previously reported experimental results carried out under magic-angle spinning (MAS) conditions. The phase diagram of HHTT is K ↔ H ↔ D(hd) ↔ I, where H is a helical phase and D(hd) is a columnar liquid crystal. The motivation for the present study was to explain experimentally observed and puzzling thermal history effects, which resulted in different behavior in the helical phase upon cooling and heating. In particular, the CS tensors for the aromatic carbons measured in the helical phase upon heating from the solid phase were essentially unaffected, while the cooling from the columnar liquid crystal resulted in a significant averaging. We investigate the effect on the CS tensors of (i) conformational transitions, and (ii) relative molecular orientations within the columns for dimer and trimer configurations. Finally a motional wobbling (PIZZA) model for the dynamic averaging of the CS tensor in the helical phase is suggested. PMID:21591717

  5. Finite-temperature calculations for spin-polarized asymmetric nuclear matter with the lowest order constrained variational method

    SciTech Connect

    Bigdeli, M.; Bordbar, G. H.; Poostforush, A.

    2010-09-15

    The lowest order constrained variational technique has been used to investigate some of the thermodynamic properties of spin-polarized hot asymmetric nuclear matter, such as the free energy, symmetry energy, susceptibility, and equation of state. We have shown that the symmetry energy of the nuclear matter is substantially sensitive to the value of spin polarization. Our calculations show that the equation of state of the polarized hot asymmetric nuclear matter is stiffer for higher values of the polarization as well as the isospin asymmetry parameter. Our results for the free energy and susceptibility show that spontaneous ferromagnetic phase transition cannot occur for hot asymmetric matter.

  6. Nuclear spin-lattice relaxation-time reduction in small particles

    NASA Astrophysics Data System (ADS)

    Rabbani, S. R.; Edmonds, D. T.

    1994-09-01

    A method is described of reducing the nuclear spin-lattice relaxation time in a polycrystalline solid without the introduction of any paramagnetic impurities. It relies on the fact that the relaxation times of nuclei on a surface are usually much shorter than those in the bulk due to greater freedom of movement. Simply reducing the particle size by grinding or other methods is shown to be effective in markedly reducing the spin-lattice relaxation time of all the nuclei in the specimen because of the good thermal contact between like nuclei in the interior and surface of small particles. The nuclear quadrupole resonance (NQR) of 14N, 2D, or 23Na was measured for the same specimens with different particle sizes by nuclear quadrupole double resonance to ensure that the chemical structure of the compound did not alter due to the grinding. In all samples studied, except sodium thiosulphate, the NQR spectrum was unaffected by the grinding except that the time necessary to collect the data was reduced. In the case of sodium thiosulphate a marked change in the NQR spectrum was observed despite the fact that no change in chemical composition could be detected. Data is presented which demonstrates the effectiveness of the technique and a simple model of the underlying mechanism is described.

  7. Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory

    SciTech Connect

    Chamorro, E.; Proft, F. de; Geerlings, P.

    2005-08-22

    An extension of Cohen's nuclear Fukui function is presented in the spin-polarized framework of density-functional theory (SP-DFT). The resulting new nuclear Fukui function indices {phi}{sub N{alpha}} and {phi}{sub S{alpha}} are intended to be the natural descriptors for the responses of the nuclei to changes involving charge transfer at constant multiplicity and also the spin polarization at constant number of electrons. These generalized quantities allow us to gain new insights within a perturbative scheme based on DFT. Calculations of the electronic and nuclear SP-DFT quantities are presented within a Kohn-Sham framework of chemical reactivity for a sample of molecules, including H{sub 2}O, H{sub 2}CO, and some simple nitrenes (NX) and phosphinidenes (PX), with X=H, Li, F, Cl, OH, SH, NH{sub 2}, and PH{sub 2}. Results have been interpreted in terms of chemical bonding in the context of Berlin's theorem, which provides a separation of the molecular space into binding and antibinding regions.

  8. Nuclear spin optical rotation and Faraday effect in gaseous and liquid water.

    PubMed

    Pennanen, Teemu S; Ikäläinen, Suvi; Lantto, Perttu; Vaara, Juha

    2012-05-14

    Nuclear spin optical rotation (NSOR) of linearly polarized light, due to the nuclear spins through the Faraday effect, provides a novel probe of molecular structure and could pave the way to optical detection of nuclear magnetization. We determine computationally the effects of the liquid medium on NSOR and the Verdet constant of Faraday rotation (arising from an external magnetic field) in water, using the recently developed theory applied on a first-principles molecular dynamics trajectory. The gas-to-liquid shifts of the relevant antisymmetric polarizability and, hence, NSOR magnitude are found to be -14% and -29% for (1)H and (17)O nuclei, respectively. On the other hand, medium effects both enhance the local electric field in water and, via bulk magnetization, the local magnetic field. Together these two effects partially cancel the solvation influence on the single-molecular property. We find a good agreement for the hydrogen NSOR with a recent pioneering experiment on H(2)O(l). PMID:22583295

  9. Resonance-inclined optical nuclear spin polarization of liquids in diamond structures

    NASA Astrophysics Data System (ADS)

    Chen, Q.; Schwarz, I.; Jelezko, F.; Retzker, A.; Plenio, M. B.

    2016-02-01

    Dynamic nuclear polarization (DNP) of molecules in a solution at room temperature has the potential to revolutionize nuclear magnetic resonance spectroscopy and imaging. The prevalent methods for achieving DNP in solutions are typically most effective in the regime of small interaction correlation times between the electron and nuclear spins, limiting the size of accessible molecules. To solve this limitation, we design a mechanism for DNP in the liquid phase that is applicable for large interaction correlation times. Importantly, while this mechanism makes use of a resonance condition similar to solid-state DNP, the polarization transfer is robust to a relatively large detuning from the resonance due to molecular motion. We combine this scheme with optically polarized nitrogen-vacancy (NV) center spins in nanodiamonds to design a setup that employs optical pumping and is therefore not limited by room temperature electron thermal polarization. We illustrate numerically the effectiveness of the model in a flow cell containing nanodiamonds immobilized in a hydrogel, polarizing flowing water molecules 4700-fold above thermal polarization in a magnetic field of 0.35 T, in volumes detectable by current NMR scanners.

  10. Comparison of different methods for calculating the paramagnetic relaxation enhancement of nuclear spins as a function of the magnetic field

    NASA Astrophysics Data System (ADS)

    Belorizky, Elie; Fries, Pascal H.; Helm, Lothar; Kowalewski, Jozef; Kruk, Danuta; Sharp, Robert R.; Westlund, Per-Olof

    2008-02-01

    The enhancement of the spin-lattice relaxation rate for nuclear spins in a ligand bound to a paramagnetic metal ion [known as the paramagnetic relaxation enhancement (PRE)] arises primarily through the dipole-dipole (DD) interaction between the nuclear spins and the electron spins. In solution, the DD interaction is modulated mostly by reorientation of the nuclear spin-electron spin axis and by electron spin relaxation. Calculations of the PRE are in general complicated, mainly because the electron spin interacts so strongly with the other degrees of freedom that its relaxation cannot be described by second-order perturbation theory or the Redfield theory. Three approaches to resolve this problem exist in the literature: The so-called slow-motion theory, originating from Swedish groups [Benetis et al., Mol. Phys. 48, 329 (1983); Kowalewski et al., Adv. Inorg. Chem. 57, (2005); Larsson et al., J. Chem. Phys. 101, 1116 (1994); T. Nilsson et al., J. Magn. Reson. 154, 269 (2002)] and two different methods based on simulations of the dynamics of electron spin in time domain, developed in Grenoble [Fries and Belorizky, J. Chem. Phys. 126, 204503 (2007); Rast et al., ibid. 115, 7554 (2001)] and Ann Arbor [Abernathy and Sharp, J. Chem. Phys. 106, 9032 (1997); Schaefle and Sharp, ibid. 121, 5387 (2004); Schaefle and Sharp, J. Magn. Reson. 176, 160 (2005)], respectively. In this paper, we report a numerical comparison of the three methods for a large variety of parameter sets, meant to correspond to large and small complexes of gadolinium(III) and of nickel(II). It is found that the agreement between the Swedish and the Grenoble approaches is very good for practically all parameter sets, while the predictions of the Ann Arbor model are similar in a number of the calculations but deviate significantly in others, reflecting in part differences in the treatment of electron spin relaxation. The origins of the discrepancies are discussed briefly.

  11. Optical measurement of the effect of electric fields on the nuclear spin coherence of rare-earth ions in solids.

    PubMed

    Macfarlane, R M; Arcangeli, A; Ferrier, A; Goldner, Ph

    2014-10-10

    We show that the coherence properties of the nuclear spin states of rare-earth ions in solids can be manipulated by small applied electric fields. This was done by measuring the Stark effect on the nuclear quadrupole transitions of (151)Eu in Y(2)SiO(5) (YSO) using a combination of Raman heterodyne optical detection and Stark modulated quadrupole echoes to achieve high sensitivity. The measured Stark coefficients were 0.42 and 1.0 Hz cm/V for the two quadrupole transitions at 34.54 and 46.20 MHz, respectively. The long decoherence time of the nuclear spin states (25 ms) allowed us to make the measurements in very low electric fields of ∼ 10 V/cm, which produced 100% modulation of the nuclear spin echo, and to measure Stark shifts of ∼ 1 Hz or 20 ppm of the inhomogeneous linewidth. PMID:25375743

  12. Vanishing electron g factor and long-lived nuclear spin polarization in weakly strained nanohole-filled GaAs/AlGaAs quantum dots

    NASA Astrophysics Data System (ADS)

    Ulhaq, A.; Duan, Q.; Zallo, E.; Ding, F.; Schmidt, O. G.; Tartakovskii, A. I.; Skolnick, M. S.; Chekhovich, E. A.

    2016-04-01

    GaAs/AlGaAs quantum dots grown by in situ droplet etching and nanohole in-filling offer a combination of strong charge confinement, optical efficiency, and high spatial symmetry advantageous for polarization entanglement and spin-photon interface. Here, we study experimentally electron and nuclear spin properties of such dots. We find nearly vanishing electron g factors (ge<0.05 ), providing a potential route for electrically driven spin control schemes. Optical manipulation of the nuclear spin environment is demonstrated with nuclear spin polarization up to 65 % achieved. Nuclear magnetic resonance spectroscopy reveals two distinct types of quantum dots: with tensile and with compressive strain along the growth axis. In both types of dots, the magnitude of strain ɛb<0.02 % is nearly three orders of magnitude smaller than in self-assembled dots: On the one hand, this provides a route for eliminating a major source of electron spin decoherence arising from nuclear quadrupolar interactions, and on the other hand such strain is sufficient to suppress nuclear spin diffusion leading to a stable nuclear spin bath with nuclear spin lifetimes exceeding 500 s. The spin properties revealed in this work make this new type of quantum dot an attractive alternative to self-assembled dots for the applications in quantum information technologies.

  13. Level density inputs in nuclear reaction codes and the role of the spin cutoff parameter

    DOE PAGESBeta

    Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Burger, A.; Gorgen, A.; Guttormsen, M.; Larsen, A. C.; Massey, T. N.; Siem, S.

    2014-09-03

    Here, the proton spectrum from the 57Fe(α,p) reaction has been measured and analyzed with the Hauser-Feshbach model of nuclear reactions. Different input level density models have been tested. It was found that the best description is achieved with either Fermi-gas or constant temperature model functions obtained by fitting them to neutron resonance spacing and to discrete levels and using the spin cutoff parameter with much weaker excitation energy dependence than it is predicted by the Fermi-gas model.

  14. Interlayer transport of nuclear spin polarization in ν = 2/3 quantum Hall states

    SciTech Connect

    Tsuda, S.; Nguyen, M. H.; Terasawa, D.; Fukuda, A.; Zheng, Y. D.; Arai, T.; Sawada, A.

    2013-12-04

    We investigated the interlayer diffusion of nuclear spin polarization (NSP) by using the phase transition point of quantum Hall states at a Landau level filling factor of ν ν 2/3 in a double quantum well sample. When the NSP is current-pumped in one layer, the magnetoresistance in the other layer is enhanced after a delay of 150 s and the raising speed of this layer is lower than that of the pumped layer. The delay and lower value of the raising speed are explained by the diffusion of NSP.

  15. Nuclear-spin relaxation of ²º⁷Pb in ferroelectric powders

    SciTech Connect

    Bouchard, Louis S.; Sushkov, Alexander O.; Budker, Dmitry; Ford, Joe; Lipton, Andrew S.

    2008-02-05

    The ²º⁷Pb nuclear system (nuclear spin I = 1/2; magnetic Moment μ ≈0.58 μN; isotopic abundance ≈ 22%) in ferroelectric solids has been proposed for a search for a Schiff moment associated with simultaneous violation of parity (P) and time-reversal invariance (T) in fundamental interactions [1] (see also a discussion of the sensitivity of such search in Ref. [2]). The idea is that, due to the Schiff moment, a ferroelectric sample would acquire a P,T-odd magnetic polarization along the direction of its electric polarization. In conclusion, we have presented the first experimental study of relaxation properties of ²º⁷Pb in PT and PZT below room temperature. We find that above T≈ 50 K, longitudinal relaxation rate follows the T² dependence characteristic of the two-phonon Raman process. On the other hand, as the temperature is decreased below T≈ 50 K, the longitudinal relaxation rates drop slower than ∝T2 (as opposed to ∝T7 expected for the Raman process), and the relaxation is probably due to a direct process associated with paramagnetic impurities and nuclear-spin diffusion. While the longitudinal relaxation times T₁ vary between several seconds and over an hour in the temperature range between 290 and 10 K, the transverse relaxation time T₂ is found to be ≈1.5 ms for all temperatures and all powder samples studied. D: we never discuss the origin of T₂ relaxation. Maybe we should. 1.5 ms is only a bit shorter from what would be expected from nuclear spin-spin interactions. Any comments? At some point Sasha asked Oleg to calculate T₂ exactly for PT and PZT, but I forgot what was the result. If such calculation exists, it would be great to compare with the expt. result. The obtained results provide an important input in the design of the experiments to search for P,T-violating effects in solid ferroelectrics

  16. Instrumentation for solid-state dynamic nuclear polarization with magic angle spinning NMR

    NASA Astrophysics Data System (ADS)

    Rosay, Melanie; Blank, Monica; Engelke, Frank

    2016-03-01

    Advances in dynamic nuclear polarization (DNP) instrumentation and methodology have been key factors in the recent growth of solid-state DNP NMR applications. We review the current state of the art of solid-state DNP NMR instrumentation primarily based on available commercial platforms. We start with a general system overview, including options for microwave sources and DNP NMR probes, and then focus on specific developments for DNP at 100 K with magic angle spinning (MAS). Gyrotron microwave sources, passive components to transmit microwaves, the DNP MAS probe, a cooling device for low-temperature MAS, and sample preparation procedures including radicals for DNP are considered.

  17. Instrumentation for solid-state dynamic nuclear polarization with magic angle spinning NMR.

    PubMed

    Rosay, Melanie; Blank, Monica; Engelke, Frank

    2016-03-01

    Advances in dynamic nuclear polarization (DNP) instrumentation and methodology have been key factors in the recent growth of solid-state DNP NMR applications. We review the current state of the art of solid-state DNP NMR instrumentation primarily based on available commercial platforms. We start with a general system overview, including options for microwave sources and DNP NMR probes, and then focus on specific developments for DNP at 100K with magic angle spinning (MAS). Gyrotron microwave sources, passive components to transmit microwaves, the DNP MAS probe, a cooling device for low-temperature MAS, and sample preparation procedures including radicals for DNP are considered. PMID:26920834

  18. Electron-mediated nuclear-spin interactions between distant nitrogen-vacancy centers.

    PubMed

    Bermudez, A; Jelezko, F; Plenio, M B; Retzker, A

    2011-10-01

    We propose a scheme enabling controlled quantum coherent interactions between separated nitrogen-vacancy centers in diamond in the presence of strong magnetic fluctuations. The proposed scheme couples nuclear qubits employing the magnetic dipole-dipole interaction between the electron spins and, crucially, benefits from the suppression of the effect of environmental magnetic field fluctuations thanks to a strong microwave driving. This scheme provides a basic building block for a full-scale quantum-information processor or quantum simulator based on solid-state technology. PMID:22107276

  19. Electron-Mediated Nuclear-Spin Interactions between Distant Nitrogen-Vacancy Centers

    NASA Astrophysics Data System (ADS)

    Bermudez, A.; Jelezko, F.; Plenio, M. B.; Retzker, A.

    2011-10-01

    We propose a scheme enabling controlled quantum coherent interactions between separated nitrogen-vacancy centers in diamond in the presence of strong magnetic fluctuations. The proposed scheme couples nuclear qubits employing the magnetic dipole-dipole interaction between the electron spins and, crucially, benefits from the suppression of the effect of environmental magnetic field fluctuations thanks to a strong microwave driving. This scheme provides a basic building block for a full-scale quantum-information processor or quantum simulator based on solid-state technology.

  20. 2H-decoupling-accelerated 1H spin diffusion in dynamic nuclear polarization with photoexcited triplet electrons

    NASA Astrophysics Data System (ADS)

    Negoro, M.; Nakayama, K.; Tateishi, K.; Kagawa, A.; Takeda, K.; Kitagawa, M.

    2010-10-01

    In dynamic nuclear polarization (DNP) experiments applied to organic solids for creating nonequilibrium, high H1 spin polarization, an efficient buildup of H1 polarization is attained by partially deuterating the material of interest with an appropriate H1 concentration. In such a dilute H1 spin system, it is shown that the H1 spin diffusion rate and thereby the buildup efficiency of H1 polarization can further be enhanced by continually applying radiofrequency irradiation for deuterium decoupling during the DNP process. As experimentally confirmed in this work, the electron spin polarization of the photoexcited triplet state is mainly transferred only to those H1 spins, which are in the vicinity of the electron spins, and H1 spin diffusion transports the localized H1 polarization over the whole sample volume. The H1 spin diffusion coefficients are estimated from DNP repetition interval dependence of the initial buildup rate of H1 polarization, and the result indicates that the spin diffusion coefficient is enhanced by a factor of 2 compared to that without H2 decoupling.

  1. Effect of spin-orbit nuclear charge density corrections due to the anomalous magnetic moment on halonuclei

    SciTech Connect

    Ong, A.; Berengut, J. C.; Flambaum, V. V.

    2010-07-15

    In this paper we consider the contribution of the anomalous magnetic moments of protons and neutrons to the nuclear charge density. We show that the spin-orbit contribution to the mean-square charge radius, which has been neglected in recent nuclear calculations, can be important in light halonuclei. We estimate the size of the effect in helium, lithium, and beryllium nuclei. It is found that the spin-orbit contribution represents a approx2% correction to the charge density at the center of the {sup 7}Be nucleus. We derive a simple expression for the correction to the mean-square charge radius due to the spin-orbit term and find that in light halonuclei it may be larger than the Darwin-Foldy term and comparable to finite size corrections. A comparison of experimental and theoretical mean-square radii including the spin-orbit contribution is presented.

  2. SIMPRE1.2: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence.

    PubMed

    Cardona-Serra, Salvador; Escalera-Moreno, Luis; Baldoví, José J; Gaita-Ariño, Alejandro; Clemente-Juan, Juan M; Coronado, Eugenio

    2016-05-15

    SIMPRE is a fortran77 code which uses an effective electrostatic model of point charges to predict the magnetic behavior of rare-earth-based mononuclear complexes. In this article, we present SIMPRE1.2, which now takes into account two further phenomena. First, SIMPRE now considers the hyperfine and quadrupolar interactions within the rare-earth ion, resulting in a more complete and realistic set of energy levels and wave functions. Second, and to widen SIMPRE's predictive capabilities regarding potential molecular spin qubits, it now includes a routine that calculates an upper-bound estimate of the decoherence time considering only the dipolar coupling between the electron spin and the surrounding nuclear spin bath. Additionally, SIMPRE now allows the user to introduce the crystal field parameters manually. Thus, we are able to demonstrate the new features using as examples (i) a Gd-based mononuclear complex known for its properties both as a single ion magnet and as a coherent qubit and (ii) an Er-based mononuclear complex. © 2016 Wiley Periodicals, Inc. PMID:26833799

  3. Frequency-stepped acquisition in nuclear magnetic resonance spectroscopy under magic angle spinning

    NASA Astrophysics Data System (ADS)

    Pell, Andrew J.; Clément, Raphaële J.; Grey, Clare P.; Emsley, Lyndon; Pintacuda, Guido

    2013-03-01

    The nuclear magnetic resonance of paramagnetic solids is usually characterized by the presence of large chemical shifts and shift anisotropies due to hyperfine interactions. Frequently the resulting spectra cover a frequency range of several megahertz, which is greater than the bandwidth of commercially available radio-frequency (RF) probes, making it impossible to acquire the whole spectrum in a single experiment. In these cases it common to record a series of spectra, in which the probe is tuned to a different frequency for each, and then sum the results to give the "true" spectrum. While this method is very widely used on static samples, the application of frequency stepping under magic-angle spinning (MAS) is less common, owing to the increased complexity of the spin dynamics when describing the interplay of the RF irradiation with the mechanical rotation of the shift tensor. In this paper, we present a theoretical description, based on the jolting frame formalism of Caravatti et al. [J. Magn. Reson. 55, 88 (1983), 10.1016/0022-2364(83)90279-2], for describing the spin dynamics of a powder sample under MAS when subjected to a selective pulse of low RF-field amplitude. The formalism is used to describe the frequency stepping method under MAS, and under what circumstances the true spectrum is reproduced. We also present an experimental validation of the methodology under ultra-fast MAS with the paramagnetic materials LiMnPO4 and TbCsDPA.

  4. Analytical theory of the nuclear-spin-induced optical rotation in liquids

    NASA Astrophysics Data System (ADS)

    Yao, Guo-hua; He, Ming; Chen, Dong-ming; He, Tian-jing; Liu, Fan-chen

    2011-08-01

    Based on the thought on the antisymmetric polarizability induced by nuclear magnetic moments and theory of the Faraday effect, an analytical theoretical expression is derived for the nuclear-spin-induced optical rotation (NSOR) of diamagnetic saturated molecules in a circular cylinder. That consists of two parts, ϕ and ϕ, induced by the intramolecular and intermolecular hyperfine interaction, respectively. By using them and the Verdet constants, NSOR for 1H in water, hexane, cyclohexane and methyl-alcohol in liquid and H 2 gas have been calculated. The calculated NSOR for water agrees with the experiment and for three hydrocarbons predicts the same order of magnitude as water. For the samples studied except H 2 gas, ϕ and ϕ are comparable in magnitude.

  5. Quantum-state tomography of a single nuclear spin qubit of an optically manipulated ytterbium atom

    SciTech Connect

    Noguchi, Atsushi; Kozuma, Mikio; Eto, Yujiro; Ueda, Masahito

    2011-09-15

    A single Yb atom is loaded into a high-finesse optical cavity with a moving lattice, and its nuclear spin state is manipulated using a nuclear magnetic resonance technique. A highly reliable quantum state control with fidelity and purity greater than 0.98 and 0.96, respectively, is confirmed by the full quantum state tomography; a projective measurement with high speed (500 {mu}s) and high efficiency (0.98) is accomplished using the cavity QED technique. Because a hyperfine coupling is induced only when the projective measurement is operational, the long coherence times (T{sub 1}=0.49 s and T{sub 2}=0.10 s) are maintained.

  6. Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals

    SciTech Connect

    Xiao, Yunlong; Zhang, Yong; Liu, Wenjian

    2014-10-28

    Both kinetically balanced (KB) and kinetically unbalanced (KU) rotational London orbitals (RLO) are proposed to resolve the slow basis set convergence in relativistic calculations of nuclear spin-rotation (NSR) coupling tensors of molecules containing heavy elements [Y. Xiao and W. Liu, J. Chem. Phys. 138, 134104 (2013)]. While they perform rather similarly, the KB-RLO Ansatz is clearly preferred as it ensures the correct nonrelativistic limit even with a finite basis. Moreover, it gives rise to the same “direct relativistic mapping” between nuclear magnetic resonance shielding and NSR coupling tensors as that without using the London orbitals [Y. Xiao, Y. Zhang, and W. Liu, J. Chem. Theory Comput. 10, 600 (2014)].

  7. Theoretical grounds of relativistic methods for calculation of spin–spin coupling constants in nuclear magnetic resonance spectra

    NASA Astrophysics Data System (ADS)

    Rusakova, I. L.; Rusakov, Yu Yu; Krivdin, L. B.

    2016-04-01

    The theoretical grounds of the modern relativistic methods for quantum chemical calculation of spin–spin coupling constants in nuclear magnetic resonance spectra are considered. Examples and prospects of application of relativistic calculations of these constants in the structural studies of organic and heteroorganic compounds are discussed. Practical recommendations on relativistic calculations of spin–spin coupling constants using the available software are given. The bibliography includes 622 references.

  8. Radiative Lifetime for Nuclear Spin Conversion of Water-Ion H_2O^+

    NASA Astrophysics Data System (ADS)

    Tanaka, Keiichi; Harada, Kensuke; Oka, Takeshi

    2013-06-01

    Nuclear spin conversion interaction of the water ion, H_2O^+, has been studied to derive the spontaneous emission lifetime between the ortho- and para-levels. The H_2O^+ ion is a radical with ^2 B _1 electronic ground state and the off-diagonal electron spin-nuclear spin interaction term, T_{ab} (S_aΔ I_b + S_bΔ I_a), connects para and ortho levels, because Δ {I} = {I}_1 - {I}_2 has nonvanishing matrix elements between I = 0 and 1. The T_{ab} coupling constant, derived by an ab initio calculation in MRD-CI/Bk level to be 72 MHz, is larger than that of H_2O by 4 orders of magnitude, makes the ortho to para conversion of H_2O^+ faster than that of H_2O by 8 orders of magnitude and possibly competitive with other astrophysical processes. Last year we reported ortho and para coupling channels below 900 cm^{-1} caused by accidental near degeneracy of rotational levels. For example, hyperfine components of the 4_{2,2}(o) and 3_{3,0}(p) levels mix each other by 1.2 x 10^{-3} due to the near degeneracy (Δ E = 0.417 cm^{-1}), but the lower lying 1_{0,1}(p) and 1_{1,1}(o) levels mix only by 8.9 x 10^{-5} because of their large separation (Δ E = 16.27 cm^{-1}). In the present study, we solved the radiative rate equations including all the rotational levels below 900 cm^{-1} to give the o-p conversion lifetime to be 0.451, 3.27, 398 and 910 years for the equilibrium o/p ratio of 3.00, 3.00, 4.52, and 406 when the radiation temperature T_r is 100, 60, 20 and 5 K. These results qualitatively help to understand the observed high o/p ratio of 4.8 ± 0.5 (corresponding to the nuclear spin temperature of 21 K) toward Sgr B2, but they are too slow to compete with the reaction by collision unless the number of density of H_2 in the region is very low (n˜1 cm^{-3}) or the radiative temperature is very high (T_r > 50K). K. Tanaka, K. Harada, and T. Oka, the 67th OSU Symposium MG06, 2012. P. Schilke, et al., A&A 521, L11 (2010). K. Tanaka, K. Harada, and T. Oka, J. Phys. Chem. A, in press.

  9. A high-performance Fortran code to calculate spin- and parity-dependent nuclear level densities

    NASA Astrophysics Data System (ADS)

    Sen'kov, R. A.; Horoi, M.; Zelevinsky, V. G.

    2013-01-01

    A high-performance Fortran code is developed to calculate the spin- and parity-dependent shell model nuclear level densities. The algorithm is based on the extension of methods of statistical spectroscopy and implies exact calculation of the first and second Hamiltonian moments for different configurations at fixed spin and parity. The proton-neutron formalism is used. We have applied the method for calculating the level densities for a set of nuclei in the sd-, pf-, and pf+g- model spaces. Examples of the calculations for 28Si (in the sd-model space) and 64Ge (in the pf+g-model space) are presented. To illustrate the power of the method we estimate the ground state energy of 64Ge in the larger model space pf+g, which is not accessible to direct shell model diagonalization due to the prohibitively large dimension, by comparing with the nuclear level densities at low excitation energy calculated in the smaller model space pf. Program summaryProgram title: MM Catalogue identifier: AENM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 193181 No. of bytes in distributed program, including test data, etc.: 1298585 Distribution format: tar.gz Programming language: Fortran 90, MPI. Computer: Any architecture with a Fortran 90 compiler and MPI. Operating system: Linux. RAM: Proportional to the system size, in our examples, up to 75Mb Classification: 17.15. External routines: MPICH2 (http://www.mcs.anl.gov/research/projects/mpich2/) Nature of problem: Calculating of the spin- and parity-dependent nuclear level density. Solution method: The algorithm implies exact calculation of the first and second Hamiltonian moments for different configurations at fixed spin and parity. The code is parallelized using the Message Passing Interface and a master-slaves dynamical load-balancing approach. Restrictions: The program uses two-body interaction in a restricted single-level basis. For example, GXPF1A in the pf-valence space. Running time: Depends on the system size and the number of processors used (from 1 min to several hours).

  10. Prediction of nuclear spin based on the behavior of α-particle preformation probability

    NASA Astrophysics Data System (ADS)

    Ismail, M.; Adel, A.

    2013-11-01

    A realistic density-dependent nucleon-nucleon (NN) interaction with a finite-range exchange part which produces the nuclear matter saturation curve and the energy dependence of the nucleon-nucleus optical model potential is used to calculate the microscopic α-nucleus potential in the well-established double-folding model. The main effect of antisymmetrization under exchange of nucleons between the α and daughter nuclei has been included in the folding model through the finite-range exchange part of the NN interaction. The α-decay half-lives have been determined using a microscopic potential within the semiclassical Wentzel-Kramers-Brillouin approximation in combination with the Bohr-Sommerfeld quantization condition. We systematically studied the preformation probability, Sα, for ten even-even and odd mass heavy nuclei from Po to No isotopes. We found that Sα has a regular behavior with N if the α particle emitted from adjacent isotopes comes from the same energy levels or from a group of levels, assuming that the order of levels in this group is not changed. Sudden increase in Sα is found when protons and neutrons holes exist below the Fermi levels. Based on the similarity in the behavior of Sα with the neutron number for two adjacent nuclei, we try to determine the unknown or doubted nuclear spins and parities or at least correlate spins of adjacent nuclei.

  11. Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

    SciTech Connect

    Křístková, Anežka; Malkin, Vladimir G.; Komorovsky, Stanislav; Repisky, Michal; Malkina, Olga L.

    2015-03-21

    In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.

  12. Pseudo-spin-gap and slow spin fluctuation in La2-xSrxCuO4 (x=0.13 and 0.18) via 63Cu and 139La nuclear quadrupole resonance

    NASA Astrophysics Data System (ADS)

    Itoh, Y.; Machi, T.; Koshizuka, N.; Murakami, M.; Yamagata, H.; Matsumura, M.

    2004-05-01

    We analyzed nonexponential 63Cu nuclear spin-lattice relaxation curves for 63Cu-enriched high-Tc superconductors: La2-xSrxCuO4 with x=0.13 (slightly underdoped) and 0.18 (slightly overdoped), and studied the applicability of an impurity-induced nuclear spin-lattice relaxation theory. We found a remnant of pseudo-spin-gap effect on the host 63Cu nuclear spin-lattice relaxation time and slow inhomogeneous spin fluctuation via the impurity-induced relaxation time. The effect of slow spin dynamics was also observed in 139La nuclear spin-lattice relaxation. The inhomogeneous electron-spin fluctuation, which is associated with randomly distributed staggered moments on the CuO2 plane, smears the pseudo-spin-gap. The fact that the optimal Tc˜38 K is smaller than Tc˜96 K of HgBa2CuO4+δ can be attributed to the depairing effect due to the slow spin fluctuation.

  13. Nuclear Magnetic Resonance Studies of Topological Insulators and Materials with a Large Spin-Orbit Coupling

    NASA Astrophysics Data System (ADS)

    Nisson, David Mark

    Nuclear magnetic resonance (NMR) studies were performed on large single crystals of the topological insulator materials Bi2Se 3 and Bi2Te2Se, as well as the doped topological superconductor candidate CuxBi2Se3. Samples were grown using the facilities of the Department of Physics at the University of California, Davis. Bi2Se3 crystals were grown under different conditions to control the intrinsic concentration of carrier electrons, which arises from an inherent tendency for Se vacancies to form during growth. The electrical properties, including carrier concentration of each sample, were then characterized by electrical transport measurements. Frequency swept 209Bi spectra for these samples reveal a relatively weak electric field gradient producing a splitting of about 160 kHz, and a shift that depends on the carrier concentration. The correlation between shift and intrinsic carrier concentration determines the hyperfine coupling strength between the Bi nuclei and the bulk carrier electrons. The spin-lattice relaxation rate T1--1 was also measured as a function of temperature. It is mostly temperature-independent, indicating that in samples of Bi2Se3 grown by the Bridgman method, relaxation may occur by spin diffusion to impurities rather than by previously reported mechanisms. Nuclear magnetic resonance measurements were also performed on single crystals of Bi2Se3 as a function of the angle between the field and the c-axis of the crystal lattice. These frequency-swept measurements revealed anomalous behavior that deviated significantly from what would be expected of the angular dependence of the resonance spectrum. Powder samples reveal spectra that differ still from the expectations from the single-crystal data. These phenomena are explained in part by the fact that the nutation time tpi/2) depends on the angle as a result of overlap between the central and satellite transitions, but may in addition be the result of screening of the radiofrequency field by the topological surface states. Numerical predictions of NMR frequency-swept spectra and nutation curves in Bi2Se3 were performed using the software packages SIMPSON and SPINEVOLUTION. These programs helped to explain partially the results of the angular dependence in terms of the nutation curves. Predictions were also made using the software Mathematica 9 of the effects that localized electrons would have on NMR spectra as a function of temperature when large spin-orbit couplings are present, such as those found in compounds of heavy elements like Bi2Se3, or heavy fermion materials. It is found that the orbital and spin contributions to the hyperfine coupling with spin-orbit coupling present cannot be discerned from the shift K and electronic spin susceptibility chi simply as the slope and intercept of the line. This dissertation is an example of the need to understand the interactions between nuclei and the special electronic states of materials in which significant spin-orbit interactions occur.

  14. Energy-Level Related Nuclear-Spin Effects and Super-Hyperfine Spectral Patterns: how Molecules do Self-Nmr

    NASA Astrophysics Data System (ADS)

    Harter, William; Mitchell, Justin

    2009-06-01

    At several points in his defining works on molecular spectroscopy, Herzberg notes that ``because nuclear moments ldots are so very slight ldots transitions between species ldots are very strictly forbiddenldots '' Herzberg's most recent statement of such selection rules pertained to spherical top spin-species. It has since been shown that spherical top species (as well as those of lower symmetry molecules) converge exponentially with momentum quanta J and K to degenerate level clusters wherein even ``very slight'' nuclear fields and moments cause pervasive resonance and total spin species mixing. Ultra-high resolution spectra of Borde, et .al and Pfister et .al shows how SF_6 and SiF_4 Fluorine nuclear spin levels rearrange from total-spin multiplets to NMR-like patterns as their superfine structure converges. Similar super-hyperfine effects are anticipated for lower symmetry molecules exhibiting converging superfine level-clusters. Examples include PH_3 molecules and asymmetric tops. Following this we consider models that treat nuclear spins as coupled rotors undergoing generalized Hund-case transitions from spin-lab-momentum coupling to various spin-rotor correlations. G. A. Herzberg, Electronic Spectra of Polyatomic Molecules, (Von Norstrand Rheinhold 1966) p. 246. W G. Harter and C. W Patterson, Phys. Rev. A 19, 2277 (1979) W. G. Harter, Phys. Rev. A 24, 192 (1981). Ch. J. Borde, J. Borde, Ch. Breant, Ch. Chardonnet, A. Van Lerberghe, and Ch. Salomon, in Laser Spectroscopy VII, T. W Hensch and Y. R. Shen, eds. (Springer-Verlag, Berlin, 1985). O. Pfister, F. Guernet, G. Charton, Ch. Chardonnet, F. Herlemont, and J. Legrand, J. Opt. Soc. Am. B 10, 1521 (1993). O. Pfister, Ch. Chardonnet, and Ch. J. Bordè, Phys. Rev. Lett. 76, 4516 (1996) S. N. Yurchenko, W. Thiel, S. Patchkovskii, and P. Jensen, Phys. Chem. Chem. Phys.7, 573 (2005)

  15. Korringa-Like Nuclear Spin-Lattice Relaxation in a 2DES at ν= 1/2

    NASA Astrophysics Data System (ADS)

    Tracy, L. A.; Pfeiffer, L. N.

    2005-03-01

    Via a resistively-detected NMR technique, the nuclear spin lattice relaxation time T1 of ^71Ga at low temperatures has been measured in a GaAs/AlGaAs heterostructure containing two weakly-coupled 2D electron systems (2DES), each at Landau level filling ν= 1/2. Incomplete electronic spin polarization, which has been reported previously [1,2] for low density 2DESs at ν= 1/2, should facilitate hyperfine- coupled nuclear spin relaxation owing to the presence of both electron spin states at the Fermi level. Within composite fermion theory, a Korringa law temperature dependence: T1T = constant, is expected for temperatures T<1 K. Our measurements made at temperatures in the range 35 mK nuclear spin relaxation mechanisms in this system.[1] I. V. Kukushkin, K. v. Klitzing, and K. Eberl. Phys. Rev. Lett. 82, 3665 (1999); A. E. Dementyev, et al., Phys. Rev. Lett. 83, 5074 (1999); S. Melinte, et al., Phys. Rev. Lett. 84, 354 (2000).[2] I.B. Spielman, L.A. Tracy, J.P. Eisenstein, L.N. Pfeiffer, K.W. West, condmat/0410092.This work was supported by the DOE, NSF, and NDSEG.

  16. Ortho-para mixing hyperfine interaction in the H2O+ ion and nuclear spin equilibration.

    PubMed

    Tanaka, Keiichi; Harada, Kensuke; Oka, Takeshi

    2013-10-01

    The ortho to para conversion of water ion, H2O(+), due to the interaction between the magnetic moments of the unpaired electron and protons has been theoretically studied to calculate the spontaneous emission lifetime between the ortho- and para-levels. The electron spin-nuclear spin interaction term, Tab(SaΔIb + SbΔIa) mixes ortho (I = 1) and para (I = 0) levels to cause the "forbidden" ortho to para |ΔI| = 1 transition. The mixing term with Tab = 72.0 MHz is 4 orders of magnitude higher for H2O(+) than for its neutral counterpart H2O where the magnetic field interacting with proton spins is by molecular rotation rather than the free electron. The resultant 10(8) increase of ortho to para conversion rate possibly makes the effect of conversion in H2O(+) measurable in laboratories and possibly explains the anomalous ortho to para ratio recently reported by Herschel heterodyne instrument for the far-infrared (HIFI) observation. Results of our calculations show that the ortho ↔ para mixings involving near-degenerate ortho and para levels are high (∼10(-3)), but they tend to occur at high energy levels, ∼300 K. Because of the rapid spontaneous emission, such high levels are not populated in diffuse clouds unless the radiative temperature of the environment is very high. The low-lying 101 (para) and 111 (ortho) levels of H2O(+) are mixed by ∼10(-4) making the spontaneous emission lifetime for the para 101 → ortho 000 transition 520 years and 5200 years depending on the F value of the hyperfine structure. Thus the ortho ↔ para conversion due to the unpaired electron is not likely to seriously affect thermalization of interstellar H2O(+) unless either the radiative temperature is very high or number density of the cloud is very low. PMID:23530629

  17. Solid state nuclear magnetic resonance with magic-angle spinning and dynamic nuclear polarization below 25 K

    NASA Astrophysics Data System (ADS)

    Thurber, Kent R.; Potapov, Alexey; Yau, Wai-Ming; Tycko, Robert

    2013-01-01

    We describe an apparatus for solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS) at 20-25 K and 9.4 Tesla. The MAS NMR probe uses helium to cool the sample space and nitrogen gas for MAS drive and bearings, as described earlier [1], but also includes a corrugated waveguide for transmission of microwaves from below the probe to the sample. With a 30 mW circularly polarized microwave source at 264 GHz, MAS at 6.8 kHz, and 21 K sample temperature, greater than 25-fold enhancements of cross-polarized 13C NMR signals are observed in spectra of frozen glycerol/water solutions containing the triradical dopant DOTOPA-TEMPO when microwaves are applied. As demonstrations, we present DNP-enhanced one-dimensional and two-dimensional 13C MAS NMR spectra of frozen solutions of uniformly 13C-labeled L-alanine and melittin, a 26-residue helical peptide that we have synthesized with four uniformly 13C-labeled amino acids.

  18. Solid state nuclear magnetic resonance with magic-angle spinning and dynamic nuclear polarization below 25 K

    PubMed Central

    Thurber, Kent R.; Potapov, Alexey; Yau, Wai-Ming; Tycko, Robert

    2012-01-01

    We describe an apparatus for solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS) at 20–25 K and 9.4 Tesla. The MAS NMR probe uses helium to cool the sample space and nitrogen gas for MAS drive and bearings, as described earlier (Thurber et al., J. Magn. Reson. 2008) [1], but also includes a corrugated waveguide for transmission of microwaves from below the probe to the sample. With a 30 mW circularly polarized microwave source at 264 GHz, MAS at 6.8 kHz, and 21 K sample temperature, greater than 25-fold enhancements of cross-polarized 13C NMR signals are observed in spectra of frozen glycerol/water solutions containing the triradical dopant DOTOPA-TEMPO when microwaves are applied. As demonstrations, we present DNP-enhanced one-dimensional and two-dimensional 13C MAS NMR spectra of frozen solutions of uniformly 13C-labeled L-alanine and melittin, a 26-residue helical peptide that we have synthesized with four uniformly 13C-labeled amino acids. PMID:23238592

  19. Solid state nuclear magnetic resonance with magic-angle spinning and dynamic nuclear polarization below 25 K.

    PubMed

    Thurber, Kent R; Potapov, Alexey; Yau, Wai-Ming; Tycko, Robert

    2013-01-01

    We describe an apparatus for solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS) at 20-25 K and 9.4 Tesla. The MAS NMR probe uses helium to cool the sample space and nitrogen gas for MAS drive and bearings, as described earlier, but also includes a corrugated waveguide for transmission of microwaves from below the probe to the sample. With a 30 mW circularly polarized microwave source at 264 GHz, MAS at 6.8 kHz, and 21 K sample temperature, greater than 25-fold enhancements of cross-polarized (13)C NMR signals are observed in spectra of frozen glycerol/water solutions containing the triradical dopant DOTOPA-TEMPO when microwaves are applied. As demonstrations, we present DNP-enhanced one-dimensional and two-dimensional (13)C MAS NMR spectra of frozen solutions of uniformly (13)C-labeled l-alanine and melittin, a 26-residue helical peptide that we have synthesized with four uniformly (13)C-labeled amino acids. PMID:23238592

  20. The observation of abnormal signals in laser flash photolysis: a type of probable synchronized nuclear spin signals.

    PubMed

    Li, Wen; Liu, Xin Hou; Tung, Chen Ho; Hao, Zheng Ping

    2006-10-01

    In laser flash photolysis (LFP) work, noise-like signals were observed together with transient absorption decay spectra in time domain. Analyzed results show that it is a valuable resonance spectrum of excited state molecules, in which four molecular cases are given here. We proposed that this kind signal might originate from nuclear or nuclear and electron spin resonance features in the excited molecules based on radio wave frequency spectrum levels and the significant interaction with static magnetic field. PMID:16503189

  1. Spin-dipole nuclear matrix elements for double beta decays and astro-neutrinos

    NASA Astrophysics Data System (ADS)

    Ejiri, H.; Soukouti, N.; Suhonen, J.

    2014-02-01

    Spin-dipole (SD) nuclear matrix elements (NMEs) M±(SD2) for unique first forbidden β± 2-→0+ ground-state-to-ground-state transitions are studied by using effective microscopic two-nucleon interactions in realistic single-particle model spaces. The observed values of the NMEs Mexp±(SD2) are compared with the values of the single-quasiparticle NMEs Mqp±(SD2) without nucleon spin-isospin (στ) correlation and the QRPA NMEs MQRPA±(SD2) with the στ correlation. The observed SD matrix elements are found to be reduced by the factor k≈0.2 with respect to Mqp±(SD2) and by the factor kNM≈0.5 with respect to MQRPA±(SD2). We then infer that the SD NME is reduced considerably partly by the nucleon στ correlations and partly by other non-nucleonic and nucleonic correlations which are not explicitly included in the QRPA. Impact of the found reduction factors on the magnitudes of the NMEs involved in neutrino-less double beta decays and astro-neutrino interactions are discussed.

  2. Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei.

    PubMed

    Aucar, Ignacio A; Gómez, Sergio S; Ruiz de Azúa, Martín C; Giribet, Claudia G

    2012-05-28

    A theoretical study of the relation between the relativistic formulation of the nuclear magnetic shielding and spin-rotation tensors is presented. To this end a theoretical expression of the relativistic spin-rotation tensor is formulated, considering a molecular Hamiltonian of relativistic electrons and non-relativistic nuclei. Molecular rotation effects are introduced considering the terms of the Born-Oppenheimer decomposition, which couple the electrons and nuclei dynamics. The loss of the simple relation linking both spectral parameters in the non-relativistic formulation is further analyzed carrying out a perturbative expansion of relativistic effects by means of the linear response within the elimination of the small component approach. It is concluded that relativistic effects on the spin-rotation tensor are less important than those of the nuclear magnetic shielding tensor. PMID:22667552

  3. Quantum memory enhanced nuclear magnetic resonance of nanometer-scale samples with a single spin in diamond

    NASA Astrophysics Data System (ADS)

    Aslam, Nabeel; Pfender, Matthias; Zaiser, Sebastian; Favaro de Oliveira, Felipe; Momenzadeh, S. Ali; Denisenko, Andrej; Isoya, Junichi; Neumann, Philipp; Wrachtrup, Joerg

    Recently nuclear magnetic resonance (NMR) of nanoscale samples at ambient conditions has been achieved with nitrogen-vacancy (NV) centers in diamond. So far the spectral resolution in the NV NMR experiments was limited by the sensor's coherence time, which in turn prohibited revealing the chemical composition and dynamics of the system under investigation. By entangling the NV electron spin sensor with a long-lived memory spin qubit we increase the spectral resolution of NMR measurement sequences for the detection of external nuclear spins. Applying the latter sensor-memory-couple it is particularly easy to track diffusion processes, to identify the molecules under study and to deduce the actual NV center depth inside the diamond. We performed nanoscale NMR on several liquid and solid samples exhibiting unique NMR response. Our method paves the way for nanoscale identification of molecule and protein structures and dynamics of conformational changes.

  4. Nuclear spin-lattice relaxation of 205TI in TIMo 6Se 8

    NASA Astrophysics Data System (ADS)

    Nishihara, H.; Ohtani, T.; Sano, Y.; Nakamura, Y.

    1991-12-01

    Temperature dependence of the nuclear spin-lattice relaxation rate of 205TI has been studied in a superconducting Chevrel compound TIMo 6Se 8. The rate follows the Korringa relation in the normal state with (T 1T) -1=3.4×10 2 (sK) -1. It follows a power law with T 1-1=2.64×10 -3T 6.9 in the superconducting state. An enhancement of the relaxation rate just below T c was not observed. These suggest that TIMo 6Se 8 is a new example of gapless superconductors. The relaxation behaviors in this Chevrel compound, which has low T c but has high H C2 is discussed in comparison with those in high-Tc oxides.

  5. Metabolomic studies of patient material by high-resolution magic angle spinning nuclear magnetic resonance spectroscopy.

    PubMed

    Keun, Hector

    2014-01-01

    Magic angle spinning nuclear magnetic resonance (MAS-NMR) spectroscopy offers a convenient means for the rapid determination of metabolic profiles from intact malignant tissues with high resolution. The implementation of MAS-NMR spectroscopy requires minimal sample processing, hence being compatible with complementary histological or biochemical analyses. The metabolites routinely detected in (1)H MAS-NMR spectra can simultaneously inform on many of the metabolic alterations that characterize malignant cells, including altered choline metabolism and the so-called Warburg effect. Clinical MAS-NMR profiles have been attributed with diagnostic or prognostic value, correlating to disease subtype, tumor stage/grade, response to chemotherapy, and patient survival. Herein, the scientific rationale behind MAS-NMR and its utility for translational cancer research and patient stratification is summarized. Moreover, a basic protocol for the analysis of tumor samples by MAS-NMR spectroscopy is detailed. PMID:24924139

  6. Features of influence of dc magnetic field pulses on a nuclear spin echo in magnets

    NASA Astrophysics Data System (ADS)

    Mamniashvili, G. I.; Gegechkori, T. O.; Akhalkatsi, A. M.; Gavasheli, C. A.

    2012-06-01

    Signal intensities of a two-pulse nuclear spin echo as a function of parameters of dc magnetic field pulses are measured in the series of materials: Li0.5Fe2.5-xZnxO4 (x < 0.25) (enriched in 57Fe isotope to 96.8%), NiMnSb, Co2MnSi, La1-хСахMnO3 (x = 0.2; 0.25) and polycrystalline Co. Two types of dependences of these signals on a supplying time of such pulses with respect to the times of the exciting RF pulses are found. The mechanisms of influence of a domain structure and a dynamic frequency shift on the observed features of the investigated signals are discussed.

  7. Nonlinear radiation damping of nuclear spin waves and magnetoelastic waves in antiferromagnets

    NASA Astrophysics Data System (ADS)

    Andrienko, Alexander V.; Safonov, Vladimir L.

    2016-03-01

    Parallel pumping of nuclear spin waves in antiferromagnetic CsMnF3 at liquid helium temperatures and magnetoelastic waves in antiferromagnetic FeBO3 at liquid nitrogen temperature in a helical resonator was studied. It was found that the absorbed microwave power is approximately equal to the irradiated power from the sample and that the main restriction mechanism of absorption in both cases is defined by the nonlinear radiation damping predicted about two decades ago. Nonlinear radiation damping is sure to be a common feature of the parallel pumping technique for all normal magnetic excitations and it must be taken into account for interpretation of nonlinear phenomena in parametrically excited magnetic systems.

  8. Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode

    NASA Astrophysics Data System (ADS)

    Yachmenev, Andrey; Yurchenko, Sergei N.; Paidarová, Ivana; Jensen, Per; Thiel, Walter; Sauer, Stephan P. A.

    2010-03-01

    Analytic internal-coordinate representations are reported for two accurate ab initio spin-spin coupling surfaces of the ammonia molecule, J1 (N15,H) and J2(H,H). Calculations were carried out at the level of the second-order polarization propagator approximation involving coupled-cluster singles and doubles amplitudes (CCSD) and using a large specialized basis set, for a total of 841 different geometries corresponding to 2523 distinct points on the J1 (N15,H) and J2(H,H) surfaces. The results were fitted to power series expansions truncated after the fourth-order terms. While the one-bond nitrogen-hydrogen coupling depends more on the internuclear distance, the geminal hydrogen-hydrogen coupling exhibits a pronounced dependence on the bond angle. The spin-spin parameters are first vibrationally averaged, using vibrational wave functions obtained variationally from the TROVE computer program with a CCSD(T) based potential energy surface, for ammonia and its various deuterated isotopologues. The vibrationally averaged quantities are then thermally averaged to give values of the couplings at absolute temperatures of 300 and 600 K. We find that the nuclear-motion corrections are rather small. The computed one-bond couplings and their minute isotope effects are in excellent agreement with the experimental values.

  9. Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl.

    PubMed

    Provasi, Patricio F; Sauer, Stephan P A

    2010-08-01

    The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to the scheme previously described by Provasi et al. [J. Chem. Phys. 115, 1324 (2001)]. First, the completely uncontracted correlation consistent aug-cc-pVTZ basis sets were extended with four tight s and three tight d functions. Second, the s and p basis functions were contracted with the molecular orbital coefficients of self-consistent-field calculations performed with the uncontracted basis sets on the simplest hydrides of each atom. As a first illustration, we have calculated the one-bond indirect spin-spin coupling constants in BH(4)(-), BF, AlH, AlF, SiH(4), SiF(4), PH(3), PF(3), H(2)S, SF(6), HCl, and ClF at the level of density functional theory using the Becke three parameter Lee-Yang-Parr and the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes. PMID:20707533

  10. Nuclear spin imaging with hyperpolarized nuclei created by brute force method

    NASA Astrophysics Data System (ADS)

    Tanaka, Masayoshi; Kunimatsu, Takayuki; Fujiwara, Mamoru; Kohri, Hideki; Ohta, Takeshi; Utsuro, Masahiko; Yosoi, Masaru; Ono, Satoshi; Fukuda, Kohji; Takamatsu, Kunihiko; Ueda, Kunihiro; Didelez, Jean-P.; Prossati, Giorgio; de Waard, Arlette

    2011-05-01

    We have been developing a polarized HD target for particle physics at the SPring-8 under the leadership of the RCNP, Osaka University for the past 5 years. Nuclear polarizaton is created by means of the brute force method which uses a high magnetic field (~17 T) and a low temperature (~ 10 mK). As one of the promising applications of the brute force method to life sciences we started a new project, "NSI" (Nuclear Spin Imaging), where hyperpolarized nuclei are used for the MRI (Magnetic Resonance Imaging). The candidate nuclei with spin ½hslash are 3He, 13C, 15N, 19F, 29Si, and 31P, which are important elements for the composition of the biomolecules. Since the NMR signals from these isotopes are enhanced by orders of magnitudes, the spacial resolution in the imaging would be much more improved compared to the practical MRI used so far. Another advantage of hyperpolarized MRI is that the MRI is basically free from the radiation, while the problems of radiation exposure caused by the X-ray CT or PET (Positron Emission Tomography) cannot be neglected. In fact, the risk of cancer for Japanese due to the radiation exposure through these diagnoses is exceptionally high among the advanced countries. As the first step of the NSI project, we are developing a system to produce hyperpolarized 3He gas for the diagnosis of serious lung diseases, for example, COPD (Chronic Obstructive Pulmonary Disease). The system employs the same 3He/4He dilution refrigerator and superconducting solenoidal coil as those used for the polarized HD target with some modification allowing the 3He Pomeranchuk cooling and the following rapid melting of the polarized solid 3He to avoid the depolarization. In this report, the present and future steps of our project will be outlined with some latest experimental results.

  11. Optically addressable nuclear spins in a solid with a six-hour coherence time

    NASA Astrophysics Data System (ADS)

    Zhong, Manjin; Hedges, Morgan P.; Ahlefeldt, Rose L.; Bartholomew, John G.; Beavan, Sarah E.; Wittig, Sven M.; Longdell, Jevon J.; Sellars, Matthew J.

    2015-01-01

    Space-like separation of entangled quantum states is a central concept in fundamental investigations of quantum mechanics and in quantum communication applications. Optical approaches are ubiquitous in the distribution of entanglement because entangled photons are easy to generate and transmit. However, extending this direct distribution beyond a range of a few hundred kilometres to a worldwide network is prohibited by losses associated with scattering, diffraction and absorption during transmission. A proposal to overcome this range limitation is the quantum repeater protocol, which involves the distribution of entangled pairs of optical modes among many quantum memories stationed along the transmission channel. To be effective, the memories must store the quantum information encoded on the optical modes for times that are long compared to the direct optical transmission time of the channel. Here we measure a decoherence rate of 8 × 10-5 per second over 100 milliseconds, which is the time required for light transmission on a global scale. The measurements were performed on a ground-state hyperfine transition of europium ion dopants in yttrium orthosilicate (151Eu3+:Y2SiO5) using optically detected nuclear magnetic resonance techniques. The observed decoherence rate is at least an order of magnitude lower than that of any other system suitable for an optical quantum memory. Furthermore, by employing dynamic decoupling, a coherence time of 370 +/- 60 minutes was achieved at 2 kelvin. It has been almost universally assumed that light is the best long-distance carrier for quantum information. However, the coherence time observed here is long enough that nuclear spins travelling at 9 kilometres per hour in a crystal would have a lower decoherence with distance than light in an optical fibre. This enables some very early approaches to entanglement distribution to be revisited, in particular those in which the spins are transported rather than the light.

  12. Fully Relativistic Calculations of Faraday and Nuclear Spin-Induced Optical Rotation in Xenon.

    PubMed

    Ikäläinen, Suvi; Lantto, Perttu; Vaara, Juha

    2012-01-10

    Nuclear spin-induced optical rotation (NSOR) arising from the Faraday effect may constitute an advantageous novel method for the detection of nuclear magnetization. We present first-principles nonrelativistic and relativistic, two- and four-component, basis-set limit calculations of this phenomenon for xenon. It is observed that only by utilization of relativistic methods may one qualitatively reproduce experimental liquid-state NSOR data. Relativistic effects lower the results by 50% as compared to nonrelativistic values. Indeed, relativistic Hartree-Fock calculations at the four-component or exact two-component (X2C) level account for the discrepancy between experimental results and earlier nonrelativistic theory. The nuclear magnetic shielding constant of traditional nuclear magnetic resonance as well as the Verdet constant parametrizing optical rotation due to an external magnetic field were also calculated. A comparison between results obtained using Hartree-Fock and density-functional theory methods at relativistic and nonrelativistic levels, as well as coupled cluster methods at the nonrelativistic level, was carried out. Completeness-optimized basis sets were employed throughout, for the first time in fully relativistic calculations. Full relativity decreases the Verdet constant by 4%. X2C theory decreases the absolute value of NSOR by 10-20% as compared to the four-component data, while for Verdet constants, the results are only slightly smaller than the fully relativistic values. For both properties, two-component calculations decrease the computational time by roughly 90%. Density-functional methods yield substantially larger values of NSOR than the Hartree-Fock theory or experiments. Intermolecular interactions are found to decrease NSOR and, hence, compensate for the electron correlation effect. PMID:26592871

  13. Fractionated Mercury Isotopes in Fish: The Effects of Nuclear Mass, Spin, and Volume

    NASA Astrophysics Data System (ADS)

    Das, R.; Odom, A. L.

    2007-12-01

    Mercury is long known as a common environmental contaminant. In methylated form it is even more toxic and the methylation process is facilitated by microbial activities. Methyl mercury easily crosses cell membrane and accumulates in soft tissues of fishes and finally biomagnifies with increasing trophic levels. Natural variations in the isotopic composition of mercury have been reported and such variations have emphasized mass dependent fractionations, while theory and laboratory experiments indicate that mass-independent isotopic fractionation (MIF) effects are likely to be found as well. This study focuses on the MIF of mercury isotopes in the soft tissues of fishes. Samples include both fresh water and marine fish, from different continents and oceans. Approximately 1 gm of fish soft tissue was dissolved in 5 ml of conc. aqua regia for 24 hrs and filtered through a ¬¬¬100 μm filter paper and diluted with DI water. Hg is measured as a gaseous phase generated by reduction of the sample with SnCl2 in a continuous- flow cold-vapor generator connected to a Thermo-Finnigan Neptune MC-ICPMS. To minimize instrumental fractionation isotope ratios were measured by sample standard bracketing and reported as δ‰ relative to NIST SRM 3133 Hg standard where δAHg = [(A Hg/202Hg)sample/(A Hg/202Hg)NIST313] -1 ×1000‰. In this study we have measured the isotope ratios 198Hg/202Hg, 199Hg/202Hg, 200Hg/202Hg, 201Hg/202Hg and 204Hg/202Hg. In all the fish samples δ198Hg, δ200Hg, δ202Hg, δ204Hg define a mass- dependent fractionation sequence, where as the δ199Hg and δ201Hg depart from the mass- dependent fractionation line and indicate an excess of the odd-N isotopes. The magnitude of the deviation (ΔAHg where A=199 or 201) as obtained by difference between the measured δ199Hg and δ201Hg of the samples and the value obtained by linear scaling defined by the even-N isotopes ranges from approximately 0.2 ‰ to 3‰. The ratios of Δ199Hg /Δ201Hg range from 0.8 to 1.3, and thus more than one mass-independent isotope effect is inferred. MIF of mercury can be caused by the nuclear volume effect. Schauble, 2007 has calculated nuclear volume fractionation scaling factors for a number of common mercury chemical species in equilibrium with Hg° vapor. From his calculations the nuclear field shift effect is larger in Δ199Hg than in Δ201Hg by approximately a factor of two. The predominant mercury chemical species in fish is methylmercury cysteine. From the experimental studies of Buchachenko and others (2004) on the reaction of methylmercury chloride with creatine kinase it seems reasonable to predicted that the thiol functional groups of cysteine gets enriched in 199Hg and 201Hg. Here the magnetic isotope effect (MIE) produces a kinetic partial separation of isotopes with non-zero nuclear spin quantum numbers from the even-N isotopes. The ratio of enrichment of Δ201Hg /Δ199Hg is predicted from theory to be 1.11, which is the ratio of the magnetic moments of 199Hg and 201Hg. Because mercury possesses two odd-N isotopes, it is possible to detect and evaluate the effects of two distinct, mass-independent isotope fractionating processes. From the data obtained on fish samples, we can deconvolute the contributions of the isotope effects of nuclear mass, spin and volume. For these samples the role of spin or the magnetic isotope effect is the most dominant.

  14. Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals.

    PubMed

    Provasi, Patricio F; Sauer, Stephan P A

    2009-05-28

    We recently showed, by analyzing contributions from localized molecular orbitals, that the anomalous deuterium isotope effect in the one-bond indirect nuclear spin-spin coupling constant of methane, also called the unexpected differential sensitivity, can be explained by the transfer of s-orbital character from the stretched bond to the other unchanged bonds [ChemPhysChem, 2008, 9, 1259]. We now extend this analysis of isotope effects to the molecules BH(4)(-), NH(4)(+), SiH(4), H(2)O and NH(3) in order to test our conclusions on a wider rage of XH(4) compounds and to investigate whether the lone-pair orbitals are really responsible for the absence of a similar effect in water and ammonia as proposed earlier [J. Chem. Phys., 2000, 113, 3121]. PMID:19440628

  15. Interaction between vine pesticides and bovine serum albumin studied by nuclear spin relaxation data.

    PubMed

    Martini, Silvia; Bonechi, Claudia; Rossi, Claudio

    2010-10-13

    Pesticides are chemicals usually used in agriculture to prevent possible diseases to crops, such as grapes, caused by parasites. Even if most of the pesticides are degraded during the wine process, residual levels remain in the final product. The most commonly used pesticides in vine belong to several classes of chemical compounds; among them, triazoles and anilinopyrimidines have been commercially used since the 1970s and 1990s, respectively. In this work, we investigated the interaction between three of the most used fungicides belonging to the chemical classes mentioned above (myclobutanil, triadimenol, and pyrimethanil) and bovine serum albumin (BSA) by nuclear spin relaxation analysis. We found that all of the pesticides were able to form a complex with BSA; nevertheless, there were strong differences in their affinity toward the plasma protein. The nuclear magnetic resonance approach used on the basis of the analysis of selective relaxation rate enhancements of pesticide protons in the presence of BSA allowed for the calculation of the affinity indexes and the equilibrium constants of the three systems. Myclobutanil showed the highest affinity toward BSA, whereas triadimenol gave the weakest interaction with the protein. The differences in the capacity of the three pesticides to bind to albumin highlighted the existence of different binding strengths on the protein. These results indicate that myclobutanil and triadimenol, despite their structure similarity, may have very different residence times in the plasma and rates of clearance. PMID:20857906

  16. Field-induced spin reorientation in [Fe/Cr ] n multilayers studied by nuclear resonance reflectivity

    NASA Astrophysics Data System (ADS)

    Andreeva, M.; Gupta, A.; Sharma, G.; Kamali, S.; Okada, K.; Yoda, Y.

    2015-10-01

    We present depth-resolved nuclear resonance reflectivity studies of the magnetization evolution in [57Fe(3nm ) /Cr (1.2 nm ) ] 10 multilayer under applied external field. The measurements have been performed at the station BL09XU of SPring-8 at different values of the external field (0-1500 Oe). We apply the joint fit of the delayed reflectivity curves and the time spectra of the nuclear resonance reflectivity measured at different grazing angles for enhancement of the depth resolution and reliability of results. We show that the azimuth angle, which is used in all papers devoted to the magnetization profile determination, has a more complicated physical sense due to the partially coherent averaging of the scattering amplitudes from magnetic lateral domains. We describe how to select the true azimuth angle from the determined "effective azimuth angle." Finally we obtain the noncollinear twisted magnetization depth profiles where the spin-flop state appears sequentially in different 57Fe layers at increasing applied field.

  17. Floquet-Magnus expansion for general N-coupled spins systems in magic-angle spinning nuclear magnetic resonance spectra

    NASA Astrophysics Data System (ADS)

    Mananga, Eugene Stephane; Charpentier, Thibault

    2015-04-01

    In this paper we present a theoretical perturbative approach for describing the NMR spectrum of strongly dipolar-coupled spin systems under fast magic-angle spinning. Our treatment is based on two approaches: the Floquet approach and the Floquet-Magnus expansion. The Floquet approach is well known in the NMR community as a perturbative approach to get analytical approximations. Numerical procedures are based on step-by-step numerical integration of the corresponding differential equations. The Floquet-Magnus expansion is a perturbative approach of the Floquet theory. Furthermore, we address the " γ -encoding" effect using the Floquet-Magnus expansion approach. We show that the average over " γ " angle can be performed for any Hamiltonian with γ symmetry.

  18. High-fidelity gate operations with the coupled nuclear and electron spins of a nitrogen-vacancy center in diamond

    NASA Astrophysics Data System (ADS)

    Everitt, Mark S.; Devitt, Simon; Munro, W. J.; Nemoto, Kae

    2014-05-01

    In this article we investigate the dynamics of a single negatively charged nitrogen-vacancy center (NV-) coupled to the spin of the nucleus of a 15-nitrogen atom and show that high-speed, high-fidelity gate operations are possible without the need for complicated composite pulse sequences. These operations include both the electron and nuclear spin rotations, as well as an entangling gate between them. These are the primitive gates one will need within a quantum node of a distributed communication network.

  19. Carbon-13 in black sea waters and implications for the origin of hydrogen sulfide.

    PubMed

    Deuser, W G

    1970-06-26

    A combination of measurements of carbon-13 and the hydrogen sulfide content in Black Sea waters with available data on the total carbon dioxide in these waters indicates that the contribution of organic sulfur to the hydrogen sulfide lies between 3 and 5 percent and increases with depth. Likely causes for the increase are increasing productivity or upward movement of the anoxic zone during the facts last 2000 year. PMID:17759339

  20. Microwave field distribution in a magic angle spinning dynamic nuclear polarization NMR probe

    NASA Astrophysics Data System (ADS)

    Nanni, Emilio A.; Barnes, Alexander B.; Matsuki, Yoh; Woskov, Paul P.; Corzilius, Björn; Griffin, Robert G.; Temkin, Richard J.

    2011-05-01

    We present a calculation of the microwave field distribution in a magic angle spinning (MAS) probe utilized in dynamic nuclear polarization (DNP) experiments. The microwave magnetic field (B 1 S) profile was obtained from simulations performed with the High Frequency Structure Simulator (HFSS) software suite, using a model that includes the launching antenna, the outer Kel-F stator housing coated with Ag, the RF coil, and the 4 mm diameter sapphire rotor containing the sample. The predicted average B 1 S field is 13 μT/W 1/2, where S denotes the electron spin. For a routinely achievable input power of 5 W the corresponding value is γSB 1 S = 0.84 MHz. The calculations provide insights into the coupling of the microwave power to the sample, including reflections from the RF coil and diffraction of the power transmitted through the coil. The variation of enhancement with rotor wall thickness was also successfully simulated. A second, simplified calculation was performed using a single pass model based on Gaussian beam propagation and Fresnel diffraction. This model provided additional physical insight and was in good agreement with the full HFSS simulation. These calculations indicate approaches to increasing the coupling of the microwave power to the sample, including the use of a converging lens and fine adjustment of the spacing of the windings of the RF coil. The present results should prove useful in optimizing the coupling of microwave power to the sample in future DNP experiments. Finally, the results of the simulation were used to predict the cross effect DNP enhancement ( ɛ) vs. ω1 S/(2 π) for a sample of 13C-urea dissolved in a 60:40 glycerol/water mixture containing the polarizing agent TOTAPOL; very good agreement was obtained between theory and experiment.

  1. Dynamic-angle spinning and double rotation of quadrupolar nuclei

    SciTech Connect

    Mueller, K.T. California Univ., Berkeley, CA . Dept. of Chemistry)

    1991-07-01

    Nuclear magnetic resonance (NMR) spectroscopy of quadrupolar nuclei is complicated by the coupling of the electric quadrupole moment of the nucleus to local variations in the electric field. The quadrupolar interaction is a useful source of information about local molecular structure in solids, but it tends to broaden resonance lines causing crowding and overlap in NMR spectra. Magic- angle spinning, which is routinely used to produce high resolution spectra of spin-{1/2} nuclei like carbon-13 and silicon-29, is incapable of fully narrowing resonances from quadrupolar nuclei when anisotropic second-order quadrupolar interactions are present. Two new sample-spinning techniques are introduced here that completely average the second-order quadrupolar coupling. Narrow resonance lines are obtained and individual resonances from distinct nuclear sites are identified. In dynamic-angle spinning (DAS) a rotor containing a powdered sample is reoriented between discrete angles with respect to high magnetic field. Evolution under anisotropic interactions at the different angles cancels, leaving only the isotropic evolution of the spin system. In the second technique, double rotation (DOR), a small rotor spins within a larger rotor so that the sample traces out a complicated trajectory in space. The relative orientation of the rotors and the orientation of the larger rotor within the magnetic field are selected to average both first- and second-order anisotropic broadening. The theory of quadrupolar interactions, coherent averaging theory, and motional narrowing by sample reorientation are reviewed with emphasis on the chemical shift anisotropy and second-order quadrupolar interactions experienced by half-odd integer spin quadrupolar nuclei. The DAS and DOR techniques are introduced and illustrated with application to common quadrupolar systems such as sodium-23 and oxygen-17 nuclei in solids.

  2. Studies of phospholipid hydration by high-resolution magic-angle spinning nuclear magnetic resonance.

    PubMed Central

    Zhou, Z; Sayer, B G; Hughes, D W; Stark, R E; Epand, R M

    1999-01-01

    A sample preparation method using spherical glass ampoules has been used to achieve 1.5-Hz resolution in 1H magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectra of aqueous multilamellar dispersions of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), serving to differentiate between slowly exchanging interlamellar and bulk water and to reveal new molecular-level information about hydration phenomena in these model biological membranes. The average numbers of interlamellar water molecules in multilamellar vesicles (MLVs) of DOPC and POPC were found to be 37.5 +/- 1 and 37.2 +/- 1, respectively, at a spinning speed of 3 kHz. Even at speeds as high as 9 kHz, the number of interlamellar waters remained as high as 31, arguing against dehydration effects for DOPC and POPC. Both homonuclear and heteronuclear nuclear Overhauser enhancement spectroscopy (NOESY and HOESY) were used to establish the location of water near the headgroup of a PC bilayer. 1H NMR comparisons of DOPC with a lipid that can hydrogen bond (monomethyldioleoylphosphatidylethanolamine, MeDOPE) showed the following trends: 1) the interlamellar water resonance was shifted to lower frequency for DOPC but to higher frequency for MeDOPE, 2) the chemical shift variation with temperature for interlamellar water was less than that of bulk water for MeDOPE MLVs, 3) water exchange between the two lipids was rapid on the NMR time scale if they were mixed in the same bilayer, 4) water exchange was slow if they were present in separate MLVs, and 5) exchange between bulk and interlamellar water was found by two-dimensional exchange experiments to be slow, and the exchange rate should be less than 157 Hz. These results illustrate the utility of ultra-high-resolution 1H MAS NMR for determining the nature and extent of lipid hydration as well as the arrangement of nuclei at the membrane/water interface. PMID:9876150

  3. Nuclear magnetic resonance relaxivities: investigations of ultrahigh-spin lanthanide clusters from 10 MHz to 1.4 GHz.

    PubMed

    Machado, Julyana R; Baniodeh, Amer; Powell, Annie K; Luy, Burkhard; Krämer, Steffen; Guthausen, Gisela

    2014-11-10

    Paramagnetic relaxation enhancement is often explored in magnetic resonance imaging in terms of contrast agents and in biomolecular nuclear magnetic resonance (NMR) spectroscopy for structure determination. New ultrahigh-spin clusters are investigated with respect to their NMR relaxation properties. As their molecular size and therefore motional correlation times as well as their electronic properties differ significantly from those of conventional contrast agents, questions about a comprehensive characterization arise. The relaxivity was studied by field-dependent longitudinal and transverse NMR relaxometry of aqueous solutions containing Fe(III)(10)Dy(III)(10) ultrahigh-spin clusters (spin ground state 100/2). The high-field limit was extended to 32.9 T by using a 24 MW resistive magnet and an ultrahigh-frequency NMR setup. Interesting relaxation dispersions were observed; the relaxivities increase up to the highest available fields, which indicates a complex interplay of electronic and molecular correlation times. PMID:25115895

  4. Influence of the Nuclear Electric Quadrupolar Interaction on the Coherence Time of Hole and Electron Spins Confined in Semiconductor Quantum Dots

    NASA Astrophysics Data System (ADS)

    Hackmann, J.; Glasenapp, Ph.; Greilich, A.; Bayer, M.; Anders, F. B.

    2015-11-01

    The real-time spin dynamics and the spin noise spectra are calculated for p and n -charged quantum dots within an anisotropic central spin model extended by additional nuclear electric quadrupolar interactions and augmented by experimental data. Using realistic estimates for the distribution of coupling constants including an anisotropy parameter, we show that the characteristic long time scale is of the same order for electron and hole spins strongly determined by the quadrupolar interactions even though the analytical form of the spin decay differs significantly consistent with our measurements. The low frequency part of the electron spin noise spectrum is approximately 1 /3 smaller than those for hole spins as a consequence of the spectral sum rule and the different spectral shapes. This is confirmed by our experimental spectra measured on both types of quantum dot ensembles in the low power limit of the probe laser.

  5. Deuterium Nuclear Spin-Lattice Relaxation Times and Quadrupolar Coupling Constants in Isotopically Labeled Saccharides

    NASA Astrophysics Data System (ADS)

    Bose-Basu, Bidisha; Zajicek, Jaroslav; Bondo, Gail; Zhao, Shikai; Kubsch, Meredith; Carmichael, Ian; Serianni, Anthony S.

    2000-06-01

    13C and 2H spin-lattice relaxation times have been determined by inversion recovery in a range of site-specific 13C- and 2H-labeled saccharides under identical solution conditions, and the data were used to calculate deuterium nuclear quadrupolar coupling constants (2H NQCC) at specific sites within cyclic and acyclic forms in solution. 13C T1 values ranged from ∼0.6 to 8.2 s, and 2H T1 values ranged from ∼79 to 450 ms, depending on molecular structure (0.4 M sugar in 5 mM EDTA (disodium salt) in 2H2O-depleted H2O, pH 4.8, 30°C). In addition to providing new information on 13C and 2H relaxation behavior of saccharides in solution, the resulting 2H1 NQCC values reveal a dependency on anomeric configuration within aldopyranose rings, whereas 2H NQCC values at other ring sites appear less sensitive to configuration at C1. In contrast, 2H NQCC values at both anomeric and nonanomeric sites within aldofuranose rings appear to be influenced by anomeric configuration. These experimental observations were confirmed by density functional theory (DFT) calculations of 2H NQCC values in model aldopyranosyl and aldofuranosyl rings.

  6. Infrared spectroscopic investigation of nuclear spin conversion in solid CH4

    NASA Astrophysics Data System (ADS)

    Sugimoto, Takeru; Yamakawa, Koichiro; Arakawa, Ichiro

    2015-12-01

    Infrared spectra of solid CH4 were studied in the ν3 and ν4 vibrational regions. The phase I crystal around 30 K showed broad absorption bands, whereas the phase II crystal at 6.9-10.3 K exhibited splitting of these bands after annealing above 20 K. The split peaks were assigned to the librating and almost freely rotating molecules in phase II on the basis of the peak spacings and time evolution of the peak intensities. From the quantitative analysis of the temporal changes of the R(0) and R(1) peak intensities, the relaxation rates of the numbers of molecules with J = 0 (I = 2) and J = 1 (I = 1) were determined in the temperature range of 6.9-10.3 K. We fitted the function resulting from a combination of direct and indirect relaxation processes mediated by phonons to the temperature dependence of these rates and obtained the activation energies of the indirect process: C ≃ 36 K. Since this value is higher than the energies of perturbed J = 2 states relative to the J = 1 state, we argue that the nuclear spin conversion through the J = 3 state also takes place.

  7. Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor.

    PubMed

    Aucar, I Agustín; Gómez, Sergio S; Giribet, Claudia G; Ruiz de Azúa, Martín C

    2013-09-01

    In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electron-nucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit interaction couples the electrons and nuclei dynamics giving rise to a purely relativistic contribution to the SR tensor. Its leading order in 1/c is of the same value as that of relativistic corrections on the usual second order expression of the SR tensor considered in previous work [I. A. Aucar, S. S. Gómez, J. I. Melo, C. G. Giribet, and M. C. Ruiz de Azúa, J. Chem. Phys. 138, 134107 (2013)], and therefore it is absolutely necessary to establish its relative importance. For the sake of completeness, the corresponding effect originating in the electron-electron Breit interaction is also considered. It is verified that in all cases these Breit interactions yield only very small corrections to the SR tensors of both the X and H nuclei in the present series of compounds. Results of the present work strongly suggest that in order to achieve experimental accuracy in the theoretical study of the SR tensor both electron-nucleus and electron-electron Breit effects can be safely neglected. PMID:24028107

  8. Cryogenic sample exchange NMR probe for magic angle spinning dynamic nuclear polarization

    PubMed Central

    Barnes, Alexander B.; Mak-Jurkauskas, Melody L.; Matsuki, Yoh; Bajaj, Vikram S.; van der Wel, Patrick C. A.; DeRocher, Ronald; Bryant, Jeffrey; Sirigiri, Jagadishwar R.; Temkin, Richard J.; Lugtenburg, Johan; Herzfeld, Judith; Griffin, Robert G.

    2009-01-01

    We describe a cryogenic sample exchange system that dramatically improves the efficiency of magic angle spinning (MAS) dynamic nuclear polarization (DNP) experiments by reducing the time required to change samples and by improving long-term instrument stability. Changing samples in conventional cryogenic MAS DNP/NMR experiments involves warming the probe to room temperature, detaching all cryogenic, RF, and microwave connections, removing the probe from the magnet, replacing the sample, and reversing all the previous steps, with the entire cycle requiring a few hours. The sample exchange system described here — which relies on an eject pipe attached to the front of the MAS stator and a vacuum jacketed dewar with a bellowed hole — circumvents these procedures. To demonstrate the excellent sensitivity, resolution, and stability achieved with this quadruple resonance sample exchange probe, we have performed high precision distance measurements on the active site of the membrane protein bacteriorhodopsin. We also include a spectrum of the tripeptide N-f-MLF-OH at 100 K which shows 30 Hz linewidths. PMID:19356957

  9. Spin-mapping of coal structures with ESE and ENDOR (Electron-Nuclear Double Resonance)

    SciTech Connect

    Belford, R.L.; Clarkson, R.B.

    1989-03-01

    Our Laboratory is presently engaged in developing a method to model sulfur-containing compounds in whole coal. It has been established that most of the organic sulfur in coal exists in the form of aromatic groups known as thiophenes. Sulfur-containing aromatic compounds such as thiophene, tetraphenylthiophene and thianthrene were adsorbed onto silica-alumina catalyst surfaces were used as models to emulate coal's anisotropic nature and abundance of unpaired electron spin density. The spectroscopic techniques used were Electron Paramagnetic Resonance (EPR), Electron-Nuclear Double Resonance (ENDOR). EPR spectroscopy is a well established method to characterize g-matrix anisotropy in transition metal compounds. With increased resolution, EPR has become very useful for characterizing the small but still detectable g-matrix anisotropy in organic systems such as coal and the model systems for coal. ENDOR spectroscopy involves the inducement of NMR transitions of the nearby protons while detecting them with an EPR detection scheme which is several orders of magnitude more sensitive than using a NMR detection scheme. Analysis of the ENDOR spectra produced hyperfine information which is characteristic of these sulfur-containing systems. This information will be needed to resolve anisotropic hyperfine spectral features attributable to sulfur content in the analysis of coal macerals. 2 refs., 3 figs.

  10. Nuclear spin dependence of the reaction of H(3)+ with H2. II. Experimental measurements.

    PubMed

    Crabtree, Kyle N; Kauffman, Carrie A; Tom, Brian A; Beçka, Eftalda; McGuire, Brett A; McCall, Benjamin J

    2011-05-21

    The nuclear spin dependence of the chemical reaction H(3)(+)+ H(2) → H(2) + H(3)(+) has been studied in a hollow cathode plasma cell. Multipass infrared direct absorption spectroscopy has been employed to monitor the populations of several low-energy rotational levels of ortho- and para-H(3)(+) (o-H(3)(+) and p-H(3)(+)) in hydrogenic plasmas of varying para-H(2) (p-H(2)) enrichment. The ratio of the rates of the proton hop (k(H)) and hydrogen exchange (k(E)) reactions α ≡ k(H)/k(E) is inferred from the observed p-H(3)(+) fraction as a function of p-H(2) fraction using steady-state chemical models. Measurements have been performed both in uncooled (T(kin) ∼ 350 K) and in liquid-nitrogen-cooled (T(kin) ∼ 135 K) plasmas, marking the first time this reaction has been studied at low temperature. The value of α has been found to decrease from 1.6 ± 0.1 at 350 K to 0.5 ± 0.1 at 135 K. PMID:21599063

  11. Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor

    NASA Astrophysics Data System (ADS)

    Aucar, I. Agustn; Gmez, Sergio S.; Giribet, Claudia G.; Ruiz de Aza, Martn C.

    2013-09-01

    In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electron-nucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit interaction couples the electrons and nuclei dynamics giving rise to a purely relativistic contribution to the SR tensor. Its leading order in 1/c is of the same value as that of relativistic corrections on the usual second order expression of the SR tensor considered in previous work [I. A. Aucar, S. S. Gmez, J. I. Melo, C. G. Giribet, and M. C. Ruiz de Aza, J. Chem. Phys. 138, 134107 (2013)], 10.1063/1.4796461, and therefore it is absolutely necessary to establish its relative importance. For the sake of completeness, the corresponding effect originating in the electron-electron Breit interaction is also considered. It is verified that in all cases these Breit interactions yield only very small corrections to the SR tensors of both the X and H nuclei in the present series of compounds. Results of the present work strongly suggest that in order to achieve experimental accuracy in the theoretical study of the SR tensor both electron-nucleus and electron-electron Breit effects can be safely neglected.

  12. Spurious finite-size instabilities in nuclear energy density functionals: Spin channel

    NASA Astrophysics Data System (ADS)

    Pastore, A.; Tarpanov, D.; Davesne, D.; Navarro, J.

    2015-08-01

    Background: It has been recently shown that some Skyrme functionals can lead to nonconverging results in the calculation of some properties of atomic nuclei. A previous study has pointed out a possible link between these convergence problems and the appearance of finite-size instabilities in symmetric nuclear matter (SNM) around saturation density. Purpose: We show that the finite-size instabilities not only affect the ground-state properties of atomic nuclei, but they can also influence the calculations of vibrational excited states in finite nuclei. Method: We perform systematic fully-self consistent random phase approximation (RPA) calculations in spherical doubly magic nuclei. We employ several Skyrme functionals and vary the isoscalar and isovector coupling constants of the time-odd term s .Δ s . We determine critical values of these coupling constants beyond which the RPA calculations do not converge because the RPA stability matrix becomes nonpositive. Results: By comparing the RPA calculations of atomic nuclei with those performed for SNM we establish a correspondence between the critical densities in the infinite system and the critical coupling constants for which the RPA calculations do not converge. Conclusions: We find a quantitative stability criterion to detect finite-size instabilities related to the spin s .Δ s term of a functional. This criterion could be easily implemented in the standard fitting protocols to fix the coupling constants of the Skyrme functional.

  13. Motions and electrostatic interactions in natural and semisynthetic myoglobins: a carbon-13 nuclear magnetic resonance study

    SciTech Connect

    Maskalick, D.G.

    1984-01-01

    It is expected that the internal motions of amino acid side chains and protein backbone segments influence and are in turn affected by charge-charge and related interactions, steric constraints, hydrophobic forces, and hydrogen bonding. As an initial test of this theory /sup 13/C-enriched glycine, alanine, and isoleucine have been substituted for the amino terminal valine of sperm whale myoglobin using semisynthetic techniques. /sup 13/C-NMR has been used to analyze the motions of the side chain and the protonation state of the alpha amino group as a function of pH. The addition of a single methyl group to the side chain can alter the alpha amino pK value by as much as 0.3 pH units indicating a delicately balanced set of change-charge interactions between the alpha amino group and the rest of the protein. Further evidence in support of the state theory was found upon examination of the internal motions of seven of nine isoleucine vectors. These motions were extracted from natural abundance /sup 13/C-NMR relaxation data. The results suggest a strong possibility that concerted motions are important. Also, an increase in temperature from 32/sup 0/C to 52/sup 0/C leads to an electrostatically driven tightening of the myoglobin structure as evidenced by no significant increase in motion amplitude of most of the vectors.

  14. Nuclear exchange spin couplings in metal trihydrides: A tight binding approximation

    NASA Astrophysics Data System (ADS)

    Hiller, Eric M.; Harris, Robert A.

    1993-02-01

    A multiband tight binding model of the metal trihydrides, including on-site repulsion and exchange, is examined. By linearly coupling the system to a harmonic bath we show that the multiband model yields an effective temperature dependent Heisenberg spin Hamiltonian. This system exhibits a temperature dependent competition between ferro- and antiferromagnetic exchange spin couplings. The resulting spin spectrum is consistent with observed anomalous isotope dependent metal trihydride H-N.M.R. spectra.

  15. Nuclear spin symmetry conservation and relaxation in water ((1)H2(16)O) studied by cavity ring-down (CRD) spectroscopy of supersonic jets.

    PubMed

    Manca Tanner, Carine; Quack, Martin; Schmidiger, David

    2013-10-01

    We report high resolution near-infrared laser spectra of water seeded in a supersonic jet expansion of argon probed by cavity ring-down spectroscopy (CRDS) in the R branch of the 2ν3 band (above 7500 cm(-1)) at several effective temperatures T < 30 K. Our goal is to study nuclear spin symmetry conservation and relaxation. For low mole fractions of water in the gas mixture, we obtained the lowest rotational temperatures and observed nuclear spin symmetry conservation, in agreement with theoretical expectation for inelastic collisions of isolated H2O molecules with Ar and similar to a previous series of experiments with other small molecules in supersonic jet expansions. However, for the highest mole fractions of water, which we used (xH2O < 1.6%), we obtained slightly higher rotational temperatures and observed nuclear spin symmetry relaxation, which cannot be explained by the intramolecular quantum relaxation mechanism in the monomer H2O. The nuclear spin symmetry relaxation observed is, indeed, seen to be related to the formation of water clusters at the early stage of the supersonic jet expansion. Under these conditions, two mechanisms can contribute to nuclear spin symmetry relaxation. The results are discussed in relation to claims of the stability of nuclear spin isomers of H2O in the condensed phase and briefly also to astrophysical spectroscopy. PMID:23668841

  16. Nuclear Spin Symmetry Conservation and Relaxation in Water (1H216O) Studied by Cavity Ring-Down (CRD) Spectroscopy of Supersonic Jets

    NASA Astrophysics Data System (ADS)

    Manca Tanner, Carine; Quack, Martin; Schmidiger, David

    2013-10-01

    We report high resolution near-infrared laser spectra of water seeded in a supersonic jet expansion of argon probed by cavity ring-down spectroscopy (CRDS) in the R branch of the 2-3 band (above 7500 cm-1) at several effective temperatures T < 30 K. Our goal is to study nuclear spin symmetry conservation and relaxation. For low mole fractions of water in the gas mixture, we obtained the lowest rotational temperatures and observed nuclear spin symmetry conservation, in agreement with theoretical expectation for inelastic collisions of isolated H2O molecules with Ar and similar to a previous series of experiments with other small molecules in supersonic jet expansions. However, for the highest mole fractions of water, which we used (xH2O < 1.6%), we obtained slightly higher rotational temperatures and observed nuclear spin symmetry relaxation, which cannot be explained by the intramolecular quantum relaxation mechanism in the monomer H2O. The nuclear spin symmetry relaxation observed is, indeed, seen to be related to the formation of water clusters at the early stage of the supersonic jet expansion. Under these conditions, two mechanisms can contribute to nuclear spin symmetry relaxation. The results are discussed in relation to claims of the stability of nuclear spin isomers of H2O in the condensed phase and briefly also to astrophysical spectroscopy.

  17. Thermal entanglement of a coupled electronic spins system: interplay between an external magnetic field, nuclear field and spin-orbit interaction

    NASA Astrophysics Data System (ADS)

    Guerrero M., Roberto J.; Rojas, F.

    2015-06-01

    We have studied the thermal entanglement as a function of the temperature for a two-qubits Heisenberg spins system; we have included Dzyaloshinskii-Moriya interaction (DM), an external magnetic field (EMF) and hyperfine interaction due to the nuclear field of the surrounding nuclei. A critical value for the EMF was found, around mT, which characterizes two regimes of behavior of the thermal entanglement. Our results show that the DM term acts as a facilitator for the entanglement because it prolongs the nonzero thermal entanglement for larger temperatures. We found that the concurrence as a function of the temperature has a local maximum, for values of the magnetic field larger than the critical field. We also show that the critical temperature follows a polynomial growth as a function of the DM term, with characteristic behavior , and the hyperfine field implies a critical temperature as a function of the field variance, of the form . We show that in this system, the entanglement measure by the concurrence and the one-spin polarization observable exhibit opposite behavior, providing a method to obtain the entanglement from the measurement of an observable.

  18. Dependence on Spin and Isospin of Short-Range Nuclear Forces in Modified OPEG

    NASA Astrophysics Data System (ADS)

    Tamagaki, R.; Takatsuka, T.

    2001-06-01

    Dependence on spin and isospin of nucleon-nucleon potentials at small inernucleon distances is studied by observing the operator forms deduced from two modified versions of OPEG potentials with the OPEP-tail and Gaussian core terms. A significant difference between their spin- and isospin-dependent features in the core region is noted.

  19. Syntheses of carbon-13 labeled protoporphyrin-IX for spectroscopic studies of heme proteins

    SciTech Connect

    Fujinari, E.M.

    1985-01-01

    The development of various methodologies for synthesis of selectively tailored protoporphyrin-IX dimethyl ester are presented. The iron(II) complex of protoporphyrin-IX is the heme, the prosthetic group for Hb, Mb, cytochromes and peroxidases. The significance of this research is to provide direct means to establish definitive carbon-13 NMR assignments of heme proteins in order to study not only the structure-function relationships, but also protein dynamics of these vital systems. Carbon-13 labeling at the beta-vinyl position was first achieved by ozonolysis of protoporphyrin-IX dimethyl ester. Column LC method were used to first isolate 2,4-diformyldeuteroporphyrin-IX dimethyl ester. Concomitantly, monofomyl-monovinyl porphyrins were obtained as a mixture of two isomers. This mixture was separated by MPLC or prep HPLC to afford the isomerically pure products, Spirographis porphyrin dimethyl ester and Iso-Spirographis porphyrin dimethyl ester. A Wittig reaction to each of these porphyrins with /sup 13/C-methyltriphenylphosphonium iodide gave 2,4-bis(/sup 13/C/sub 2/)-vinyl protoporphyrin-IX dimethyl ester, 2-(/sup 13/C/sub 2/)-vinyl protoporphyrin-IX dimethyl ester, and the 4-(/sup 13/C/sub 2/)-vinyl protoporphyrin-IX dimethyl ester, respectively.

  20. Theory of long-lived nuclear spin states in methyl groups and quantum-rotor induced polarisation

    NASA Astrophysics Data System (ADS)

    Dumez, Jean-Nicolas; Hâkansson, Pär; Mamone, Salvatore; Meier, Benno; Stevanato, Gabriele; Hill-Cousins, Joseph T.; Roy, Soumya Singha; Brown, Richard C. D.; Pileio, Giuseppe; Levitt, Malcolm H.

    2015-01-01

    Long-lived nuclear spin states have a relaxation time much longer than the longitudinal relaxation time T1. Long-lived states extend significantly the time scales that may be probed with magnetic resonance, with possible applications to transport and binding studies, and to hyperpolarised imaging. Rapidly rotating methyl groups in solution may support a long-lived state, consisting of a population imbalance between states of different spin exchange symmetries. Here, we expand the formalism for describing the behaviour of long-lived nuclear spin states in methyl groups, with special attention to the hyperpolarisation effects observed in 13CH3 groups upon rapidly converting a material with low-barrier methyl rotation from the cryogenic solid state to a room-temperature solution [M. Icker and S. Berger, J. Magn. Reson. 219, 1 (2012)]. We analyse the relaxation properties of methyl long-lived states using semi-classical relaxation theory. Numerical simulations are supplemented with a spherical-tensor analysis, which captures the essential properties of methyl long-lived states.

  1. Theory of long-lived nuclear spin states in methyl groups and quantum-rotor induced polarisation

    SciTech Connect

    Dumez, Jean-Nicolas; Håkansson, Pär; Mamone, Salvatore; Meier, Benno; Stevanato, Gabriele; Hill-Cousins, Joseph T.; Roy, Soumya Singha; Brown, Richard C. D.; Pileio, Giuseppe; Levitt, Malcolm H.

    2015-01-28

    Long-lived nuclear spin states have a relaxation time much longer than the longitudinal relaxation time T{sub 1}. Long-lived states extend significantly the time scales that may be probed with magnetic resonance, with possible applications to transport and binding studies, and to hyperpolarised imaging. Rapidly rotating methyl groups in solution may support a long-lived state, consisting of a population imbalance between states of different spin exchange symmetries. Here, we expand the formalism for describing the behaviour of long-lived nuclear spin states in methyl groups, with special attention to the hyperpolarisation effects observed in {sup 13}CH{sub 3} groups upon rapidly converting a material with low-barrier methyl rotation from the cryogenic solid state to a room-temperature solution [M. Icker and S. Berger, J. Magn. Reson. 219, 1 (2012)]. We analyse the relaxation properties of methyl long-lived states using semi-classical relaxation theory. Numerical simulations are supplemented with a spherical-tensor analysis, which captures the essential properties of methyl long-lived states.

  2. Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory

    SciTech Connect

    SivaRanjan, Uppala; Ramachandran, Ramesh

    2014-02-07

    A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R{sup 2}) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R{sup 2} experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR.

  3. Spin density wave and superconductivity in CaFe1-xCoxAsF studied by nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Tsutsumi, S.; Fujiwara, N.; Matsuishi, S.; Hosono, H.

    2012-08-01

    We performed nuclear magnetic resonance measurements to investigate the evolution of spin-density-wave (SDW) and superconducting (SC) states upon electron doping in CaFe1-xCoxAsF, which exhibits an intermediate phase diagram between those of LaFeAsO1-xFx and Ba(Fe1-xCox)2As2. We found that homogeneous coexistence of the incommensurate SDW and SC states occurs only in a narrow doping region around the crossover regime, which supports S+--wave symmetry. However, only the structural phase transition survives upon further doping, which agrees with predictions from orbital fluctuation theory. The transitional features upon electron doping imply that both spin and orbital fluctuations are involved in the superconducting mechanism.

  4. Nuclear magnetic resonance-paramagnetic relaxation enhancements: Influence of spatial quantization of the electron spin when the zero-field splitting energy is larger than the Zeeman energy

    NASA Astrophysics Data System (ADS)

    Abernathy, S. M.; Miller, J. C.; Lohr, L. L.; Sharp, R. R.

    1998-09-01

    Dissolved paramagnetic ions generally provide an efficient mechanism for the relaxation of nuclear spins in solution, a phenomenon called the nuclear magnetic resonance-paramagnetic relaxation enhancement (NMR-PRE). Metal ions with electron spins S⩾1 exhibit rich NMR relaxation phenomena originating in the properties of the zero-field splitting (zfs) interaction, which vanishes for spin-1/2 ions but which is nonzero for S⩾1 ions in site symmetry lower than cubic. For S⩾1 ions in the vicinity of the zfs-limit, i.e., at magnetic-field strengths low enough that the zfs energy exceeds the Zeeman energy, the NMR-PRE depends strongly on the detailed structure of the electron spin energy levels as well as on the spatial quantization of the spin motion. It is shown theoretically and experimentally that the NMR-PRE produced by integer spins can be influenced strongly by the small intradoublet zero-field splittings, i.e., the splittings between the components of the non-Kramers doublets, which are produced by noncylindrical components of the crystal field potential. These small splittings produce relatively low-frequency oscillations in the dipolar field associated with (the spin component along the molecule-fixed ẑ axis). These motions decouple the nuclear spin from the electron spin, thereby depressing, in some cases very strongly, the NMR-PRE. The presence of a relatively small Zeeman field, comparable in magnitude to the intradoublet spacing but small compared to the larger interdoublet zfs splittings, causes a major change in the spin wave functions which has profound effects on the motions of the electron spin. When the Zeeman energy exceeds the small zfs splitting, the oscillatory motion of damps out, with the result that the electron spin couples more effectively to the nuclear spin, providing a more efficient NMR relaxation pathway. NMR-PRE data are presented for the S=1 complex Ni(II)(o-pda)2Cl2 (o-pda=ortho-phenylenediamine) which confirm the importance of the splitting of the mS=±1 non-Kramers doublet on the NMR relaxation efficiency. The zfs E-parameter was measured from the NMR data to be |E|=0.26 cm-1. The S=2 spin system, Mn(III)-tetraphenylporphyrin sulfonate, exhibits a related phenomenon which arises from the effects of a small zfs splitting, Δɛ±2, of the mS=±2 non-Kramers doublet that is caused by a fourfold rotational component of the crystal field potential. The splitting Δɛ±2 was measured from NMR data to be 0.20 cm-1.

  5. Nuclear Magnetic Resonance Spectroscopy Applications: Proton NMR In Biological Objects Subjected To Magic Angle Spinning

    SciTech Connect

    Wind, Robert A.; Hu, Jian Zhi

    2005-01-01

    Proton NMR in Biological Objects Submitted to Magic Angle Spinning, In Encyclopedia of Analytical Science, Second Edition (Paul J. Worsfold, Alan Townshend and Colin F. Poole, eds.), Elsevier, Oxford 6:333-342. Published January 1, 2005. Proposal Number 10896.

  6. Effects of orbital and spin current interference in E1 and M2 nuclear excitations

    SciTech Connect

    Goncharova, N. G.

    2015-12-15

    The interference of contributions from the orbital and spin currents to the E1 and M2 resonances is investigated. The results of the current interference analysis within the shell model are compared with the experimental data.

  7. Perturbation on hyperfine-enhanced 141Pr nuclear spin dynamics associated with antiferroquadrupolar order in PrV2Al20

    NASA Astrophysics Data System (ADS)

    Ito, T. U.; Higemoto, W.; Sakai, A.; Tsujimoto, M.; Nakatsuji, S.

    2015-09-01

    The nature of multipolar order and hyperfine-enhanced (HE) 141Pr nuclear spin dynamics in PrV2Al20 was investigated using the muon spin relaxation technique. No explicit sign of time-reversal symmetry breaking was found below the multipolar order temperature TQ˜0.6 K in a zero applied field as anticipated on the basis of the antiferroquadrupolar (AFQ) order picture proposed by Sakai and Nakatsuji [J. Phys. Soc. Jpn. 80, 063701 (2011), 10.1143/JPSJ.80.063701]. Further evidence of the nonmagnetic ground state was obtained from the observation of HE 141Pr nuclear spin fluctuations in the MHz scale. A marked increase in the muon spin-lattice relaxation rate (1 /T1 ,μ) was observed below 1 K with decreasing temperature, which was attributed to the perturbation on the HE 141Pr nuclear spin dynamics associated with the development of AFQ correlations. The longitudinal field dependence of 1 /T1 ,μ revealed that the enhanced 141Pr nuclear spin accidentally has an effective gyromagnetic ratio close to that of the muon.

  8. Relativistic nuclear corrections to the spin structure function of the deuteron in the light-cone variables

    SciTech Connect

    Pavlov, F. F.

    2012-06-15

    The relativistic deuteron has been considered in the light-cone formalism as a system of two strongly interacting nucleons (two-nucleon approximation). The technique for the calculation of the average helicity of the proton in the deuteron has been considered in the light-cone variables. A receipt has been pro-posed for the consistent calculation of relativistic nuclear corrections to the average helicity of the proton in the deuteron and to the spin structure function of the deuteron g{sub 1}{sup D}. Relativistic-correction-induced change in the Bjorken sum rule has been discussed.

  9. Water, hydrogen, deuterium, carbon, carbon-13, and oxygen-18 content of selected lunar material

    USGS Publications Warehouse

    Friedman, I.; O'Neil, J.R.; Adami, L.H.; Gleason, J.D.; Hardcastle, K.

    1970-01-01

    The water content of the breccia is 150 to 455 ppm, with a ??D from -580 to -870 per mil. Hydrogen gas content is 40 to 53 ppm with a ??D of -830 to -970 per mil. The CO2 is 290 to 418 ppm with S 13C = + 2.3 to + 5.1 per mil and ??18O = 14.2 to 19.1 per mil. Non-CO2 carbon is 22 to 100 ppm, ??18C = -6.4 to -23.2 per mil. Lunar dust is 810 ppm H2O (D = 80 ppm) and 188 ppm total carbon (??13C = -17.6 per mil). The 18O analyses of whole rocks range from 5.8 to 6.2 per mil. The temperature of crystallization of type B rocks is 1100?? to 1300??C, based on the oxygen isotope fractionation between coexisting plagioclase and ilmenite.

  10. Diagnosis of Helicobacter pylori by carbon-13 urea breath test using a portable mass spectrometer

    PubMed Central

    Sreekumar, J; France, N; Taylor, S; Matthews, T; Turner, P; Bliss, P; Watson, AJM

    2015-01-01

    Context: In the non-invasive detection of markers of disease, mass spectrometry is able to detect small quantities of volatile markers in exhaled air. However, the problem of size, expense and immobility of conventional mass spectrometry equipment has restricted its use. Now, a smaller, less expensive, portable quadrupole mass spectrometer system has been developed. Helicobacter pylori has been implicated in the development of chronic gastritis, gastric and duodenal ulcers and gastric cancer. Objectives: To compare the results obtained from the presence of H. pylori by a carbon-13 urea test using a portable quadrupole mass spectrometer system with those from a fixed mass spectrometer in a hospital-based clinical trial. Methods: Following ethical approval, 45 patients attending a gastroenterology clinic at the Royal Liverpool University Hospital exhaled a breath sample into a Tedlar gas sampling bag. They then drank an orange juice containing urea radiolabelled with carbon and 30 min later gave a second breath sample. The carbon-13 content of both samples was measured using both quadrupole mass spectrometer systems. If the post-drink level exceeded the pre-drink level by 3% or more, a positive diagnosis for the presence of H. pylori was made. Results: The findings were compared to the results using conventional isotope ratio mass spectrometry using a laboratory-based magnetic sector instrument off-site. The results showed agreement in 39 of the 45 patients. Conclusions: This study suggests that a portable quadrupole mass spectrometer is a potential alternative to the conventional centralised testing equipment. Future development of the portable quadrupole mass spectrometer to reduce further its size and cost is indicated, together with further work to validate this new equipment and to enhance its use in mass spectrometry diagnosis of other medical conditions. PMID:26770764

  11. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.

    PubMed

    Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H(12)C-(12)CH-DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated. PMID:26374014

  12. Optimal control of fast and high-fidelity quantum gates with electron and nuclear spins of a nitrogen-vacancy center in diamond

    NASA Astrophysics Data System (ADS)

    Chou, Yi; Huang, Shang-Yu; Goan, Hsi-Sheng

    2015-05-01

    A negatively charged nitrogen-vacancy (NV) center in diamond has been recognized as a good solid-state qubit. A system consisting of the electronic spin of the NV center and hyperfine-coupled nitrogen and additionally nearby carbon nuclear spins can form a quantum register of several qubits for quantum information processing or as a node in a quantum repeater. Several impressive experiments on the hybrid electron and nuclear spin register have been reported, but fidelities achieved so far are not yet at or below the thresholds required for fault-tolerant quantum computation (FTQC). Using quantum optimal control theory based on the Krotov method, we show here that fast and high-fidelity single-qubit and two-qubit gates in the universal quantum gate set for FTQC, taking into account the effects of the leakage state, nearby noise qubits, and distant bath spins, can be achieved with errors less than those required by the threshold theorem of FTQC.

  13. Eigenmodes in the long-time behavior of a coupled spin system measured with nuclear magnetic resonance.

    PubMed

    Meier, Benno; Kohlrautz, Jonas; Haase, Jürgen

    2012-04-27

    The many-body quantum dynamics of dipolar coupled nuclear spins I=1/2 on an otherwise isolated cubic lattice are studied with nuclear magnetic resonance. By increasing the signal-to-noise ratio by 2 orders of magnitude compared with previous reports for the free induction decay (FID) of (19)F in CaF(2) we obtain new insight into its long-time behavior. We confirm that the tail of the FID is an exponentially decaying cosine, but our measurements reveal a second decay mode with comparable frequency but twice the decay constant. This result is in agreement with a recent theoretical prediction for the FID in terms of eigenvalues for the time evolution of chaotic many-body quantum systems. PMID:22680905

  14. Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor: Linear molecules

    NASA Astrophysics Data System (ADS)

    Xiao, Yunlong; Liu, Wenjian

    2013-07-01

    The relativistic molecular Hamiltonian written in the body-fixed frame of reference is the basis for high-precision calculations of spectroscopic parameters involving nuclear vibrations and/or rotations. Such a Hamiltonian that describes electrons fully relativistically and nuclei quasi-relativistically is just developed for semi-rigid nonlinear molecules [Y. Xiao and W. Liu, J. Chem. Phys. 138, 134104 (2013)], 10.1063/1.4797496. Yet, the formulation should somewhat be revised for linear molecules thanks to some unusual features arising from the redundancy of the rotation around the molecular axis. Nonetheless, the resulting isomorphic Hamiltonian is rather similar to that for nonlinear molecules. Consequently, the relativistic formulation of nuclear spin-rotation (NSR) tensor for linear molecules is very much the same as that for nonlinear molecules. So is the relativistic mapping between experimental NSR and NMR.

  15. Multiple quantum filtered nuclear magnetic resonance spectroscopy of spin 7/2 nuclei in solution

    NASA Astrophysics Data System (ADS)

    Tsoref, L.; Eliav, U.; Navon, G.

    1996-03-01

    Multiple quantum dynamics of spin I=7/2 are presented considering modulation of quadrupolar interaction as the relaxation mechanism. The equation of motion of the spin system is calculated in Liouville space using irreducible spherical tensor operators as the orthonormal basis. Relaxation matrices are given explicitly for coherences one to seven. Experiments for measuring the creation of multiple rank tensors and multiple quantum relaxation for spin 7/2 are described and analyzed. Results of double quantum and triple quantum filtered spectra of Cs+ bound to the crown ether 18-crown-6, dissolved in glycerol, were analyzed in terms of the microscopic parameters of the system, the reorientation correlation time and the quadrupolar coupling constant. Numerical calculations indicated that the expected MQF signal intensities decrease in the order TQF≳DQF≫5QF≳4QF≫7QF≳6QF.

  16. Analysis of experimental data on nuclear masses within Wigner spin-isospin SU(4) symmetry

    SciTech Connect

    Nurmukhamedov, A. M.

    2009-03-15

    The problem of the realization of Wigner spin-isospin SU(4) symmetry in nuclei is analyzed on the basis of available experimental data on nuclide masses in the mass-number range 1 {<=} A {<=} 257. Empirical expressions are obtained for the universal functions in the Wigner mass formula. The experimental values of the energy of spin-orbit interaction are determined for the aforementioned nuclides. An alternative mechanism of the origin of the odd-even effect in nuclei having an even mass number associated with a specific property of the Casimir operator is proposed. The results obtained in this study suggest that SU(4) symmetry is broken predominantly by spin-orbit interaction.

  17. What Do Nuclear Spin Temperatures Tell Us About The Origin Of Comets? A Multi-molecule Study

    NASA Astrophysics Data System (ADS)

    Villanueva, Geronimo; Mumma, M. J.; Bonev, B. P.; DiSanti, M. A.; Magee-Sauer, K.; Gibb, E. L.; Paganini, L.; Radeva, Y. L.

    2012-10-01

    Comets are true remnants of our primordial Solar System, and provide unique clues to its formation and evolution, including the delivery of organics and water to our planet. A key indicator stored in the molecular structure of the nuclear ices is the spin temperature (Tspin), derived from spin-isomeric ratios (Rspin, e.g. ortho/para). At the time when cometary ices formed, the prevailing temperature defined the relative abundance of the different spin-isomeric species, and herewith Rspin and Tspin are normally treated as “remnant thermometers” probing the formation environments. Most of our knowledge of this indicator comes from measurements of ortho-para ratios in water and NH2, suggesting a common Tspin near 30K. This information is based on a restricted sample of comets, and the measurements are particularly sensitive to the molecular modeling technique and adopted spectral database. Here, we present new methodologies for extracting spin temperatures from ethane (C2H6), methane (CH4), and methanol (CH3OH), and describe advanced new models for ortho/para water (H2O) and ammonia (NH3). Our H2O analysis is based on the most complete fluorescence radiative transfer model to date, which incorporates 1,200 million transitions including those originating from high-energy levels that are activated in comets via non-resonance cascade. In a similar fashion, we developed non-resonance fluorescence models for NH3 and HCN, and quantum band models for the ν7 band of C2H6 and ν3 band of CH3OH. All models respect spin symmetry non-conversion radiative rules, and make use of a realistic Solar spectrum for the computation of fluorescence pumps. We applied these new methods to derive spin-isomeric ratios for H2O, CH4, C2H6, CH3OH and NH3 from three high-quality cometary datasets: 1) C/2007 W1 (Boattini), 2) C/2001 A2 (LINEAR), and 3) 8P/Tuttle. We compare our results with the measured organic compositions for these comets, and present possible formation and evolution scenarios.

  18. Evolution of nuclear shapes at high spins as determined by lifetime measurements

    SciTech Connect

    Johnson, N.

    1986-01-01

    Lifetime measurements of high spin states are obtained by the Doppler-shift recoil-distance method. Transition quadrupole moments are extracted from these data. Expanding on earlier experimental work, lifetime and moment of inertia measurements were made for /sup 172/W. The data for transition quadrupole moments for the yrast states reveals an unexpected drop at high spin which can be explained by the simultaneous alignment of h/sub 9/2/ protons and i/sub 13/2/ neutrons. This conclusion is supported by moment of inertia measurements which show evidence of a 3-band crossing. 9 refs., 10 figs., 2 tabs. (DWL)

  19. Density functional theory calculations of the nuclear magnetic resonance spin-Hamiltonian parameters for two polyamines of prostate tissue: spermidine and spermine

    NASA Astrophysics Data System (ADS)

    Atieh, Z.; Allouche, A. R.; Graveron-Demilly, D.; Fauvelle, F.; Aubert-Frécon, M.

    2009-10-01

    1H nuclear magnetic resonance (NMR) spin-Hamiltonian parameters: chemical shifts δ and spin-spin coupling constants J have been calculated for the two polyamines: spermidine and spermine present in prostate tissue. Molecules in the gas phase as well as in solution in water have been investigated using density functional theory calculations. From calculated δ and J values, NMR spectra have been simulated and compared to the experimental ones we acquired at 400 MHz for each polyamine in solution in D2O. From these comparisons, reliable NMR parameters are proposed for spermidine and spermine, among which the J constants were until now unknown for these two molecules.

  20. Anisotropic /sup 2/H-nuclear magnetic resonance spin-lattice relaxation in cerebroside- and phospholipid-cholesterol bilayer membranes

    SciTech Connect

    Siminovitch, D.J.; Ruocco, M.J.; Olejniczak, E.T.; Das Gupta, S.K.; Griffin, R.G.

    1988-09-01

    The axially symmetric powder pattern 2H-nuclear magnetic resonance (NMR) lineshapes observed in the liquid crystalline phase of pure lipid or lipid/cholesterol bilayers are essentially invariant to temperature, or, equivalently, to variations in the correlation times characterizing C-2H bond reorientations. In either of these melted phases, where correlation times for C-2H bond motions are shorter than 10(-7) s, information on the molecular dynamics of the saturated hydrocarbon chain would be difficult to obtain using lineshape analyses alone, and one must resort to other methods, such as the measurement of 2H spin-lattice relaxation rates, in order to obtain dynamic information. In pure lipid bilayers, the full power of the spin-lattice relaxation technique has yet to be realized, since an important piece of information, namely the orientation dependence of the 2H spin-lattice relaxation rates is usually lost due to orientational averaging of T1 by rapid lateral diffusion. Under more favorable circumstances, such as those encountered in the lipid/cholesterol mixtures of this study, the effects of orientational averaging by lateral diffusion are nullified, due to either a marked reduction (by at least an order of magnitude) in the diffusion rate, or a marked increase in the radii of curvature of the liposomes. In either case, the angular dependence of 2H spin-lattice relaxation is accessible to experimental study, and can be used to test models of molecular dynamics in these systems. Simulations of the partially recovered lineshapes indicate that the observed T1 anisotropies are consistent with large amplitude molecular reorientation of the C-2H bond among a finite number of sites.

  1. Hyperfine interaction in InAs/GaAs self-assembled quantum dots: dynamical nuclear polarization versus spin relaxation

    NASA Astrophysics Data System (ADS)

    Krebs, Olivier; Eble, Benoît; Lemaître, Aristide; Voisin, Paul; Urbaszek, Bernhard; Amand, Thierry; Marie, Xavier

    2008-10-01

    We report on the influence of the hyperfine interaction on the optical orientation of singly charged excitons X in self-assembled InAs/GaAs quantum dots. All measurements were carried out on individual quantum dots studied by micro-photoluminescence at low temperature. We show that the hyperfine interaction leads to an effective partial spin relaxation, under 50 kHz modulated excitation polarization, which becomes, however, strongly inhibited under steady optical pumping conditions because of dynamical nuclear polarization. This optically created magnetic-like nuclear field can become very strong (up to ˜4 T) when it is generated in the direction opposite to a longitudinally applied field, and exhibits then a bistability regime. This effect is very well described by a theoretical model derived in a perturbative approach, which reveals the key role played by the energy cost of an electron spin flip in the total magnetic field. Finally, we emphasize the similarities and differences between X and X trions with respect to the hyperfine interaction, which turn out to be in perfect agreement with the theoretical description. To cite this article: O. Krebs et al., C. R. Physique 9 (2008).

  2. Low-temperature dynamic nuclear polarization with helium-cooled samples and nitrogen-driven magic-angle spinning

    NASA Astrophysics Data System (ADS)

    Thurber, Kent; Tycko, Robert

    2016-03-01

    We describe novel instrumentation for low-temperature solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS), focusing on aspects of this instrumentation that have not been described in detail in previous publications. We characterize the performance of an extended interaction oscillator (EIO) microwave source, operating near 264 GHz with 1.5 W output power, which we use in conjunction with a quasi-optical microwave polarizing system and a MAS NMR probe that employs liquid helium for sample cooling and nitrogen gas for sample spinning. Enhancement factors for cross-polarized 13C NMR signals in the 100-200 range are demonstrated with DNP at 25 K. The dependences of signal amplitudes on sample temperature, as well as microwave power, polarization, and frequency, are presented. We show that sample temperatures below 30 K can be achieved with helium consumption rates below 1.3 l/h. To illustrate potential applications of this instrumentation in structural studies of biochemical systems, we compare results from low-temperature DNP experiments on a calmodulin-binding peptide in its free and bound states.

  3. Low-temperature dynamic nuclear polarization with helium-cooled samples and nitrogen-driven magic-angle spinning.

    PubMed

    Thurber, Kent; Tycko, Robert

    2016-03-01

    We describe novel instrumentation for low-temperature solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS), focusing on aspects of this instrumentation that have not been described in detail in previous publications. We characterize the performance of an extended interaction oscillator (EIO) microwave source, operating near 264GHz with 1.5W output power, which we use in conjunction with a quasi-optical microwave polarizing system and a MAS NMR probe that employs liquid helium for sample cooling and nitrogen gas for sample spinning. Enhancement factors for cross-polarized (13)C NMR signals in the 100-200 range are demonstrated with DNP at 25K. The dependences of signal amplitudes on sample temperature, as well as microwave power, polarization, and frequency, are presented. We show that sample temperatures below 30K can be achieved with helium consumption rates below 1.3l/h. To illustrate potential applications of this instrumentation in structural studies of biochemical systems, we compare results from low-temperature DNP experiments on a calmodulin-binding peptide in its free and bound states. PMID:26920835

  4. Dynamic nuclear polarization at 40 kHz magic angle spinning.

    PubMed

    Chaudhari, Sachin R; Berruyer, Pierrick; Gajan, David; Reiter, Christian; Engelke, Frank; Silverio, Daniel L; Copéret, Christophe; Lelli, Moreno; Lesage, Anne; Emsley, Lyndon

    2016-04-21

    DNP-enhanced solid-state NMR spectroscopy under magic angle spinning (MAS) is rapidly developing into a powerful analytical tool to investigate the structure of a wide range of solid materials, because it provides unsurpassed sensitivity gains. Most developments and applications of DNP MAS NMR were so far reported at moderate spinning frequencies (up to 14 kHz using 3.2 mm rotors). Here, using a 1.3 mm MAS DNP probe operating at 18.8 T and ∼100 K, we show that signal amplification factors can be increased by up to a factor two when using smaller volume rotors as compared to 3.2 mm rotors, and report enhancements of around 60 over a range of sample spinning rates from 10 to 40 kHz. Spinning at 40 kHz is also shown to increase (29)Si coherence lifetimes by a factor three as compared to 10 kHz, substantially increasing sensitivity in CPMG type experiments. The contribution of quenching effects to the overall sensitivity gain at very fast MAS is evaluated, and applications are reported on a functionalised mesostructured organic-inorganic material. PMID:27035630

  5. Devices and process for high-pressure magic angle spinning nuclear magnetic resonance

    DOEpatents

    Hoyt, David W; Sears, Jr., Jesse A; Turcu, Romulus V.F.; Rosso, Kevin M; Hu, Jian Zhi

    2014-04-08

    A high-pressure magic angle spinning (MAS) rotor is detailed that includes a high-pressure sample cell that maintains high pressures exceeding 150 bar. The sample cell design minimizes pressure losses due to penetration over an extended period of time.

  6. Research program in nuclear and solid state physics. [including pion absorption spectra and muon spin precession

    NASA Technical Reports Server (NTRS)

    1974-01-01

    The survey of negative pion absorption reactions on light and medium nuclei was continued. Muon spin precession was studied using an iron target. An impulse approximation model of the pion absorption process implied that the ion will absorb almost exclusively on nucleon pairs, single nucleon absorption being suppressed by energy and momentum conservation requirements. For measurements on both paramagnetic and ferromagnetic iron, the external magnetic field was supplied by a large C-type electromagnet carrying a current of about 100 amperes.

  7. Dipolar nuclear spin relaxation in liquids and plane fluids undergoing chemical reactions

    NASA Astrophysics Data System (ADS)

    Fries, P. H.

    We describe the correlated translational and rotational relative brownian motions of two reacting groups of atoms, alternatively bound and free, by the normalized solutions of a set of coupled diffusion equations. Under equilibrium conditions we calculate the spectral densities j(ω) characteristic of the fluctuations of the intermolecular dipolar coupling between spins of these diffusing groups of atoms. When ωτ << 1, where τ is the translational correlation time, the form of the spectral density j2(ω) in three-dimensional liquids is j2(0) - α3ω1/2. The coefficient α3 is independent of the molecular local order, of the diffusional rotation speed of the spin-carrying groups of atoms and of their association and dissociation rates. In plane fluids, when ωτ << 1, the spectral density j(0)(ω) may be written as -a2 ln (ωτ) where the dependence of a2 on the average relative distribution of the interacting spins varies with the rate of the chemical reactions. In both three- and two-dimensional fluids spectral densities show an ω-3/2 or ω-2 behaviour for ωτ >> 1 according to the magnitude of the association rate of the reacting groups of atoms. In liquid glycerol we analyse the low- and high-frequency limits of the experimental proton relaxation rate 1/T1 and 1/T1ρ measured by Harmon, Harmon and Burnett, and Lenk. We also discuss the proton spin-lattice relaxation times measured by Kleinberg and Silbernagel in layered intercalation compounds TiS2-NH3 and TaS2-NH3.

  8. Preparation of highly polarized nuclear spin systems using brute-force and low-field thermal mixing.

    PubMed

    Gadian, David G; Panesar, Kuldeep S; Linde, Angel J Perez; Horsewill, Anthony J; Köckenberger, Walter; Owers-Bradley, John R

    2012-04-28

    Over the years, several strategies have been developed for generating highly polarized nuclear spin systems, including dynamic nuclear polarization, optical pumping, and methods exploiting parahydrogen. Here, we present an alternative strategy, using an enhanced 'brute-force' approach (i.e. exposure to low temperatures and high applied magnetic fields). The main problem with this approach is that it may take an excessively long time for the nuclear polarization to approach thermal equilibrium at low temperatures, since nuclear relaxation becomes exceedingly slow due to the loss of molecular motion. We show that low-field thermal mixing can alleviate the problem by increasing the rate at which slowly-relaxing nuclei reach equilibrium. More specifically, we show that polarization can be transferred from a relatively rapidly relaxing (1)H reservoir to more slowly relaxing (13)C and (31)P nuclei. The effects are particularly dramatic for the (31)P nuclei, which in experiments at a temperature of 4.2 K and a field of 2 T show a 75-fold enhancement in their effective rate of approach to equilibrium, and an even greater (150-fold) enhancement in the presence of a relaxation agent. The mixing step is also very effective in terms of the amount of polarization transferred-70-90% of the maximum theoretical value in the experiments reported here. These findings have important implications for brute-force polarization, for the problem becomes one of how to relax the solvent protons rather than individual more slowly-relaxing nuclei of interest. This should be a much more tractable proposition, and offers the additional attraction that a wide range of nuclear species can be polarized simultaneously. We further show that the (1)H reservoir can be tapped repeatedly through a number of consecutive thermal mixing steps, and that this could provide additional sensitivity enhancement in solid-state NMR. PMID:22407281

  9. Identifying and Quantifying Actinide Radiation Damage in Ceramics with Radiological Magic-Angle Spinning Nuclear Magnetic Resonance

    SciTech Connect

    Farnan, Ian; Cho, Herman; Weber, William J.

    2007-07-01

    In the characterisation of amorphization or local disordering due to actinide radiation damage, nuclear magnetic resonance (NMR) spectroscopy is attractive because it is element specific and equally sensitive to local structure in crystalline and amorphous materials. Here, we have applied high-resolution solid-state NMR spectroscopy (magic-angle spinning) to radiation damaged natural minerals containing {sup 238}U/{sup 232}Th to determine the 'number fraction' of amorphous material (fa) through spin-counting techniques. In samples with a known alpha dose, the number of atoms displaced per alpha decay may be determined from an integration of the spectrum. A protocol for performing similar radiological magic-angle spinning experiments on plutonium containing ceramic samples with an activity of > 5 GBq is described. Results obtained have allowed data from ancient, radiation damaged mineral samples of ZrSiO{sub 4} ({sup 238}U/{sup 232}Th) to be compared with modern {sup 238}/{sup 239}Pu doped ceramic ZrSiO{sub 4} samples. The number of atomic displacements per alpha particle from {sup 239}Pu is similar to that for {sup 238}U/{sup 232}Th (4980 {+-} 300/{alpha}). At lower {alpha}-doses there are significant differences in the amorphous volume fraction (observed by density and X-ray diffraction) and the number fraction of displaced atoms (as measured by NMR) as a function of cumulative dose. These differences arise from local density considerations that manifest themselves in the local structure of the amorphous and crystalline phases. Using ab initio simulations of the damaged crystalline and amorphous regions, the magnetic response of these structures and hence the NMR shifts can be compared with experiment to reveal the nature of radiation induced changes occurring at the local scale. (authors)

  10. Nuclear magnetic relaxation induced by exchange-mediated orientational randomization: Longitudinal relaxation dispersion for a dipole-coupled spin-1/2 pair

    NASA Astrophysics Data System (ADS)

    Chang, Zhiwei; Halle, Bertil

    2013-10-01

    In complex biological or colloidal samples, magnetic relaxation dispersion (MRD) experiments using the field-cycling technique can characterize molecular motions on time scales ranging from nanoseconds to microseconds, provided that a rigorous theory of nuclear spin relaxation is available. In gels, cross-linked proteins, and biological tissues, where an immobilized macromolecular component coexists with a mobile solvent phase, nuclear spins residing in solvent (or cosolvent) species relax predominantly via exchange-mediated orientational randomization (EMOR) of anisotropic nuclear (electric quadrupole or magnetic dipole) couplings. The physical or chemical exchange processes that dominate the MRD typically occur on a time scale of microseconds or longer, where the conventional perturbation theory of spin relaxation breaks down. There is thus a need for a more general relaxation theory. Such a theory, based on the stochastic Liouville equation (SLE) for the EMOR mechanism, is available for a single quadrupolar spin I = 1. Here, we present the corresponding theory for a dipole-coupled spin-1/2 pair. To our knowledge, this is the first treatment of dipolar MRD outside the motional-narrowing regime. Based on an analytical solution of the spatial part of the SLE, we show how the integral longitudinal relaxation rate can be computed efficiently. Both like and unlike spins, with selective or non-selective excitation, are treated. For the experimentally important dilute regime, where only a small fraction of the spin pairs are immobilized, we obtain simple analytical expressions for the auto-relaxation and cross-relaxation rates which generalize the well-known Solomon equations. These generalized results will be useful in biophysical studies, e.g., of intermittent protein dynamics. In addition, they represent a first step towards a rigorous theory of water 1H relaxation in biological tissues, which is a prerequisite for unravelling the molecular basis of soft-tissue contrast in clinical magnetic resonance imaging.

  11. Frequency characteristics of a nuclear spin maser for the search for the electric dipole moment of 129Xe atom

    NASA Astrophysics Data System (ADS)

    Inoue, T.; Tsuchiya, M.; Furukawa, T.; Hayashi, H.; Nanao, T.; Yoshimi, A.; Uchida, M.; Matsuo, Y.; Asahi, K.

    2011-01-01

    Frequency characteristics of a 129Xe nuclear spin maser was studied, which is under development at Tokyo Institute of Technology for the search for a permanent electric dipole moment in diamagnetic 129Xe atom. Drifts in the solenoid current and cell temperature were found to be the most influential factors on the maser frequency. From correlation coefficient analysis, there seem to exist other origins of frequency fluctuation, such as phase drifts in the maser oscillation. In order to improve the stability of the maser frequency, the intensity of the pumping laser required to fully polarize 129Xe nuclei was evaluated. Construction of a polarization assessment system for 129Xe gas cells and development of a new scheme of current stabilization are also remarked.

  12. Laser spectroscopy of atoms in superfluid helium for the measurement of nuclear spins and electromagnetic moments of radioactive atoms

    NASA Astrophysics Data System (ADS)

    Fujita, T.; Furukawa, T.; Imamura, K.; Yang, X. F.; Hatakeyama, A.; Kobayashi, T.; Ueno, H.; Asahi, K.; Shimoda, T.; Matsuo, Y.

    2015-11-01

    A new laser spectroscopic method named "OROCHI (Optical RI-atom Observation in Condensed Helium as Ion catcher)" has been developed for deriving the nuclear spins and electromagnetic moments of low-yield exotic nuclei. In this method, we observe atomic Zeeman and hyperfine structures using laser-radio-frequency/microwave double-resonance spectroscopy. In our previous works, double-resonance spectroscopy was performed successfully with laser-sputtered stable atoms including non-alkali Au atoms as well as alkali Rb and Cs atoms. Following these works, measurements with 84-87Rb energetic ion beams were carried out in the RIKEN projectile fragment separator (RIPS). In this paper, we report the present status of OROCHI and discuss its feasibility, especially for low-yield nuclei such as unstable Au isotopes.

  13. The Conformation of NAD+ Bound to Lactate Dehydrogenase Determined by Nuclear Magnetic Resonance with Suppression of Spin Diffusion

    NASA Astrophysics Data System (ADS)

    Vincent, Sebastien J. F.; Zwahlen, Catherine; Post, Carol Beth; Burgner, John W.; Bodenhausen, Geoffrey

    1997-04-01

    We have reinvestigated the conformation of NAD+ bound to dogfish lactate dehydrogenase (LDH) by using an NMR experiment that allows one to exploit nuclear Overhauser effects to determine internuclear distances between pairs of protons, without perturbation of spin-diffusion effects from other protons belonging either to the cofactor or to the binding pocket of the enzyme. The analysis indicates that the structure of bound NAD+ is in accord with the conformation determined in the solid state by x-ray diffraction for the adenosine moiety, but deviates significantly from that of the nicotinamide. The NMR data indicate conformational averaging about the glycosidic bond of the nicotinamide nucleotide. In view of the strict stereospecificity of catalysis by LDH and the conformational averaging of bound NAD+ that we infer from solution-state NMR, we suggest that LDH binds the cofactor in both syn and anti conformations, but that binding interactions in the syn conformation are not catalytically productive.

  14. Spectrally resolved hyperfine interactions between polaron and nuclear spins in organic light emitting diodes: Magneto-electroluminescence studies

    SciTech Connect

    Crooker, S. A.; Kelley, M. R.; Martinez, N. J. D.; Nie, W.; Mohite, A.; Nayyar, I. H.; Tretiak, S.; Smith, D. L.; Liu, F.; Ruden, P. P.

    2014-10-13

    We use spectrally resolved magneto-electroluminescence (EL) measurements to study the energy dependence of hyperfine interactions between polaron and nuclear spins in organic light-emitting diodes. Using layered devices that generate bright exciplex emission, we show that the increase in EL emission intensity I due to small applied magnetic fields of order 100 mT is markedly larger at the high-energy blue end of the EL spectrum (ΔI/I ∼ 11%) than at the low-energy red end (∼4%). Concurrently, the widths of the magneto-EL curves increase monotonically from blue to red, revealing an increasing hyperfine coupling between polarons and nuclei and directly providing insight into the energy-dependent spatial extent and localization of polarons.

  15. Anti-symmetric spin-orbit force in the effective interaction for the shell model and its effect on nuclear structure

    SciTech Connect

    Tsunoda, N.; Shimizu, N.; Otsuka, T.; Suzuki, T.

    2011-05-06

    Anti-symmetric spin-orbit force (ALS) in the effective interaction for the shell model and its effect on nuclear structure is discussed. We investigate possible origins of the ALS and the effects on the level schemes of several nuclei.

  16. Magic angle spinning nuclear magnetic resonance apparatus and process for high-resolution in situ investigations

    DOEpatents

    Hu, Jian Zhi; Sears, Jr., Jesse A.; Hoyt, David W.; Mehta, Hardeep S.; Peden, Charles H. F.

    2015-11-24

    A continuous-flow (CF) magic angle sample spinning (CF-MAS) NMR rotor and probe are described for investigating reaction dynamics, stable intermediates/transition states, and mechanisms of catalytic reactions in situ. The rotor includes a sample chamber of a flow-through design with a large sample volume that delivers a flow of reactants through a catalyst bed contained within the sample cell allowing in-situ investigations of reactants and products. Flow through the sample chamber improves diffusion of reactants and products through the catalyst. The large volume of the sample chamber enhances sensitivity permitting in situ .sup.13C CF-MAS studies at natural abundance.

  17. Dynamic carbon 13 breath tests for the study of liver function and gastric emptying

    PubMed Central

    Bonfrate, Leonilde; Grattagliano, Ignazio; Palasciano, Giuseppe; Portincasa, Piero

    2015-01-01

    In gastroenterological practice, breath tests (BTs) are diagnostic tools used for indirect, non-invasive assessment of several pathophysiological metabolic processes, by monitoring the appearance in breath of a metabolite of a specific substrate. Labelled substrates originally employed radioactive carbon 14 (14C) and, more recently, the stable carbon 13 isotope (13C) has been introduced to label specific substrates. The ingested 13C-substrate is metabolized, and exhaled 13CO2 is measured by mass spectrometry or infrared spectroscopy. Some 13C-BTs evaluate specific (microsomal, cytosolic, and mitochondrial) hepatic metabolic pathways and can be employed in liver diseases (i.e. simple liver steatosis, non-alcoholic steato-hepatitis, liver fibrosis, cirrhosis, hepatocellular carcinoma, drug and alcohol effects). Another field of clinical application for 13C-BTs is the assessment of gastric emptying kinetics in response to liquids (13C-acetate) or solids (13C-octanoic acid in egg yolk or in a pre-packed muffin or the 13C-Spirulina platensis given with a meal or a biscuit). Studies have shown that 13C-BTs, used for gastric emptying studies, yield results that are comparable to scintigraphy and can be useful in detecting either delayed- (gastroparesis) or accelerated gastric emptying or changes of gastric kinetics due to pharmacological effects. Thus, 13C-BTs represent an indirect, cost-effective and easy method of evaluating dynamic liver function and gastric kinetics in health and disease, and several other potential applications are being studied. PMID:25339354

  18. Carbon-13 variations in fluids from the Cerro Prieto geothermal system

    SciTech Connect

    Janik, C.J.; Nehring, N.L.; Huebner, M.A.; Truesdell, A.H.

    1982-08-10

    The carbon isotope compositions of CO/sub 2/ in steam from Cerro Prieto production well have been measured for 1977, 1979, and 1982. Variations in the delta/sup 13/C values are caused by production-related changes in the chemical and physical parameters of the geothermal system. In 1977, most CO/sub 2/ in the reservoir was isotopically light (delta/sup 13/C = -6.4 +/- 0.4). Heavier CO/sub 2/ was produced from wells in the center of the field (M5,M26,M27) due to deposition of isotopically light calcite caused by near-well boiling. In 1979 nearly all well showed relatively heavy CO/sub 2/, probably due to expansion of aquifer boiling and calcite precipitation. In 1982, many wells in the central part of the field were shut in. The amount of drawndown decreased and as temperatures and pressures near the wells increased, the boiling zones collapsed. The CO/sub 2/ in the fluid then exchanged with the precipitated calcite and became isotopically lighter. The sensitivity of carbon isotopes to calcite precipitations caused by aquifer boiling and to reequilibration with this deposited calcite upon decrease of boiling suggests use as an indicator of these aquifer processes. Surficial CO/sub 2/ of thermal origin was collected in 1981. Generally, the carbon-13 contents were close to CO/sub 2/ from production wells except for high-temperature mud pots and fumaroles containing isotopically light CO/sub 2/ derived from near surface alteration of organic matter.

  19. Dynamic carbon 13 breath tests for the study of liver function and gastric emptying.

    PubMed

    Bonfrate, Leonilde; Grattagliano, Ignazio; Palasciano, Giuseppe; Portincasa, Piero

    2015-02-01

    In gastroenterological practice, breath tests (BTs) are diagnostic tools used for indirect, non-invasive assessment of several pathophysiological metabolic processes, by monitoring the appearance in breath of a metabolite of a specific substrate. Labelled substrates originally employed radioactive carbon 14 ((14)C) and, more recently, the stable carbon 13 isotope ((13)C) has been introduced to label specific substrates. The ingested (13)C-substrate is metabolized, and exhaled (13)CO2 is measured by mass spectrometry or infrared spectroscopy. Some (13)C-BTs evaluate specific (microsomal, cytosolic, and mitochondrial) hepatic metabolic pathways and can be employed in liver diseases (i.e. simple liver steatosis, non-alcoholic steato-hepatitis, liver fibrosis, cirrhosis, hepatocellular carcinoma, drug and alcohol effects). Another field of clinical application for (13)C-BTs is the assessment of gastric emptying kinetics in response to liquids ((13)C-acetate) or solids ((13)C-octanoic acid in egg yolk or in a pre-packed muffin or the (13)C-Spirulina platensis given with a meal or a biscuit). Studies have shown that (13)C-BTs, used for gastric emptying studies, yield results that are comparable to scintigraphy and can be useful in detecting either delayed- (gastroparesis) or accelerated gastric emptying or changes of gastric kinetics due to pharmacological effects. Thus, (13)C-BTs represent an indirect, cost-effective and easy method of evaluating dynamic liver function and gastric kinetics in health and disease, and several other potential applications are being studied. PMID:25339354

  20. Carbon-13 and tin-119 relaxation studies of some axially symmetrical organotin compounds

    NASA Astrophysics Data System (ADS)

    Chapelle, S.; Granger, P.

    We have studied a variety of axially symmetrical tin compounds by 119Sn and 13C NMR. Tin was observed at two field strengths and, except for Ph 3SnCl, T1 is field independent and governed mainly by spin-rotation. A chemical-shift anisotropy of 136 ppm is observed for 119Sn in Ph 3SnCl. Deverell's relationship provides a good estimate of the values of the spin-rotational constants and the theory of Woessner, Snowden, and Huntress leads to the values of the rotational diffusion constants.

  1. Nuclear magnetic resonance data of CHF3

    NASA Astrophysics Data System (ADS)

    Kalinowski, H.-O.; Kumar, M.; Gupta, V.; Gupta, R.

    This document is part of Part 1 `Aliphatic Compounds' of Subvolume D 'Chemical Shifts and Coupling Constants for Carbon-13' of Landolt-Brnstein III/35 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'.

  2. Applications of carbon-13 and sodium-23 NMR in the study of plants, animal, and human cells

    SciTech Connect

    Sillerud, L.O.; Heyser, J.W.; Han, C.H.; Bitensky, M.W.

    1984-01-01

    Carbon-13 and sodium-23 NMR have been applied to the study of a variety of plant, animal and human cell types. Sodium NMR, in combination with dysprosium shift reagents, has been used to monitor sodium transport kinetics in salt-adapted, and non-adapted cells of P. milliaceum and whole D. spicata plants. The sodium content of human erythrocytes and leukemic macrophages was measured. Carbon-13 NMR was used to determine the structure and metabolism of rat epididymal fat pad adipocytes in real time. Insulin and isoproterenol-stimulated triacylglycerol turnover could be monitored in fat cell suspensions. (1-/sup 13/C) glucose was used as a substrate to demonstrate futile metabolic cycling from glucose to glycerol during lypolysis. Cell wall polysaccharide synthesis was followed in suspensions of P. milliaceum cells using (1-/sup 13/C) glucose as a precursor. These results illustrate the wide range of living systems which are amenable to study with NMR. 14 refs., 21 figs.

  3. Oscillator strengths and radiative decay rates for spin-changing S-P transitions in helium: finite nuclear mass effects

    NASA Astrophysics Data System (ADS)

    Morton, Donald C.; Schulhoff, Eva E.; Drake, G. W. F.

    2015-12-01

    We have calculated the electric dipole (E1) and magnetic quadrupole (M2) oscillator strengths and spontaneous decay rates for 24 spin-changing transitions of atomic helium. We included the effects of the finite nuclear mass and the anomalous magnetic moment of the electron augmented by the recently derived Pachucki term. The specific transitions for 4He are n{ }1{{{S}}}0-{n}\\prime { }3{{{P}}}{1,2} and n{ }3{{{S}}}1-{n}\\prime { }1{{{P}}}1 with n,{n}\\prime ≤slant 3 and n≤slant 10 for {n}\\prime =n. For the E1 calculations we used the Breit approximation and pseudostate expansions to perform the perturbation sums over intermediate states in both the length and velocity gauge as a check on both numerical accuracy and validity of the transition operators. The corrections for the nuclear mass and the electron anomaly tend to cancel, indicating that if one is included, then so should be the other. The tables give mass- and anomaly-dependent coefficients permitting the easy generation of results for the other isotopes of helium.

  4. Nuclear Spin Relaxation and Water Self-diffusion in Hardening Magnesium Oxychloride Cement

    NASA Astrophysics Data System (ADS)

    Nestle, Nikolaus; Galvosas, Petrik; Zimmermann, Christian; Dakkouri, Marwan; Kärger, Jörg

    2001-08-01

    In this contribution, we report the results of NMR studies of the behaviour of water in a hydrating Sorel cement paste with a composition close to the stoichiometric optimum. Both the transverse spin-relaxation behaviour and water self-diffusion were studied in two separate experiments performed on samples on the basis of the same formulation. While there is a very strong initial decrease in the transverse relaxation time of the water in the paste, the diffusion coefficient is found to decrease mainly at later times of the hydration process where the decrease of the transverse relaxation time has already strongly slowed down. After about 6 h of the hardening process, the signal intensity available for a pulsed gradient diffusometry experiment is not sufficient any more for reliable measurements of the diffusion coefficients

  5. Impact of pairing correlations on the orientation of the nuclear spin

    NASA Astrophysics Data System (ADS)

    Zhao, P. W.; Zhang, S. Q.; Meng, J.

    2015-09-01

    For the first time, the tilted axis cranking covariant density functional theory with pairing correlations has been formulated and implemented in a fully self-consistent and microscopic way to investigate the evolution of the spin axis and the pairing effects in rotating triaxial nuclei. The measured energy spectrum and transition probabilities for the 135Nd yrast band are reproduced well without any ad hoc renormalization factors when pairing effects are taken into account. A transition from collective to chiral rotation has been demonstrated. It is found that pairing correlations introduce additional admixtures in the single-particle orbitals, and, thus, influence the structure of tilted axis rotating nuclei by reducing the magnitude of the proton and neutron angular momenta while merging their direction.

  6. Effect of nuclear spin on chemical reactions and internal molecular rotation

    SciTech Connect

    Sterna, L.L.

    1980-12-01

    Part I of this dissertation is a study of the magnetic isotope effect, and results are presented for the separation of /sup 13/C and /sup 12/C isotopes. Two models are included in the theoretical treatment of the effect. In the first model the spin states evolve quantum mechanically, and geminate recombination is calculated by numerically integrating the collision probability times the probability the radical pair is in a singlet state. In the second model the intersystem crossing is treated via first-order rate constants which are average values of the hyperfine couplings. Using these rate constants and hydrodynamic diffusion equations, an analytical solution, which accounts for all collisions, is obtained for the geminate recombination. The two reactions studied are photolysis of benzophenone and toluene and the photolytic decomposition of dibenzylketone (1,3-diphenyl-2-propanone). No magnetic isotope effect was observed in the benzophenone reaction. /sup 13/C enrichment was observed for the dibenzylketone reaction, and this enrichment was substantially enhanced at intermediate viscosities and low temperatures. Part II of this dissertation is a presentation of theory and results for the use of Zeeman spin-lattice relaxation as a probe of methyl group rotation in the solid state. Experimental results are presented for the time and angular dependences of rotational polarization, the methyl group magnetic moment, and methyl-methyl steric interactions. The compounds studied are 2,6-dimethylphenol, methyl iodide, 1,4,5,8-tetramethylanthracene, 1,4,5,8-tetramethylnaphthalene, 1,2,4,5-tetramethylbenzene, and 2,3-dimethylmaleicanhydride.

  7. Presence de Carbone-13 dans les elements combustibles de type (U,Pu)O 2 irradies en reacteur rapide

    NASA Astrophysics Data System (ADS)

    Kryger, Bernard; Hagemann, Robert

    1982-06-01

    Du carbone-13 produit par la réaction de capture neutronique 168O + 10n → 136C + 42He se forme dans les combustibles de type oxyde irradiés en neutrons rapides. Cette réaction, dont le seuil d'énergie se situe à 2.35 MeV, conduit à la formation d'une quantité de carbone-13 qui peut varier notablement suivant le spectre neutronique du réacteur (entre 20 et 40 × 10 -6g 13C/g (U,Pu)O 2 pour une fluence de 2 × 10 23 n/cm 2). DES mesures effectuées sur le combustible et la gaine par spectrométrie de masse après irradiation montrent qu'une fraction égale ou supérieure à la moitié du carbone-13 produit dans l'oxyde peut être transférée dans la gaine. Un tel comportement nous fait considérer le carbone-13 comme un véritable marqueur du carbone plus généralement contenu dans l'oxyde et, à ce titre, la détection de cet isotope devrait contribuer à élucider tout particulièrement les mécanismes de carburation de la gaine par les combustibles (U,Pu)O 2 des réacteurs surgénérateurs.

  8. Observation of satellite signals due to scalar coupling to spin-1/2 isotopes in solid-state nuclear magnetic resonance spectroscopy

    NASA Astrophysics Data System (ADS)

    Iuga, Adriana; Iuga, Dinu; Cross, Albert R.; Gerken, Michael; Hazendonk, Paul

    2007-02-01

    A method is introduced to select the signal from a spin-1/2 nucleus I specifically bound to another spin-1/2 nucleus S for solid-state magic angle spinning nuclear magnetic resonance (NMR) spectroscopy via correlation through the heteronuclear J coupling. This experiment is analogous to the bilinear rotation decoupling (BIRD) sequence in liquid-state NMR spectroscopy which selects for signals from H1 directly bound to C13. The spin dynamics of this modified BIRD experiment is described using the product-operator formalism, where experimental considerations such as rotor synchronization and the effect of large chemical shielding anisotropies on I and S are discussed. Two experiments are proposed that accommodate large chemical shielding anisotropies on S: (1) by stepping the inversion pulse frequency through the entire S spectral range or (2) by adiabatically inverting the S spins. Both these experiments are shown to successfully select the signal of F19 bound to Xe129 in XeF+ salts, removing the contributions from isotopomers containing non-spin-1/2 Xe isotopes. The feasibility in obtaining isotope-selective F19 spectra of inorganic fluoride compounds is discussed, and further modifications are proposed to expand the application to other chemical systems.

  9. Cost-effectiveness of the Carbon-13 Urea Breath Test for the Detection of Helicobacter Pylori

    PubMed Central

    Masucci, L; Blackhouse, G; Goeree, R

    2013-01-01

    Objectives This analysis aimed to evaluate the cost-effectiveness of various testing strategies for Helicobacter pylori in patients with uninvestigated dyspepsia and to calculate the budgetary impact of these tests for the province of Ontario. Data Sources Data on the sensitivity and specificity were obtained from the clinical evidence-based analysis. Resource items were obtained from expert opinion, and costs were applied on the basis of published sources as well as expert opinion. Review Methods A decision analytic model was constructed to compare the costs and outcomes (false-positive results, false-negative results, and misdiagnoses avoided) of the carbon-13 (13C) urea breath test (UBT), enzyme-linked immunosorbent assay (ELISA) serology test, and a 2-step strategy of an ELISA serology test and a confirmatory 13C UBT based on the sensitivity and specificity of the tests and prevalence estimates. Results The 2-step strategy is more costly and more effective than the ELISA serology test and results in $210 per misdiagnosis case avoided. The 13C UBT is dominated by the 2-step strategy, i.e., it is more costly and less effective. The budget impact analysis indicates that it will cost $7.9 million more to test a volume of 129,307 patients with the 13C UBT than with ELISA serology, and $4.7 million more to test these patients with the 2-step strategy. Limitations The clinical studies that were pooled varied in the technique used to perform the breath test and in reference standards used to make comparisons with the breath test. However, these parameters were varied in a sensitivity analysis. The economic model was designed to consider intermediate outcomes only (i.e., misdiagnosed cases) and was not a complete model with final patient outcomes (e.g., quality-adjusted life years). Conclusions Results indicate that the 2-step strategy could be economically attractive for the testing of H. pylori. However, testing with the 2-step strategy will cost the Ministry of Health and Long-Term Care $4.7 million more than with the ELISA serology test. PMID:24228083

  10. Mineral Carbonation in Wet Supercritical CO2: An in situ High-Pressure Magic Angle Spinning Nuclear Magnetic Resonance Study

    NASA Astrophysics Data System (ADS)

    Turcu, R. V.; Hoyt, D. H.; Sears, J. A.; Rosso, K. M.; Felmy, A. R.; Hu, J. Z.

    2011-12-01

    Understanding the mechanisms and kinetics of mineral carbonation reactions relevant to sequestering carbon dioxide as a supercritical fluid (scCO2) in geologic formations is crucial for accurately predicting long-term storage risks. In situ probes that provide molecular-level information at geologically relevant temperatures and pressures are highly desirable and challenging to develop. Magic angle spinning nuclear magnetic resonance (MAS NMR) is a powerful tool for obtaining detailed molecular structure and dynamics information of a system regardless whether the system is in a solid, a liquid, a gaseous, a supercritical state, or a mixture thereof. However, MAS NMR under scCO2 conditions has never been realized due to the tremendous technical difficulties of achieving and maintaining high pressure within a fast spinning MAS sample rotor. In this work, we report development of a unique high pressure MAS NMR capability capable of handling fluid pressure exceeding 170 bars and temperatures up to 80°C, and its application to mineral carbonation in scCO2 under geologically relevant temperatures and pressures. Mineral carbonation reactions of the magnesium silicate mineral forsterite and the magnesium hydroxide brucite reacted with scCO2 (up to 170 bar) and containing variable content of H2O (at, below, and above saturation in scCO2) were investigated at 50 to 70°C. In situ 13C MAS NMR spectra show peaks corresponding to the reactants, intermediates, and the magnesium carbonation products in a single spectrum. For example, Figure 1 shows the reaction dynamics, i.e., the formation and conversion of reaction intermediates, i.e., HCO3- and nesquehonite, to magnesite as a function of time at 70°C. This capability offers a significant advantage over traditional ex situ 13C MAS experiments on similar systems, where, for example, CO2 and HCO3- are not directly observable.

  11. David Dennison, the specific heat of hydrogen, and the discovery of nuclear spin

    NASA Astrophysics Data System (ADS)

    Gearhart, Clayton

    2008-04-01

    The specific heat of hydrogen gas at low temperatures, first measured by Arnold Eucken in 1912, decreases sharply as the two rotational degrees of freedom freeze out. The ``old quantum theory'' could never explain this behavior satisfactorily, despite persistent efforts. Then in 1926, Heisenberg showed that in the new quantum mechanics, identical particles must have either symmetric or antisymmetric wave functions, and were the key to the spectrum of helium. Friedrich Hund first applied this concept to the rotational specific heat of hydrogen, with limited success. An experimental breakthrough came in 1926, when for the first time, spectral lines involving the ground state of molecular hydrogen were found in the far ultraviolet. Further measurements by the Japanese spectroscopist Takeo Hori led to a moment of inertia for molecular hydrogen more than double earlier estimates. Using this result, the American physicist David Dennison devised the modern theory in 1927, and in the process, found persuasive evidence for proton spin. Most of these actors were at Bohr's institute in Copenhagen in 1926--27; their interaction plays a central role in this story.

  12. Observable effects of mechanical stress induced by sample spinning in solid state nuclear magnetic resonance.

    PubMed

    Jochum, M; Werner-Zwanziger, U; Zwanziger, J W

    2008-02-01

    The stress-induced change in chemical shielding induced by sample spinning is measured and interpreted theoretically. By considering the rotating sample as an elastic body in the plane-strain approximation, the internal stress field as a function of sample size, rotation frequency, and elastic constants is determined. This stress field and the dependence of chemical shielding on strain, as determined by first-principles calculations, are combined to predict the shielding dependence on rotation frequency under isothermal conditions in single crystal gallium phosphide. The prediction is in good qualitative agreement with the experiment. Little to no effect is detected in powder samples of both gallium phosphide and copper iodide, and it is argued that this follows from the stress distribution in granular material, as opposed to bulk crystals. Finally, the temperature and pressure dependence of the chemical shielding is estimated from these considerations and found consistently to underestimate the experimental values, indicating the importance of finite-temperature anharmonic effects even in very simple solids. PMID:18266421

  13. Mechanism of nuclear spin-lattice relaxation and its field dependence for ultraslow atomic motion

    SciTech Connect

    Mefed, A. E.

    2008-10-15

    The contribution of ultraslow self-diffusion of polycrystalline benzene molecules to the spin-lattice relaxation of protons is studied as a function of effective magnetic field H{sub 2} in a doubly rotating frame (DRF). Proton relaxation time T{sub 1{rho}}{sub {rho}} is measured by direct recording of NMR in a rotating frame (RF). The effective fields have a 'magic' orientation corresponding to angles arccos(1/{radical}3) in the RF and {pi}/2 in the DRF so that the secular part of the dipole-dipole interactions of protons is suppressed in two orders of perturbation theory, while the nonsecular part becomes predominant. It is found that the diffusion contribution of benzene molecules to proton relaxation time T{sub 1{rho}}{sub {rho}} is a linear function of the square of field H{sub 2} and exhibits all peculiarities typical of the model of strong collisions generalized to only fluctuating nonsecular dipole interactions in fields exceeding the local field. This means that the model can also be employed in the given conditions. It is shown that perfect agreement with such a dependence can also be obtained in the model of weak collisions if we take into account the concept of the locally effective quantization field, whose magnitude and direction are controlled by the vector sum of field H{sub 2}, and the nonsecular local field perpendicular to it.

  14. Nuclear spin hyperpolarization of the solvent using signal amplification by reversible exchange (SABRE).

    PubMed

    Moreno, Karlos X; Nasr, Khaled; Milne, Mark; Sherry, A Dean; Goux, Warren J

    2015-08-01

    Here we report the polarization of the solvent OH protons by SABRE using standard iridium-based catalysts under slightly acidic conditions. Solvent polarization was observed in the presence of a variety of structurally similar N-donor substrates while no solvent enhancement was observed in the absence of substrate or para-hydrogen (p-H2). Solvent polarization was sensitive to the polarizing field and catalyst:substrate ratio in a manner similar to that of substrate protons. SABRE experiments with pyridine-d5 suggest a mechanism where hyperpolarization is transferred from the free substrate to the solvent by chemical exchange while measured hyperpolarization decay times suggest a complimentary mechanism which occurs by direct coordination of the solvent to the catalytic complex. We found the solvent hyperpolarization to decay nearly 3 times more slowly than its characteristic spin-lattice relaxation time suggesting that the hyperpolarized state of the solvent may be sufficiently long lived (∼20s) to hyperpolarize biomolecules having exchangeable protons. This route may offer future opportunities for SABRE to impact metabolic imaging. PMID:26037136

  15. Nuclear spin hyperpolarization of the solvent using signal amplification by reversible exchange (SABRE)

    NASA Astrophysics Data System (ADS)

    Moreno, Karlos X.; Nasr, Khaled; Milne, Mark; Sherry, A. Dean; Goux, Warren J.

    2015-08-01

    Here we report the polarization of the solvent OH protons by SABRE using standard iridium-based catalysts under slightly acidic conditions. Solvent polarization was observed in the presence of a variety of structurally similar N-donor substrates while no solvent enhancement was observed in the absence of substrate or para-hydrogen (p-H2). Solvent polarization was sensitive to the polarizing field and catalyst:substrate ratio in a manner similar to that of substrate protons. SABRE experiments with pyridine-d5 suggest a mechanism where hyperpolarization is transferred from the free substrate to the solvent by chemical exchange while measured hyperpolarization decay times suggest a complimentary mechanism which occurs by direct coordination of the solvent to the catalytic complex. We found the solvent hyperpolarization to decay nearly 3 times more slowly than its characteristic spin-lattice relaxation time suggesting that the hyperpolarized state of the solvent may be sufficiently long lived (∼20 s) to hyperpolarize biomolecules having exchangeable protons. This route may offer future opportunities for SABRE to impact metabolic imaging.

  16. Probing the formation and evolution of comets via nuclear spin temperatures of C_2H_6, CH_3OH, CH_4, NH_3, and H_2O

    NASA Astrophysics Data System (ADS)

    Villanueva, G.; Mumma, M.; Bonev, B.; DiSanti, M.; Paganini, L.; Magee-Sauer, K.; Gibb, E.

    2014-07-01

    Comets are true remnants of our primordial Solar System, and provide unique clues to its formation and evolution, including the delivery of organics and water to our planet. A key indicator stored in the molecular structure of the nuclear ices is the spin temperature (T_{spin}), derived from spin-isomeric ratios (R_{spin}, e.g., ortho/para). At the time when cometary ices formed, the prevailing temperature defined the relative abundance of the different spin-isomeric species, and herewith R_{spin} and T_{spin} are normally treated as ''remnant thermometers'' probing the formation environments of cometary molecules. Radiative and collisional transitions between the ortho and para states are strongly forbidden and herewith this indicator is preserved over time. Most of our knowledge of this indicator comes from the measurements of the ortho-para ratios in water and NH_2 (a proxy for ammonia), suggesting a common T_{spin} near 30 K. This information is based on a restricted sample of comets, and the measurements are particularly sensitive to the molecular modeling technique and adopted spectral database. Here, we present new methodologies for extracting spin temperatures from ethane (C_2H_6), methane (CH_4), and methanol (CH_3OH), and advanced new models for ortho/para water (H_2O) and ammonia (NH_3). Our H_2O analysis is based on the most complete fluorescence radiative-transfer model to date, which incorporates 1,200 million transitions including those originating from high-energy levels that are activated in comets via a non-resonant cascade. In a similar fashion, we developed non-resonant fluorescence models for NH_3 and HCN, and quantum-band models for the ν_7 band of C_2H_6 and ν_3 band of CH_3OH. All models respect spin-symmetry non-conversion radiative rules, and make use of a realistic solar spectrum for the computation of fluorescence pumps. We applied these new methods to derive spin-isomeric ratios for H_2O, CH_4, C_2H_6, CH_3OH, and NH_3 from three high- quality cometary datasets: 1) C/2007 W1 (Boattini), 2) C/2001 A2 (LINEAR), and 3) 8P/Tuttle. We compare our results to the measured organic compositions for these comets, and present possible formation and evolution scenarios.

  17. Mesoporous Silica Nanoparticles Loaded with Surfactant: Low Temperature Magic Angle Spinning 13C and 29Si NMR Enhanced by Dynamic Nuclear Polarization

    SciTech Connect

    Lafon, Olivier; Thankamony, Aany S. Lilly; Kokayashi, Takeshi; Carnevale, Diego; Vitzthum, Veronika; Slowing, Igor I.; Kandel, Kapil; Vezin, Herve; Amoureux, Jean-Paul; Bodenhausen, Geoffrey; Pruski, Marek

    2012-12-21

    We show that dynamic nuclear polarization (DNP) can be used to enhance NMR signals of 13C and 29Si nuclei located in mesoporous organic/inorganic hybrid materials, at several hundreds of nanometers from stable radicals (TOTAPOL) trapped in the surrounding frozen disordered water. The approach is demonstrated using mesoporous silica nanoparticles (MSN), functionalized with 3-(N-phenylureido)propyl (PUP) groups, filled with the surfactant cetyltrimethylammonium bromide (CTAB). The DNP-enhanced proton magnetization is transported into the mesopores via 1H1H spin diffusion and transferred to rare spins by cross-polarization, yielding signal enhancements ?on/off of around 8. When the CTAB molecules are extracted, so that the radicals can enter the mesopores, the enhancements increase to ?on/off ? 30 for both nuclei. A quantitative analysis of the signal enhancements in MSN with and without surfactant is based on a one-dimensional proton spin diffusion model. The effect of solvent deuteration is also investigated.

  18. The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy

    NASA Astrophysics Data System (ADS)

    Khodov, I. A.; Efimov, S. V.; Klochkov, V. V.; Batista de Carvalho, L. A. E.; Kiselev, M. G.

    2016-02-01

    Two-dimensional nuclear Overhauser effect spectroscopy is applied to the elucidation of conformation distribution of small molecules in solution. An essential influence of the nonlinear multistep magnetization transfer (spin diffusion) on the NMR-based analysis of conformers distribution for small druglike molecules in solution was revealed. Therefore, the spin diffusion should be eliminated from the obtained NMR data in order to obtain accurate results. Efficiency of QUIET-NOESY spectroscopy in solving the problem of accurate determination of inter-proton distances in a small molecule was shown in a study of ibuprofen. Although it requires much experimental time, this technique was found to be helpful to solve the spin diffusion problem.

  19. Core-valence Gaussian basis sets of double and triple zeta quality for Li to Ar. Applications in calculations of indirect nuclear spin-spin coupling constants

    NASA Astrophysics Data System (ADS)

    de Oliveira, P. J. P.; Gomes, M. S.; Pires, J. M.

    2012-09-01

    In this Letter we extend the XZP basis sets (X = D and T) developed by Jorge et al. for Li-Ar atoms with the tight functions and optimize these functions using the criterion of maximizing the core correlation energy (CCE) developed by Woon and Dunning. The basis sets generated with this method were designated as CXZP. Our results showed CCE of the CXZP sets compared to the XZP sets were between 153 and 240 millihartrees (for Na-Ar). Applications in calculations of NMR indirect spin-spin coupling constants at the B3LYP and SOPPA levels were performed.

  20. Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides.

    PubMed

    Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth

    2015-08-11

    We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor. PMID:26574455

  1. Evaluation of nitrogen nuclear hyperfine and quadrupole coupling parameters for the proximal imidazole in myoglobin-azide, -cyanide, and -mercaptoethanol complexes by electron spin echo envelope modulation spectroscopy.

    PubMed

    Magliozzo, R S; Peisach, J

    1993-08-24

    Electron spin echo envelope modulation (ESEEM) spectroscopy and computer simulation of spectra has been used to evaluate the nitrogen nuclear hyperfine and quadrupole coupling parameters for the proximal imidazole nitrogen directly coordinated to iron in three low-spin heme complexes, myoglobin-azide, -cyanide, and -mercaptoethanol (MbN3, MbCN, and MbRS). The variability in the weak electron-nuclear coupling parameters reveals the electronic flexibility within the heme group that depends on properties of the exogenous ligands. For example, the isotropic component of the nitrogen nuclear hyperfine coupling ranges from 4.4 MHz for MbN3 to 2.2 MHz for both MbCN and MbRS. The weaker coupling in MbCN and MbRS is taken as evidence for delocalization of unpaired electron spin from iron into the exogenous anionic ligands. The value of e2Qq, the nuclear quadrupole coupling constant for the axial imidazole nitrogen in MbCN and MbRS, was 2.5 MHz but was significantly larger, 3.2 MHz, in MbN3. This large value is considered evidence for a weakened sigma bond between the proximal imidazole and ferric iron in this form, and for a feature contributing to the origin of the high spin-low spin equilibrium exhibited by MbN3 [Beetlestone, J., & George, P. (1964) Biochemistry 5, 707-714]. The ESEEM results have allowed a correlation to be made between the orientation of the g tensor axes, the orientation of the p-pi orbital of the proximal imidazole nitrogen, and sigma- and pi-bonding features of the axial ligands. Furthermore, the proximal imidazole is suggested to act as a pi-acceptor in low-spin heme complexes in order to support strong sigma electron donation from the lone pair orbital to iron. An evaluation of the nitrogen nuclear hyperfine coupling parameters for the porphyrin pyrrole sites in MbRS reveals a large inequivalence in isotropic components consistent with an orientation of rhombic axes (and g tensor axes) that eclipses the Fe-Npyrrole vector directions. PMID:8395204

  2. Using Bio-Functionalized Magnetic Nanoparticles and Dynamic Nuclear Magnetic Resonance to Characterize the Time-Dependent Spin-Spin Relaxation Time for Sensitive Bio-Detection

    PubMed Central

    Liao, Shu-Hsien; Chen, Kuen-Lin; Wang, Chun-Min; Chieh, Jen-Jie; Horng, Herng-Er; Wang, Li-Min; Wu, C. H.; Yang, Hong-Chang

    2014-01-01

    In this work, we report the use of bio-functionalized magnetic nanoparticles (BMNs) and dynamic magnetic resonance (DMR) to characterize the time-dependent spin-spin relaxation time for sensitive bio-detection. The biomarkers are the human C-reactive protein (CRP) while the BMNs are the anti-CRP bound onto dextran-coated Fe3O4 particles labeled as Fe3O4-antiCRP. It was found the time-dependent spin-spin relaxation time, T2, of protons decreases as time evolves. Additionally, the ΔT2 of of protons in BMNs increases as the concentration of CRP increases. We attribute these to the formation of the magnetic clusters that deteriorate the field homogeneity of nearby protons. A sensitivity better than 0.1 μg/mL for assaying CRP is achieved, which is much higher than that required by the clinical criteria (0.5 mg/dL). The present MR-detection platform shows promise for further use in detecting tumors, viruses, and proteins. PMID:25397920

  3. Detection of a Spin-Triplet Superconducting Phase in Oriented Polycrystalline U2PtC2 Samples Using 195Pt Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Mounce, A. M.; Yasuoka, H.; Koutroulakis, G.; Ni, N.; Bauer, E. D.; Ronning, F.; Thompson, J. D.

    2015-03-01

    Nuclear magnetic resonance (NMR) measurements on the 195Pt nucleus in an aligned powder of the moderately heavy-fermion material U2PtC2 are consistent with spin-triplet pairing in its superconducting state. Across the superconducting transition temperature and to much lower temperatures, the NMR Knight shift is temperature independent for field both parallel and perpendicular to the tetragonal c axis, expected for triplet equal-spin pairing superconductivity. The NMR spin-lattice relaxation rate 1 /T1, in the normal state, exhibits characteristics of ferromagnetic fluctuations, compatible with an enhanced Wilson ratio. In the superconducting state, 1 /T1 follows a power law with temperature without a coherence peak giving additional support that U2PtC2 is an unconventional superconductor. Bulk measurements of the ac susceptibility and resistivity indicate that the upper critical field exceeds the Pauli limiting field for spin-singlet pairing and is near the orbital limiting field, an additional indication for spin-triplet pairing.

  4. Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal (15)N2-diazirine molecular tags.

    PubMed

    Theis, Thomas; Ortiz, Gerardo X; Logan, Angus W J; Claytor, Kevin E; Feng, Yesu; Huhn, William P; Blum, Volker; Malcolmson, Steven J; Chekmenev, Eduard Y; Wang, Qiu; Warren, Warren S

    2016-03-01

    Conventional magnetic resonance (MR) faces serious sensitivity limitations which can be overcome by hyperpolarization methods, but the most common method (dynamic nuclear polarization) is complex and expensive, and applications are limited by short spin lifetimes (typically seconds) of biologically relevant molecules. We use a recently developed method, SABRE-SHEATH, to directly hyperpolarize (15)N2 magnetization and long-lived (15)N2 singlet spin order, with signal decay time constants of 5.8 and 23 minutes, respectively. We find >10,000-fold enhancements generating detectable nuclear MR signals that last for over an hour. (15)N2-diazirines represent a class of particularly promising and versatile molecular tags, and can be incorporated into a wide range of biomolecules without significantly altering molecular function. PMID:27051867

  5. Spin-polarized /sup 3/He nuclear targets and metastable /sup 4/He atoms by optical pumping with a tunable, Nd:YAP laser

    SciTech Connect

    Bohler, C.L.; Schearer, L.D.; Leduc, M.; Nacher, P.J.; Zachorowski, L.; Milner, R.G.; McKeown, R.D.; Woodward, C.E.

    1988-04-15

    Several Nd:YAP lasers were constructed which could be broadly tuned in the 1083-nm region which includes the helium 2/sup 3/S-2/sup 3/P transition, using a Lyot filter and thin, uncoated etalons within the laser cavity. 1 W of power could be extracted at 1083 nm through a 1% transmitting output coupler. This laser beam was used to optically pump metastable /sup 4/He and /sup 3/He 2/sup 3/S helium atoms in a weak discharge cell, spin polarizing the metastable ensemble. In a /sup 3/He cell the polarization is transferred to the nuclear spin system. A /sup 3/He target cell at 0.3 Torr was polarized to 52% in a few minutes. We describe the application of this system to the design of polarized targets for experiments in nuclear physics.

  6. Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal 15N2-diazirine molecular tags

    PubMed Central

    Theis, Thomas; Ortiz, Gerardo X.; Logan, Angus W. J.; Claytor, Kevin E.; Feng, Yesu; Huhn, William P.; Blum, Volker; Malcolmson, Steven J.; Chekmenev, Eduard Y.; Wang, Qiu; Warren, Warren S.

    2016-01-01

    Conventional magnetic resonance (MR) faces serious sensitivity limitations which can be overcome by hyperpolarization methods, but the most common method (dynamic nuclear polarization) is complex and expensive, and applications are limited by short spin lifetimes (typically seconds) of biologically relevant molecules. We use a recently developed method, SABRE-SHEATH, to directly hyperpolarize 15N2 magnetization and long-lived 15N2 singlet spin order, with signal decay time constants of 5.8 and 23 minutes, respectively. We find >10,000-fold enhancements generating detectable nuclear MR signals that last for over an hour. 15N2-diazirines represent a class of particularly promising and versatile molecular tags, and can be incorporated into a wide range of biomolecules without significantly altering molecular function. PMID:27051867

  7. Nuclear spin dependence of the reaction of H{sub 3}{sup +} with H{sub 2}. II. Experimental measurements

    SciTech Connect

    Crabtree, Kyle N.; Kauffman, Carrie A.; Tom, Brian A.; Becka, Eftalda; McGuire, Brett A.; McCall, Benjamin J.

    2011-05-21

    The nuclear spin dependence of the chemical reaction H{sub 3}{sup +}+ H{sub 2}{yields} H{sub 2} +H{sub 3}{sup +} has been studied in a hollow cathode plasma cell. Multipass infrared direct absorption spectroscopy has been employed to monitor the populations of several low-energy rotational levels of ortho- and para-H{sub 3}{sup +} (o-H{sub 3}{sup +} and p-H{sub 3}{sup +}) in hydrogenic plasmas of varying para-H{sub 2} (p-H{sub 2}) enrichment. The ratio of the rates of the proton hop (k{sup H}) and hydrogen exchange (k{sup E}) reactions {alpha}{identical_to}k{sup H}/k{sup E} is inferred from the observed p-H{sub 3}{sup +} fraction as a function of p-H{sub 2} fraction using steady-state chemical models. Measurements have been performed both in uncooled (T{sub kin}{approx} 350 K) and in liquid-nitrogen-cooled (T{sub kin}{approx} 135 K) plasmas, marking the first time this reaction has been studied at low temperature. The value of {alpha} has been found to decrease from 1.6 {+-} 0.1 at 350 K to 0.5 {+-} 0.1 at 135 K.

  8. Method for accurate measurements of nuclear-spin optical rotation for applications in correlated optical-NMR spectroscopy.

    PubMed

    Savukov, I M; Chen, H-Y; Karaulanov, T; Hilty, C

    2013-07-01

    The nuclear-spin optical rotation (NSOR) effect recently attracted much attention due to potential applications in combined optical-NMR spectroscopy and imaging. Currently, the main problem with applications of NSOR is low SNR and accuracy of measurements. In this work we demonstrate a new method for data acquisition and analysis based on a low-power laser and an emphasis on software based processing. This method significantly reduces cost and is suitable for application in most NMR spectroscopy laboratories for exploration of the NSOR effect. Despite the use of low laser power, SNR can be substantially improved with fairly simple strategies including the use of short wavelength and a multi-pass optical cell with in-flow pre-polarization in a 7 T magnet. Under these conditions, we observed that NSOR signal can be detected in less than 1 min and discuss strategies for further improvement of signal. With higher SNR than previously reported, NSOR constants can be extracted with improved accuracy. On the example of water, we obtained measurements at a level of accuracy of 5%. We include a detailed theoretical analysis of the geometrical factors of the experiment, which is required for accurate quantification of NSOR. This discussion is particularly important for relatively short detection cells, which will be necessary to use in spectroscopy or imaging applications that impose geometrical constraints. PMID:23685716

  9. Intermediate energy spin physics. Appendix 6

    SciTech Connect

    Igo, G.

    1983-01-01

    Topics include nuclear information from proton spin observables in elastic scattering, nuclear information from proton spin observables in inelastic scattering, recent measurements at the HRS utilizing a focal plane polarimeter, proton spin observables in natural parity transitions, and proton spin transfer observables in unnatural parity transitions. 47 references.

  10. Nuclear spin dependence of the reaction of H{sub 3}{sup +} with H{sub 2}. I. Kinetics and modeling

    SciTech Connect

    Crabtree, Kyle N.; Tom, Brian A.; McCall, Benjamin J.

    2011-05-21

    The chemical reaction H{sub 3}{sup +}+ H{sub 2}{yields} H{sub 2}+H{sub 3}{sup +} is the simplest bimolecular reaction involving a polyatomic, yet is complex enough that exact quantum mechanical calculations to adequately model its dynamics are still unfeasible. In particular, the branching fractions for the ''identity,''''proton hop,'' and ''hydrogen exchange'' reaction pathways are unknown, and to date, experimental measurements of this process have been limited. In this work, the nuclear-spin-dependent steady-state kinetics of the H{sub 3}{sup +}+ H{sub 2} reaction is examined in detail, and employed to generate models of the ortho:para ratio of H{sub 3}{sup +} formed in plasmas of varying ortho:para H{sub 2} ratios. One model is based entirely on nuclear spin statistics, and is appropriate for temperatures high enough to populate a large number of H{sub 3}{sup +} rotational states. Efforts are made to include the influence of three-body collisions in this model by deriving nuclear spin product branching fractions for the H{sub 5}{sup +}+ H{sub 2} reaction. Another model, based on rate coefficients calculated using a microcanonical statistical approach, is appropriate for lower-temperature plasmas in which energetic considerations begin to compete with the nuclear spin branching fractions. These models serve as a theoretical framework for interpreting the results of laboratory studies on the reaction of H{sub 3}{sup +} with H{sub 2}.

  11. The radiation-induced oxidation and reduction of guanine: Electron spin resonance-electron nuclear double resonance studies of irradiated guanosine cyclic monophosphate

    NASA Astrophysics Data System (ADS)

    Kim, Heasook; Budzinski, Edwin E.; Box, Harold C.

    1989-02-01

    Two free radicals are identified by electron spin resonance-electron nuclear double resonance (ESR-ENDOR) spectroscopy in single crystals of guanosine 3',5'-cyclic monophosphate x irradiated at 4.2 K. The two absorptions are attributed to the anion and cation formed on the guanine moiety. The characteristics of the cation absorption are consistent with those postulated previously for guanine cation presumed to form in irradiated DNA.

  12. Anisotropy of conducting p states and 11B nuclear spin-lattice relaxation in Mg1-xAlxB2

    NASA Astrophysics Data System (ADS)

    Belashchenko, K. D.; Antropov, V. P.; Rashkeev, S. N.

    2001-10-01

    We calculated the nuclear spin-lattice relaxation rate in the Mg1-xAlxB2 system and found that the orbital relaxation mechanism dominates over the dipolar and Fermi-contact mechanisms in MgB2, whereas in AlB2 due to a smaller density of states and strong anisotropy of boron p orbitals the relaxation is completely determined by Fermi-contact interaction. The results for MgB2 are compared with existing experimental data. To validate the theory, nuclear resonance experiments for the studied diboride alloy system are needed.

  13. Effects of strain and quantum confinement in optically pumped nuclear magnetic resonance in GaAs: Interpretation guided by spin-dependent band structure calculations

    NASA Astrophysics Data System (ADS)

    Wood, R. M.; Saha, D.; McCarthy, L. A.; Tokarski, J. T.; Sanders, G. D.; Kuhns, P. L.; McGill, S. A.; Reyes, A. P.; Reno, J. L.; Stanton, C. J.; Bowers, C. R.

    2014-10-01

    A combined experimental-theoretical study of optically pumped nuclear magnetic resonance (OPNMR) has been performed in a GaAs /A l0.1G a0.9As quantum well film epoxy bonded to a Si substrate with thermally induced biaxial strain. The photon energy dependence of the Ga OPNMR signal was recorded at magnetic fields of 4.9 and 9.4 T at a temperature of 4.8-5.4 K. The data were compared to the nuclear spin polarization calculated from the electronic structure and differential absorption to spin-up and spin-down states of the electron conduction band using a modified k .p model based on the Pidgeon-Brown model. Comparison of theory with experiment facilitated the assignment of features in the OPNMR energy dependence to specific interband Landau level transitions. The results provide insight into how effects of strain and quantum confinement are manifested in optical nuclear polarization in semiconductors.

  14. Nuclear properties of the exotic high-spin isomer {sup 178m2}Hf

    SciTech Connect

    Krieg, M.; Boos, N.; Le Blanc, F.; Pinard, J.; Huber, G.; Lunney, M. D.; Le Du, D.; Meunier, R.; Hussonnois, M.; Constantinescu, O.; Kim, J. B.; Briancon, Ch.; Crawford, J. E.; Duong, H. T.; Gangrski, Y. P.; Kuehl, T.; Markov, B. N.; Oganessian, Yu. Ts.; Quentin, P.; Roussiere, B.

    1995-04-01

    The complete hyperfine spectrum in the optical transition 5d{sup 2}6s{sup 2} 3{sup P}2{yields}5d6s{sup 2}6p {sup 1}P1 of {sup 178m2}Hf was recorded by collinear laser spectroscopy using nanogram amounts of samples. The quadrupole moment and isomer shift were determined for the first time as well as a precise value and the sign of the magnetic dipole moment. The change in nuclear mean-square charge radius between the isomeric state {sup 178m2}Hf and the ground state {sup 178g}Hf was evaluated as {delta}{sup 178,178m2}=-0.059(9) fm{sup 2}. From the hyperfine A- and B-factors the magnetic moment {gamma}I{sup 178m2}=+8.16(4){mu}N and the spectroscopic quadrupole moment Q{sup 178m2}s=6.00(7) b were extracted. In an additional experiment using a RIS scheme we recorded the A- and B-factors and the isotope shift of the 5d{sup 2}6s{sup 23} F3{yields}5d{sup 2}6s6p {sup 3}G4 and the 5d{sup d}6s{sup 2} {sup 3}P0{yields}5d{sup 2}6s6p {sup 3}D1 transition.

  15. Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence.

    PubMed

    Deng, Wei; Cheeseman, James R; Frisch, Michael J

    2006-07-01

    This paper proposes a systematic way to modify standard basis sets for use in NMR spin-spin coupling calculations, which allows the high sensitivity of this property to the basis set to be handled in a manner which remains computationally feasible. The new basis set series is derived by uncontracting a standard basis set, such as correlation-consistent aug-cc-pVTZ, and extending it by systematically adding tight s and d functions. For elements in different rows of the periodic table, different progressions of functions are added. The new basis sets are shown to approach the basis set limit for calculations on a range of molecules containing hydrogen and first and second row atoms. PMID:26633062

  16. Elucidation of intermediate (mobile) and slow (solidlike) protein motions in bovine lens homogenates by carbon-13 NMR spectroscopy

    SciTech Connect

    Morgan, C.F.; Schleich, T.; Caines, G.H.; Farnsworth, P.N. )

    1989-06-13

    The motional dynamics of lens cytoplasmic proteins present in calf lens homogenates were investigated by two {sup 13}C nuclear magnetic resonance (NMR) techniques sensitive to molecular motion to further define the organizational differences between the cortex and nucleus. For the study of intermediate (mobile) protein rotational reorientation motion time scales (rotational correlation time ({tau}{sub 0}) range of 1-500 ns), the authors employed {sup 13}C off-resonance rotating frame spin-lattice relaxation, whereas for the study of slow (solidlike) motions ({tau}{sub 0} {ge} 10 {mu}s) they used the solid-state NMR techniques of dipolar decoupling and cross-polarization. The frequency dependence of the peptide bond carbonyl off-resonance rotating frame spectral intensity ratio of the lens proteins present in native calf nuclear homogenate at 35{degree}C indicates the presence of a polydisperse mobile protein fraction with a {tau}{sub 0,eff} (mean) value of 57 ns. Lowering the temperature to 1{degree}C, a temperature which produces the cold cataract, results in an overall decrease in {tau}{sub 0,eff} to 43 ns, suggesting a selective removal of {beta}{sub H}-, LM-, and possibly {gamma}{sub s}-crystallins from the mobile lens protein population. The presence of solidlike or motionally restricted protein species was established by dipolar decoupling and cross-polarization. Comparison of proton dipolar-decoupled and nondecoupled {sup 13}C NMR spectra of native cortical homogenate at 20{degree}C indicates the absence of significant contributions from slowly tumbling, motionally restricted species. These studies establish the presence of both mobile and solidlike protein phases in calf lens nuclear homogenate, whereas for the native cortical homogenate, within the detection limits of NMR, the protein phase is mobile, except at low temperature where a small fraction of solidlike protein phase is present.

  17. Antiferromagnetic spin correlations and pseudogaplike behavior in Ca(Fe1-xCox)2As2 studied by 75As nuclear magnetic resonance and anisotropic resistivity

    DOE PAGESBeta

    Cui, J.; Roy, B.; Tanatar, M. A.; Ran, S.; Bud'ko, S. L.; Prozorov, R.; Canfield, P. C.; Furukawa, Y.

    2015-11-06

    We report 75As nuclear magnetic resonance (NMR) measurements of single-crystalline Ca(Fe1–xCox)2As2 (x=0.023, 0.028, 0.033, and 0.059) annealed at 350°C for 7 days. From the observation of a characteristic shape of 75As NMR spectra in the stripe-type antiferromagnetic (AFM) state, as in the case of x=0 (TN=170 K), clear evidence for the commensurate AFM phase transition with the concomitant structural phase transition is observed in x=0.023 (TN=106 K) and x=0.028 (TN=53 K). Through the temperature dependence of the Knight shifts and the nuclear spin lattice relaxation rates (1/T1), although stripe-type AFM spin fluctuations are realized in the paramagnetic state as inmore » the case of other iron pnictide superconductors, we found a gradual decrease of the AFM spin fluctuations below a crossover temperature T* that was nearly independent of Co-substitution concentration, and it is attributed to a pseudogaplike behavior in the spin excitation spectra of these systems. The T* feature finds correlation with features in the temperature-dependent interplane resistivity, ρc(T), but not with the in-plane resistivity ρa(T). The temperature evolution of anisotropic stripe-type AFM spin fluctuations is tracked in the paramagnetic and pseudogap phases by the 1/T1 data measured under magnetic fields parallel and perpendicular to the c axis. As a result, based on our NMR data, we have added a pseudogaplike phase to the magnetic and electronic phase diagram of Ca(Fe1–xCox)2As2.« less

  18. Antiferromagnetic spin correlations and pseudogaplike behavior in Ca (Fe1-xCox) 2As2 studied by 75As nuclear magnetic resonance and anisotropic resistivity

    NASA Astrophysics Data System (ADS)

    Cui, J.; Roy, B.; Tanatar, M. A.; Ran, S.; Bud'ko, S. L.; Prozorov, R.; Canfield, P. C.; Furukawa, Y.

    2015-11-01

    We report 75As nuclear magnetic resonance (NMR) measurements of single-crystalline Ca (Fe1-xCox) 2As2 (x =0.023 , 0.028, 0.033, and 0.059) annealed at 350 °C for 7 days. From the observation of a characteristic shape of 75As NMR spectra in the stripe-type antiferromagnetic (AFM) state, as in the case of x =0 (TN=170 K), clear evidence for the commensurate AFM phase transition with the concomitant structural phase transition is observed in x =0.023 (TN=106 K) and x =0.028 (TN=53 K). Through the temperature dependence of the Knight shifts and the nuclear spin lattice relaxation rates (1 /T1 ), although stripe-type AFM spin fluctuations are realized in the paramagnetic state as in the case of other iron pnictide superconductors, we found a gradual decrease of the AFM spin fluctuations below a crossover temperature T* that was nearly independent of Co-substitution concentration, and it is attributed to a pseudogaplike behavior in the spin excitation spectra of these systems. The T* feature finds correlation with features in the temperature-dependent interplane resistivity, ρc(T ) , but not with the in-plane resistivity ρa(T ) . The temperature evolution of anisotropic stripe-type AFM spin fluctuations is tracked in the paramagnetic and pseudogap phases by the 1 /T1 data measured under magnetic fields parallel and perpendicular to the c axis. Based on our NMR data, we have added a pseudogaplike phase to the magnetic and electronic phase diagram of Ca (Fe1-xCox) 2As2 .

  19. Antiferromagnetic spin correlations and pseudogaplike behavior in Ca(Fe1xCox)2As2 studied by ??As nuclear magnetic resonance and anisotropic resistivity

    DOE PAGESBeta

    Cui, J.; Roy, B.; Tanatar, M. A.; Ran, S.; Bud'ko, S. L.; Prozorov, R.; Canfield, P. C.; Furukawa, Y.

    2015-11-06

    We report 75As nuclear magnetic resonance (NMR) measurements of single-crystalline Ca(Fe1xCox)2As2 (x=0.023, 0.028, 0.033, and 0.059) annealed at 350C for 7 days. From the observation of a characteristic shape of 75As NMR spectra in the stripe-type antiferromagnetic (AFM) state, as in the case of x=0 (TN=170 K), clear evidence for the commensurate AFM phase transition with the concomitant structural phase transition is observed in x=0.023 (TN=106 K) and x=0.028 (TN=53 K). Through the temperature dependence of the Knight shifts and the nuclear spin lattice relaxation rates (1/T1), although stripe-type AFM spin fluctuations are realized in the paramagnetic state as inmorethe case of other iron pnictide superconductors, we found a gradual decrease of the AFM spin fluctuations below a crossover temperature T* that was nearly independent of Co-substitution concentration, and it is attributed to a pseudogaplike behavior in the spin excitation spectra of these systems. The T* feature finds correlation with features in the temperature-dependent interplane resistivity, ?c(T), but not with the in-plane resistivity ?a(T). The temperature evolution of anisotropic stripe-type AFM spin fluctuations is tracked in the paramagnetic and pseudogap phases by the 1/T1 data measured under magnetic fields parallel and perpendicular to the c axis. As a result, based on our NMR data, we have added a pseudogaplike phase to the magnetic and electronic phase diagram of Ca(Fe1xCox)2As2.less

  20. Nuclear magnetic resonance data of C10H15

    NASA Astrophysics Data System (ADS)

    Kalinowski, H.-O.; Kumar, M.; Gupta, V.; Gupta, R.

    This document is part of Part 1 `Aliphatic Compounds' of Subvolume D 'Chemical Shifts and Coupling Constants for Carbon-13' of Landolt-Börnstein III/35 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'.

  1. Metabolic profiling of a Schistosoma mansoni infection in mouse tissues using magic angle spinning-nuclear magnetic resonance spectroscopy.

    PubMed

    Li, Jia V; Holmes, Elaine; Saric, Jasmina; Keiser, Jennifer; Dirnhofer, Stephan; Utzinger, Jürg; Wang, Yulan

    2009-04-01

    In order to enhance our understanding of physiological and pathological consequences of a patent Schistosoma mansoni infection in the mouse, we examined the metabolic responses of different tissue samples recovered from the host animal using a metabolic profiling strategy. Ten female NMRI mice were infected with approximately 80 S. mansoni cercariae each, and 10 uninfected age- and sex-matched animals served as controls. At day 74 post infection (p.i.), mice were killed and jejunum, ileum, colon, liver, spleen and kidney samples were removed. We employed (1)H magic angle spinning-nuclear magnetic resonance spectroscopy to generate tissue-specific metabolic profiles. The spectral data were analyzed using multivariate modelling methods including an orthogonal signal corrected-projection to latent structure analysis and hierarchical principal component analysis to assess the differences and/or similarities in metabolic responses between infected and non-infected control mice. Most tissues obtained from S. mansoni-infected mice were characterized by high levels of amino acids, such as leucine, isoleucine, lysine, glutamine and asparagine. High levels of membrane phospholipid metabolites, including glycerophosphoryl choline and phosphoryl choline were found in the ileum, colon, liver and spleen of infected mice. Additionally, low levels of energy-related metabolites, including lipids, glucose and glycogen were observed in ileum, spleen and liver samples of infected mice. Energy-related metabolites in the jejunum, liver and renal medulla were found to be positively correlated with S. mansoni worm burden upon dissection. These findings show that a patent S. mansoni infection causes clear disruption of metabolism in a range of tissues at a molecular level, which can be interpreted in relation to the previously reported signature in a biofluid (i.e. urine), giving further evidence of the global effect of the infection. PMID:19068218

  2. CARBON-13 NUCLEAR MAGNETIC RESONANCE. 13C CHEMICAL SHIFTS AND 13C-199HG COUPLING CONSTANTS FOR SOME ORGANOMERCURY COMPOUNDS

    EPA Science Inventory

    The (13)C shieldings and (13)C-(199)Hg coupling constants of fourteen phenyl- and seven alkyl- and alkenyl-mercury compounds have been obtained. Substituent effects on the (13)C shieldings are similar to those in nonmercurated phenyl compounds, with a similar relationship between...

  3. Indole alkaloids of Rauwolfia reflexa. Carbon-13 nuclear magnetic resonance structural analysis of the bis(indole) alkaloid flexicorine

    SciTech Connect

    Chatterjee, A.; Ghosh, A.K.; Hagaman, E.W.

    1982-01-01

    The /sup 13/C NMR spectra analysis of the new bis(indole) alkaloid flexicorine and of its chemically modified derivatives were used to determine the structure of the natural base. Flexicorine is, apparently, the first 10'-hydroxy N'-unsubstituted indoline which preferentially exists in the original iminoquinone form. 2 tables.

  4. STRUCTURES OF SOME KEPONE PHOTOPRODUCTS AND RELATED CHLORINATED PENTACYCLODECANES BY CARBON-13 AND PROTON NUCLEAR MAGNETIC RESONANCE

    EPA Science Inventory

    The pesticide Kepone, 1,1a,3,3a,4,5,5a,5b,6-decachlorooctahydro-1,3,4-metheno-2H-cyclobuta(cd)pentalen-2-one, the related compounds mirex, kelevan, a monohydro photoproduct of kelevan, kepone alcohol, kepone hydrate, and the mono- and dihydro photoproducts of Kepone hydrate and t...

  5. Paramagnetic carbon-13 shifts induced by the free radical tempo. 2. Nitrogen heterocycles

    SciTech Connect

    Qui, Z.W.; Grant, D.M.; Pugmire, R.J.

    1984-02-08

    With use of the free radical Tempo as a shift and relaxation reagent, both paramagnetic shifts and spin-lattice relaxation rates of nitrogen heterocycles are reported. Paramagnetic shifts of these compounds are larger than the corresponding shifts of the aromatic hydrocarbons, indicating a stronger interaction between nitrogen heterocyclic compounds and Tempo. Paramagnetic shifts increase with the number of nitrogen atoms per molecule. For pyridine type compounds, both shift and relaxation data show that the stronger interaction is not at the adjacent positions to the nitrogen atoms. It would appear in these heterocyclic complexes with Tempo that the nitrogen atoms tend to orient away from the N-O group in Tempo. In contrast, imidazole and indole exhibit a much stronger interaction with the Tempo due to hydrogen bond formation, and the positions near the N-H group exhibit larger paramagnetic shifts and relaxation rates. An approximate static model involving an indole-Tempo, hydrogen-bond complex accounts for the relaxation data from which both an equilibrium constant of complexation and a hydrogen-bond distance in the indole-Tempo complex could be estimated.

  6. A nuclear magnetic resonance spectrometer concept for hermetically sealed magic angle spinning investigations on highly toxic, radiotoxic, or air sensitive materials

    NASA Astrophysics Data System (ADS)

    Martel, L.; Somers, J.; Berkmann, C.; Koepp, F.; Rothermel, A.; Pauvert, O.; Selfslag, C.; Farnan, I.

    2013-05-01

    A concept to integrate a commercial high-resolution, magic angle spinning nuclear magnetic resonance (MAS-NMR) probe capable of very rapid rotation rates (70 kHz) in a hermetically sealed enclosure for the study of highly radiotoxic materials has been developed and successfully demonstrated. The concept centres on a conventional wide bore (89 mm) solid-state NMR magnet operating with industry standard 54 mm diameter probes designed for narrow bore magnets. Rotor insertion and probe tuning take place within a hermetically enclosed glovebox, which extends into the bore of the magnet, in the space between the probe and the magnet shim system. Oxygen-17 MAS-NMR measurements demonstrate the possibility of obtaining high quality spectra from small sample masses (˜10 mg) of highly radiotoxic material and the need for high spinning speeds to improve the spectral resolution when working with actinides. The large paramagnetic susceptibility arising from actinide paramagnetism in (Th1-xUx)O2 solid solutions gives rise to extensive spinning sidebands and poor resolution at 15 kHz, which is dramatically improved at 55 kHz. The first 17O MAS-NMR measurements on NpO2+x samples spinning at 55 kHz are also reported. The glovebox approach developed here for radiotoxic materials can be easily adapted to work with other hazardous or even air sensitive materials.

  7. A nuclear magnetic resonance spectrometer concept for hermetically sealed magic angle spinning investigations on highly toxic, radiotoxic, or air sensitive materials.

    PubMed

    Martel, L; Somers, J; Berkmann, C; Koepp, F; Rothermel, A; Pauvert, O; Selfslag, C; Farnan, I

    2013-05-01

    A concept to integrate a commercial high-resolution, magic angle spinning nuclear magnetic resonance (MAS-NMR) probe capable of very rapid rotation rates (70 kHz) in a hermetically sealed enclosure for the study of highly radiotoxic materials has been developed and successfully demonstrated. The concept centres on a conventional wide bore (89 mm) solid-state NMR magnet operating with industry standard 54 mm diameter probes designed for narrow bore magnets. Rotor insertion and probe tuning take place within a hermetically enclosed glovebox, which extends into the bore of the magnet, in the space between the probe and the magnet shim system. Oxygen-17 MAS-NMR measurements demonstrate the possibility of obtaining high quality spectra from small sample masses (~10 mg) of highly radiotoxic material and the need for high spinning speeds to improve the spectral resolution when working with actinides. The large paramagnetic susceptibility arising from actinide paramagnetism in (Th(1-x)U(x))O2 solid solutions gives rise to extensive spinning sidebands and poor resolution at 15 kHz, which is dramatically improved at 55 kHz. The first (17)O MAS-NMR measurements on NpO(2+x) samples spinning at 55 kHz are also reported. The glovebox approach developed here for radiotoxic materials can be easily adapted to work with other hazardous or even air sensitive materials. PMID:23742594

  8. Slow Magic Angle Sample Spinning: A Non- or Minimally Invasive Method for High- Resolution 1H Nuclear Magnetic Resonance (NMR) Metabolic Profiling

    SciTech Connect

    Hu, Jian Z.

    2011-05-01

    High resolution 1H magic angle spinning nuclear magnetic resonance (NMR), using a sample spinning rate of several kHz or more (i.e., high resolution-magic angle spinning (hr-MAS)), is a well established method for metabolic profiling in intact tissues without the need for sample extraction. The only shortcoming with hr-MAS is that it is invasive and is thus unusable for non-destructive detections. Recently, a method called slow-MAS, using the concept of two dimensional NMR spectroscopy, has emerged as an alternative method for non- or minimal invasive metabolomics in intact tissues, including live animals, due to the slow or ultra-slow-sample spinning used. Although slow-MAS is a powerful method, its applications are hindered by experimental challenges. Correctly designing the experiment and choosing the appropriate slow-MAS method both require a fundamental understanding of the operation principles, in particular the details of line narrowing due to the presence of molecular diffusion. However, these fundamental principles have not yet been fully disclosed in previous publications. The goal of this chapter is to provide an in depth evaluation of the principles associated with slow-MAS techniques by emphasizing the challenges associated with a phantom sample consisting of glass beads and H2O, where an unusually large magnetic susceptibility field gradient is obtained.

  9. Asynchronous MASSLF spectroscopy: A convenient method for assigning solid-state carbon-13 CPMAS spectra

    SciTech Connect

    Webb, G.G.; Zilm, K.W. )

    1989-03-29

    A two-dimensional solid-state NMR technique is presented which permits assignment of {sup 13}C CPMAS spectra on the basis of the number of protons bonded to a carbon center. The method is similar to several other methods that have become popular for accurately determining C-H or N-H bond distances in solids and for following molecular motions in polymers. These techniques, referred to collectively as MASSLF spectroscopy, rely on the use of MAS NMR to resolve dipolar coupled patterns that would normally overlap in static one-dimensional spectra. The dipolar coupled patterns generated by these techniques are sufficiently sensitive that small variations in C-H distances in organic solids can be accurately measured. The patterns are, however, much more sensitive to the number of protons directly bonded to the carbon center. Under conditions of fast magic angle spinning, methylenes typically exhibit twice the number of sidebands as methines, and rapidly rotating methyl groups and nonprotonated carbons usually exhibit only one set of sidebands. The method presented here determines the number of methylenes, methines, and methyl plus nonprotonated carbons contributing to a resonance by taking advantage of the fact that the dipolar patterns have characteristic and predictable relative sideband intensities. A new MASSLF pulse sequence is used in this work that differs from previous sequences by not requiring synchronization with the MAS rotation. In addition the sequence conveniently allows for a much wider bandwidth in the dipolar dimension and produces the effect of quadrature detection in this frequency domain without the need for multiple data sets.

  10. Conformation of methyl beta-lactoside bound to the ricin B-chain: Interpretation of transferred nuclear Overhauser effects facilitated by spin simulation and selective deuteration

    SciTech Connect

    Bevilacqua, V.L.; Thomson, D.S.; Prestegard, J.H. )

    1990-06-12

    Spin simulation and selective deuteration have been used to aid in the interpretation of 1D transferred nuclear Overhauser effect (TRNOE) NMR experiments on ricin B-chain/ligand systems. Application of these methods has revealed a change in the conformation of deuterated methyl beta-lactoside upon binding to the ricin B-chain which results in a slight change in glycosidic torsional angels which appear to dominate in the solution conformation. The combination of simulation and experiment also shows an important sensitivity of TRNOE magnitudes to dissociation rate constants and available spin-diffusion pathways for the ricin B-chain/ligand systems under study. The sensitivity to dissociation rates allows determination of rate constants for methyl beta-lactoside and methyl beta-galactoside of 50 and 300 s-1, respectively.

  11. Dynamics of two overlapping spin ensembles interacting by spin exchange.

    PubMed

    Kornack, T W; Romalis, M V

    2002-12-16

    We describe linear and nonlinear dynamics of spin-polarized K and 3He ensembles interacting by spin exchange. The interactions are dominated by the imaginary part of the spin-exchange cross section and each spin species is primarily affected by the average magnetization of the other. Operating in a very low magnetic field we demonstrate novel dynamics when the electron and nuclear spin precession frequencies are nearly matched. We observe transverse damping as well as a dynamic instability of the 3He spins interacting with polarized K vapor. We also demonstrate operation as a self-compensating comagnetometer, useful for tests of CPT violation and other precision measurements. PMID:12484880

  12. [Analysis of the association between cellulose and lignin by carbon 13 tracer method].

    PubMed

    Xiang, Song-ming; Xie, Yi-min; Yang, Hai-tao; Yao, Lan

    2013-09-01

    In order to further understand the association between cellulose and lignin in gymnosperm plant, carbohydrate part of the lignin-carbohydrate complexes was analyzed. Cellulose precursor, i.e., (6(-13) C) uridine diphoshphate glucose, was synthesized, and injected into a living ginkgo tree with lignin inhibitor AOPP and exogenous lignin precursor. The results from the determination of 13C abundance indicate that the deposition of cellulose in the cell wall is very fast and effective in the primary wall. The analysis of high resolution solid nuclear magnetic 13C NMR spectra confirms that the bonds between C5 position of glucose units in cellulose and alpha-carbons of lignin side chain are benzyl ether linkage. PMID:24369658

  13. Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems

    NASA Astrophysics Data System (ADS)

    Chang, Zhiwei; Halle, Bertil

    2016-02-01

    In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. We have embarked on a systematic program to develop, from the stochastic Liouville equation, a general and rigorous theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole coupling strengths, and Larmor frequencies. Here, we present a general theoretical framework applicable to spin systems of arbitrary size with symmetric or asymmetric exchange. So far, the dipolar EMOR theory is only available for a two-spin system with symmetric exchange. Asymmetric exchange, when the spin system is fragmented by the exchange, introduces new and unexpected phenomena. Notably, the anisotropic dipole couplings of non-exchanging spins break the axial symmetry in spin Liouville space, thereby opening up new relaxation channels in the locally anisotropic sites, including longitudinal-transverse cross relaxation. Such cross-mode relaxation operates only at low fields; at higher fields it becomes nonsecular, leading to an unusual inverted relaxation dispersion that splits the extreme-narrowing regime into two sub-regimes. The general dipolar EMOR theory is illustrated here by a detailed analysis of the asymmetric two-spin case, for which we present relaxation dispersion profiles over a wide range of conditions as well as analytical results for integral relaxation rates and time-dependent spin modes in the zero-field and motional-narrowing regimes. The general theoretical framework presented here will enable a quantitative analysis of frequency-dependent water-proton longitudinal relaxation in model systems with immobilized macromolecules and, ultimately, will provide a rigorous link between relaxation-based magnetic resonance image contrast and molecular parameters.

  14. Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems.

    PubMed

    Chang, Zhiwei; Halle, Bertil

    2016-02-28

    In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. We have embarked on a systematic program to develop, from the stochastic Liouville equation, a general and rigorous theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole coupling strengths, and Larmor frequencies. Here, we present a general theoretical framework applicable to spin systems of arbitrary size with symmetric or asymmetric exchange. So far, the dipolar EMOR theory is only available for a two-spin system with symmetric exchange. Asymmetric exchange, when the spin system is fragmented by the exchange, introduces new and unexpected phenomena. Notably, the anisotropic dipole couplings of non-exchanging spins break the axial symmetry in spin Liouville space, thereby opening up new relaxation channels in the locally anisotropic sites, including longitudinal-transverse cross relaxation. Such cross-mode relaxation operates only at low fields; at higher fields it becomes nonsecular, leading to an unusual inverted relaxation dispersion that splits the extreme-narrowing regime into two sub-regimes. The general dipolar EMOR theory is illustrated here by a detailed analysis of the asymmetric two-spin case, for which we present relaxation dispersion profiles over a wide range of conditions as well as analytical results for integral relaxation rates and time-dependent spin modes in the zero-field and motional-narrowing regimes. The general theoretical framework presented here will enable a quantitative analysis of frequency-dependent water-proton longitudinal relaxation in model systems with immobilized macromolecules and, ultimately, will provide a rigorous link between relaxation-based magnetic resonance image contrast and molecular parameters. PMID:26931695

  15. Heat bath algorithmic cooling using electron-nuclear spin ensemble in the solid state: characterization of the open quantum system control

    NASA Astrophysics Data System (ADS)

    Park, Kyungdeock; Darabad, Robabeh; Feng, Guanru; Labruyere, Stephane; Baugh, Jonathan; Laflamme, Raymond

    2015-03-01

    The ability to perform multiple rounds of Quantum Error Correction (QEC) is an essential task for scalable quantum information processing, but experimental realizations of it are still in their infancy. Key requirements for QEC are high control fidelity and the ability to extract entropy from ancilla qubits. Nuclear Magnetic Resonance (NMR) quantum processors have demonstrated high control fidelity with up to 12 qubits. A remaining challenge is to prepare nearly pure ancilla qubits to enable QEC. Heat Bath Algorithmic Cooling (HBAC) is an efficient tool for extracting entropy from qubits that interact with a heat bath, allowing cooling below the bath temperature. For implementing HBAC with spins, a hyperfine coupled electron-nuclear system in a single crystal is more advantageous than conventional NMR systems since the electron, with higher polarization and faster relaxation, can act as a heat bath. We characterize 3 and 5 qubit spin systems in gamma-irradiated malonic acid and present simulation and experimental results of HBAC to benchmark our quantum control. Two control schemes are compared: electron nuclear double resonance and indirect control of nuclei via the anisotropic hyperfine interaction.

  16. Quantum state tomography of large nuclear spins in a semiconductor quantum well: Optimal robustness against errors as quantified by condition numbers

    NASA Astrophysics Data System (ADS)

    Miranowicz, Adam; Ã-zdemir, Şahin K.; Bajer, Jiří; Yusa, Go; Imoto, Nobuyuki; Hirayama, Yoshiro; Nori, Franco

    2015-08-01

    We discuss methods of quantum state tomography for solid-state systems with a large nuclear spin I =3 /2 in nanometer-scale semiconductors devices based on a quantum well. Due to quadrupolar interactions, the Zeeman levels of these nuclear-spin devices become nonequidistant, forming a controllable four-level quantum system (known as quartit or ququart). The occupation of these levels can be selectively and coherently manipulated by multiphoton transitions using the techniques of nuclear magnetic resonance (NMR) [Yusa et al., Nature (London) 434, 1001 (2005), 10.1038/nature03456]. These methods are based on an unconventional approach to NMR, where the longitudinal magnetization Mz is directly measured. This is in contrast to the standard NMR experiments and tomographic methods, where the transverse magnetization Mx y is detected. The robustness against errors in the measured data is analyzed by using the condition number based on the spectral norm. We propose several methods with optimized sets of rotations yielding the highest robustness against errors, as described by the condition number equal to 1, assuming an ideal experimental detection. This robustness is only slightly deteriorated, as given by the condition number equal to 1.05, for a more realistic "noisy" Mz detection based on the standard cyclically ordered phase sequence (CYCLOPS) method.

  17. THE EFFECTS OF PARAMAGNETIC RELAXATION REAGENTS ON 15N SPIN RELAXATION AND THE USE OF GD(DPM)3 AS A NITROGEN-15 NUCLEAR MAGNETIC RESONANCE SPIN LABEL

    EPA Science Inventory

    Electron-nuclear relaxation times (T(1) sup e's) for (15)N and (13)C in natural abundance are measured for a series of amines of a wide range of pK(a)s using four paramagnetic relaxation reagents that are soluable in organic solutions. Cr(acac)3 and Cr(dpm)3 are seen to affect th...

  18. Carbon-13 and carbon-14 abundances in alaskan aquatic organisms: delayed production from peat in arctic food webs.

    PubMed

    Schell, D M

    1983-03-01

    Inputs of terrestrial peat carbon to the nearshore Alaskan Beaufort Sea from erosion and fluvial transport are of the same magnitude as in situ primary production within 10 kilometers of shore. Nevertheless, carbon-13/carbon-12 ratios and carbon-14 abundances in marine organisms show that only small amounts of the terrestrial carbon are transferred beyond the microbial level. Freshwater organisms, however, are heavily dependent on peat, as shown by pronounced seasonal radiocarbon depressions in resident fish and ducks. Tundra ponds and lakes are areas where accumulated terrestrial peat carbon is apparently transferred to aquatic insect larvae and passed on to higher organisms. The lack of functionally analogous abundant marine prey organisms may explain why peat carbon is not efficiently transferred to apical food web species in the marine environment. PMID:17811748

  19. Carbon-13 and Carbon-14 Abundances in Alaskan Aquatic Organisms: Delayed Production from Peat in Arctic Food Webs

    NASA Astrophysics Data System (ADS)

    Schell, Donald M.

    1983-03-01

    Inputs of terrestrial peat carbon to the nearshore Alaskan Beaufort Sea from erosion and fluvial transport are of the same magnitude as in situ primary production within 10 kilometers of shore. Nevertheless, carbon-13/carbon-12 ratios and carbon-14 abundances in marine organisms show that only small amounts of the terrestrial carbon are transferred beyond the microbial level. Freshwater organisms, however, are heavily dependent on peat, as shown by pronounced seasonal radiocarbon depressions in resident fish and ducks. Tundra ponds and lakes are areas where accumulated terrestrial peat carbon is apparently transferred to aquatic insect larvae and passed on to higher organisms. The lack of functionally analogous abundant marine prey organisms may explain why peat carbon is not efficiently transferred to apical food web species in the marine environment.

  20. Enantiodiscrimination and extraction of short and long range homo- and hetero-nuclear residual dipolar couplings by a spin selective correlation experiment

    NASA Astrophysics Data System (ADS)

    Nath, Nilamoni; Suryaprakash, N.

    2010-08-01

    A two dimensional correlation experiment for the measurement of short and long range homo- and hetero- nuclear residual dipolar couplings (RDCs) from the broad and featureless proton NMR spectra including 13C satellites is proposed. The method employs a single natural abundant 13C spin as a spy nucleus to probe all the coupled protons and permits the determination of RDCs of negligible strengths. The technique has been demonstrated for the study of organic chiral molecules aligned in chiral liquid crystal, where additional challenge is to unravel the overlapped spectrum of enantiomers. The significant advantage of the method is demonstrated in better chiral discrimination using homonuclear RDCs as additional parameters.

  1. Carbon-13 NMR studies and purification of gluconate pathway enzymes from Schizosaccharomyces pombe.

    PubMed

    Tsai, C S; Ye, H G; Shi, J L

    1995-01-10

    Evidence is presented to show that D-glucose in Schizosaccharomyces pombe can be metabolized via a new alternative route (gluconate pathway) in addition to the regular D-glucose 6-phosphate route. This gluconate pathway consists of two steps: oxidation of D-glucose to D-gluconate by NADP(+)-dependent glucose dehydrogenase and phosphorylation of D-gluconate to 6-phosphogluconate by gluconate kinase. The formation of D-gluconate and 6-phosphogluconate from D-glucose was monitored by 13C nuclear magnetic resonance spectroscopy using D-[1-13C]glucose and D-[U-13C]glucose. The operation of the gluconate pathway was further substantiated by the purification of its two member enzymes, glucose dehydrogenase and gluconate kinase, from the cell-free extract of the fission yeast. Glucose dehydrogenase has been purified (580-fold) to homogeneity by the combined procedures of ammonium sulfate fractionation, Sephadex gel filtration, cation-exchange chromatography, matrex gel chromatography, and agarose-NADP+ affinity chromatography. The purified enzyme is monomeric with a relative molecular weight of 6.65 x 10(4) Da. Gluconate kinase has been purified (410-fold) to near homogeneity by a combination of chromatographic procedures using Bio-gels, matrex gel, and agarose gels. The purified enzyme is monomeric with a relative molecular weight of 2.4 x 10(4) Da. The gluconate pathway presented here provides an alternative route for the D-glucose metabolism in Sch. pombe. Meanwhile, this paper documents another metabolic difference between the fission and budding yeasts. PMID:7840611

  2. Absolute NMR shielding scales and nuclear spin-rotation constants in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br and (127)I).

    PubMed

    Demissie, Taye B; Jaszuński, Michał; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth

    2015-10-28

    We present nuclear spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br, (127)I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. The total nuclear spin-rotation constants determined by adding the relativistic corrections obtained from DFT calculations to the CCSD(T) values are in general in agreement with available experimental data, indicating that the computational approach followed in this study allows us to predict reliable results for the unknown spin-rotation constants in these molecules. The total NMR absolute shielding constants are determined for all the nuclei following the same approach as that applied for the nuclear spin-rotation constants. In most of the molecules, relativistic effects significantly change the computed shielding constants, demonstrating that straightforward application of the non-relativistic formula relating the electronic contribution to the nuclear spin-rotation constants and the paramagnetic contribution to the shielding constants does not yield correct results. We also analyze the origin of the unusually large absolute shielding constant and its relativistic correction of gold in AuF compared to the other gold monohalides. PMID:26520517

  3. Effects of strain and quantum confinement in optically pumped nuclear magnetic resonance in GaAs: Interpretation guided by spin-dependent band structure calculations

    DOE PAGESBeta

    Wood, R. M.; Saha, D.; McCarthy, L. A.; Tokarski, III, J. T.; Sanders, G. D.; Kuhns, P. L.; McGill, S. A.; Reyes, A. P.; Reno, J. L.; Stanton, C. J.; et al

    2014-10-29

    A combined experimental-theoretical study of optically pumped NMR (OPNMR) has been performed in a GaAs/Al0.1Ga0.9As quantum well film with thermally induced biaxial strain. The photon energy dependence of the Ga-71 OPNMR signal was recorded at magnetic fields of 4.9 and 9.4 T at a temperature of 4.8-5.4 K. The data were compared to the nuclear spin polarization calculated from differential absorption to spin-up and spin-down states of the conduction band using a modified Pidgeon Brown model. Reasonable agreement between theory and experiment is obtained, facilitating assignment of features in the OPNMR energy dependence to specific interband transitions. Despite the approximationsmore » made in the quantum-mechanical model and the inexact correspondence between the experimental and calculated observables, the results provide insight into how effects of strain and quantum confinement are manifested in OPNMR signals« less

  4. Effects of strain and quantum confinement in optically pumped nuclear magnetic resonance in GaAs: Interpretation guided by spin-dependent band structure calculations

    SciTech Connect

    Wood, R. M.; Saha, D.; McCarthy, L. A.; Tokarski, III, J. T.; Sanders, G. D.; Kuhns, P. L.; McGill, S. A.; Reyes, A. P.; Reno, J. L.; Stanton, C. J.; Bowers, C. R.

    2014-10-29

    A combined experimental-theoretical study of optically pumped NMR (OPNMR) has been performed in a GaAs/Al0.1Ga0.9As quantum well film with thermally induced biaxial strain. The photon energy dependence of the Ga-71 OPNMR signal was recorded at magnetic fields of 4.9 and 9.4 T at a temperature of 4.8-5.4 K. The data were compared to the nuclear spin polarization calculated from differential absorption to spin-up and spin-down states of the conduction band using a modified Pidgeon Brown model. Reasonable agreement between theory and experiment is obtained, facilitating assignment of features in the OPNMR energy dependence to specific interband transitions. Despite the approximations made in the quantum-mechanical model and the inexact correspondence between the experimental and calculated observables, the results provide insight into how effects of strain and quantum confinement are manifested in OPNMR signals

  5. Hyperfine Sublevel Correlation (HYSCORE) Spectra for Paramagnetic Centers with Nuclear Spin I = 1 Having Isotropic Hyperfine Interactions

    SciTech Connect

    Maryasov, Alexander G.; Bowman, Michael K.

    2004-07-08

    It is shown that HYSCORE spectra of paramagnetic centers having nuclei of spin I=1 with isotropic hfi and arbitrary NQI consist of ridges having zero width. A parametric presentation of these ridges is found which shows the range of possible frequencies in the HYSCORE spectrum and aids in spectral assignments and rapid estimation of spin Hamiltonian parameters. An alternative approach for the spectral density calculation is presented that is based on spectral decomposition of the Hamiltonian. Only the eigenvalues of the Hamiltonian are needed in this approach. An atlas of HYSCORE spectra is given in the Supporting Information. This approach is applied to the estimation of the spin Hamiltonian parameters of the oxovanadium-EDTA complex.

  6. Nuclear magnetic resonance data of C15H23AsS2

    NASA Astrophysics Data System (ADS)

    Mikhova, B. M.

    This document is part of Part 6 `Organic Metalloid Compounds' of Subvolume D 'Chemical Shifts and Coupling Constants for Carbon-13' of Landolt-Börnstein III/35 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'.

  7. Nuclear magnetic resonance data of C16H25AsS3

    NASA Astrophysics Data System (ADS)

    Mikhova, B. M.

    This document is part of Part 6 `Organic Metalloid Compounds' of Subvolume D 'Chemical Shifts and Coupling Constants for Carbon-13' of Landolt-Börnstein III/35 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'.

  8. Nuclear magnetic resonance data of C16H18BiOS2

    NASA Astrophysics Data System (ADS)

    Mikhova, B. M.

    This document is part of Part 6 `Organic Metalloid Compounds' of Subvolume D 'Chemical Shifts and Coupling Constants for Carbon-13' of Landolt-Börnstein III/35 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'.

  9. Nuclear spin-lattice relaxation at field-induced level crossings in a Cr8F8 pivalate single crystal

    NASA Astrophysics Data System (ADS)

    Yamamoto, Shoji

    2016-01-01

    We construct a microscopic theory for the proton spin-lattice relaxation-rate 1 / T1 measurements around field-induced level crossings in a single crystal of the trivalent chromium ion wheel complex [Cr8F8(OOCtBu)16] at sufficiently low temperatures [E. Micotti et al., Phys. Rev. B 72 (2005) 020405(R)]. Exactly diagonalizing a well-equipped spin Hamiltonian for the individual clusters and giving further consideration to their possible interactions, we reveal the mechanism of 1 / T1 being single-peaked normally at the first level crossing but double-peaked intriguingly around the second level crossing. We wipe out the doubt about poor crystallization and find out a solution-intramolecular alternating Dzyaloshinsky-Moriya interaction combined with intermolecular coupling of antiferromagnetic character, each of which is so weak as several tens of mK in magnitude.

  10. Electrical and ionic conductivity effects on magic-angle spinning nuclear magnetic resonance parameters of CuI

    NASA Astrophysics Data System (ADS)

    Yesinowski, James P.; Ladouceur, Harold D.; Purdy, Andrew P.; Miller, Joel B.

    2010-12-01

    We investigate experimentally and theoretically the effects of two different types of conductivity, electrical and ionic, upon magic-angle spinning NMR spectra. The experimental demonstration of these effects involves 63Cu, 65Cu, and 127I variable temperature MAS-NMR experiments on samples of γ-CuI, a Cu+-ion conductor at elevated temperatures as well as a wide bandgap semiconductor. We extend previous observations that the chemical shifts depend very strongly upon the square of the spinning-speed as well as the particular sample studied and the magnetic field strength. By using the 207Pb resonance of lead nitrate mixed with the γ-CuI as an internal chemical shift thermometer we show that frictional heating effects of the rotor do not account for the observations. Instead, we find that spinning bulk CuI, a p-type semiconductor due to Cu+ vacancies in nonstoichiometric samples, in a magnetic field generates induced AC electric currents from the Lorentz force that can resistively heat the sample by over 200 °C. These induced currents oscillate along the rotor spinning axis at the spinning speed. Their associated heating effects are disrupted in samples containing inert filler material, indicating the existence of macroscopic current pathways between micron-sized crystallites. Accurate measurements of the temperature-dependence of the 63Cu and 127I chemical shifts in such diluted samples reveal that they are of similar magnitude (ca. 0.27 ppm/K) but opposite sign (being negative for 63Cu), and appear to depend slightly upon the particular sample. This relationship is identical to the corresponding slopes of the chemical shifts versus square of the spinning speed, again consistent with sample heating as the source of the observed large shift changes. Higher drive-gas pressures are required to spin samples that have higher effective electrical conductivities, indicating the presence of a braking effect arising from the induced currents produced by rotating a conductor in a homogeneous magnetic field. We present a theoretical analysis and finite-element simulations that account for the magnitude and rapid time-scale of the resistive heating effects and the quadratic spinning speed dependence of the chemical shift observed experimentally. Known thermophysical properties are used as inputs to the model, the sole adjustable parameter being a scaling of the bulk thermal conductivity of CuI in order to account for the effective thermal conductivity of the rotating powdered sample. In addition to the dramatic consequences of electrical conductivity in the sample, ionic conductivity also influences the spectra. All three nuclei exhibit quadrupolar satellite transitions extending over several hundred kilohertz that reflect defects perturbing the cubic symmetry of the zincblende lattice. Broadening of these satellite transitions with increasing temperature arises from the onset of Cu+ ion jumps to sites with different electric field gradients, a process that interferes with the formation of rotational echoes. This broadening has been quantitatively analyzed for the 63Cu and 65Cu nuclei using a simple model in the literature to yield an activation barrier of 0.64 eV (61.7 kJ/mole) for the Cu+ ion jumping motion responsible for the ionic conductivity that agrees with earlier results based on 63Cu NMR relaxation times of static samples

  11. Electrical and ionic conductivity effects on magic-angle spinning nuclear magnetic resonance parameters of CuI.

    PubMed

    Yesinowski, James P; Ladouceur, Harold D; Purdy, Andrew P; Miller, Joel B

    2010-12-21

    We investigate experimentally and theoretically the effects of two different types of conductivity, electrical and ionic, upon magic-angle spinning NMR spectra. The experimental demonstration of these effects involves (63)Cu, (65)Cu, and (127)I variable temperature MAS-NMR experiments on samples of γ-CuI, a Cu(+)-ion conductor at elevated temperatures as well as a wide bandgap semiconductor. We extend previous observations that the chemical shifts depend very strongly upon the square of the spinning-speed as well as the particular sample studied and the magnetic field strength. By using the (207)Pb resonance of lead nitrate mixed with the γ-CuI as an internal chemical shift thermometer we show that frictional heating effects of the rotor do not account for the observations. Instead, we find that spinning bulk CuI, a p-type semiconductor due to Cu(+) vacancies in nonstoichiometric samples, in a magnetic field generates induced AC electric currents from the Lorentz force that can resistively heat the sample by over 200 °C. These induced currents oscillate along the rotor spinning axis at the spinning speed. Their associated heating effects are disrupted in samples containing inert filler material, indicating the existence of macroscopic current pathways between micron-sized crystallites. Accurate measurements of the temperature-dependence of the (63)Cu and (127)I chemical shifts in such diluted samples reveal that they are of similar magnitude (ca. 0.27 ppm/K) but opposite sign (being negative for (63)Cu), and appear to depend slightly upon the particular sample. This relationship is identical to the corresponding slopes of the chemical shifts versus square of the spinning speed, again consistent with sample heating as the source of the observed large shift changes. Higher drive-gas pressures are required to spin samples that have higher effective electrical conductivities, indicating the presence of a braking effect arising from the induced currents produced by rotating a conductor in a homogeneous magnetic field. We present a theoretical analysis and finite-element simulations that account for the magnitude and rapid time-scale of the resistive heating effects and the quadratic spinning speed dependence of the chemical shift observed experimentally. Known thermophysical properties are used as inputs to the model, the sole adjustable parameter being a scaling of the bulk thermal conductivity of CuI in order to account for the effective thermal conductivity of the rotating powdered sample. In addition to the dramatic consequences of electrical conductivity in the sample, ionic conductivity also influences the spectra. All three nuclei exhibit quadrupolar satellite transitions extending over several hundred kilohertz that reflect defects perturbing the cubic symmetry of the zincblende lattice. Broadening of these satellite transitions with increasing temperature arises from the onset of Cu(+) ion jumps to sites with different electric field gradients, a process that interferes with the formation of rotational echoes. This broadening has been quantitatively analyzed for the (63)Cu and (65)Cu nuclei using a simple model in the literature to yield an activation barrier of 0.64 eV (61.7 kJ/mole) for the Cu(+) ion jumping motion responsible for the ionic conductivity that agrees with earlier results based on (63)Cu NMR relaxation times of static samples. PMID:21186877

  12. Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.

    PubMed

    Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek; Faber, Rasmus; Lacerda, Evanildo G; Sauer, Stephan P A

    2016-02-01

    Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles with noniterative triple excitations [CCSD(T)] calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr, and the AQZP basis set for Xe. For the dimers also, zero-point vibrational (ZPV) corrections are obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, ZPV, and relativistic corrections for the shieldings and chemical shifts is analyzed. © 2015 Wiley Periodicals, Inc. PMID:26503739

  13. Spin-bus concept of spin quantum computing

    SciTech Connect

    Mehring, Michael; Mende, Jens

    2006-05-15

    We present a spin-bus concept of quantum computing where an electron spin S=1/2 acts as a bus qubit connected to a finite number N of nuclear spins I=1/2 serving as client qubits. Spin-bus clusters are considered as local processing units and may be interconnected with other spin-bus clusters via electron-electron coupling in a scaled up version. Here we lay the ground for the basic functional unit with long qubit registers, provide the theory and experimental verification of correlated qubit states, and demonstrate the Deutsch algorithm. Experiments were performed on a qubyte plus one nuclear spin in a solid state system.

  14. Homonuclear decoupling for spectral simplification of carbon-13 enriched molecules in solution-state NMR enhanced by dissolution DNP.

    PubMed

    Chinthalapalli, Srinivas; Bornet, Aurélien; Carnevale, Diego; Jannin, Sami; Bodenhausen, Geoffrey

    2016-04-20

    Complex overlapping multiplets due to scalar couplings (n)J((13)C, (13)C) in fully (13)C-enriched molecules can be simplified by polychromatic irradiation of selected spins. The signal intensities of the remaining non-irradiated signals are proportional to the concentrations, as shown in this work for the anomeric (13)C signals of the α- and β-conformers of glucose. Homonuclear decoupling can therefore be useful for quantitative NMR studies. The resulting decoupled lineshapes show residual fine structures that have been investigated by means of numerical simulations. Simulations also show that homonuclear decoupling schemes remain effective despite inhomogeneous static fields that tend to hamper in cellulo and in vivo studies. Homonuclear decoupling schemes can be combined with dissolution DNP to obtain signal enhancements of more than four orders of magnitude. Polychromatic irradiation of selected spins does not cause significant losses of hyperpolarization of the remaining non-irradiated spins. PMID:27058951

  15. Nuclear spins, magnetic moments, and quadrupole moments of Cu isotopes from N=28 to N=46: Probes for core polarization effects

    SciTech Connect

    Vingerhoets, P.; Avgoulea, M.; Bissell, M. L.; De Rydt, M.; Neyens, G.; Flanagan, K. T.; Billowes, J.; Cheal, B.; Mane, E.; Blaum, K.; Schug, M.; Brown, B. A.; Forest, D. H.; Tungate, G.; Geppert, Ch.; Noertershaeuser, W.; Honma, M.; Kowalska, M.; Kraemer, J.; Krieger, A.

    2010-12-15

    Measurements of the ground-state nuclear spins and magnetic and quadrupole moments of the copper isotopes from {sup 61}Cu up to {sup 75}Cu are reported. The experiments were performed at the CERN online isotope mass separator (ISOLDE) facility, using the technique of collinear laser spectroscopy. The trend in the magnetic moments between the N=28 and N=50 shell closures is reasonably reproduced by large-scale shell-model calculations starting from a {sup 56}Ni core. The quadrupole moments reveal a strong polarization of the underlying Ni core when the neutron shell is opened, which is, however, strongly reduced at N=40 due to the parity change between the pf and g orbits. No enhanced core polarization is seen beyond N=40. Deviations between measured and calculated moments are attributed to the softness of the {sup 56}Ni core and weakening of the Z=28 and N=28 shell gaps.

  16. Crocus sativus Petals: Waste or Valuable Resource? The Answer of High-Resolution and High-Resolution Magic Angle Spinning Nuclear Magnetic Resonance.

    PubMed

    Righi, Valeria; Parenti, Francesca; Tugnoli, Vitaliano; Schenetti, Luisa; Mucci, Adele

    2015-09-30

    Intact Crocus sativus petals were studied for the first time by high-resolution magic angle spinning nuclear magnetic resonance (HR-MAS NMR) spectroscopy, revealing the presence of kinsenoside (2) and goodyeroside A (3), together with 3-hydroxy-γ-butyrolactone (4). These findings were confirmed by HR-NMR analysis of the ethanol extract of fresh petals and showed that, even though carried out rapidly, partial hydrolysis of glucopyranosyloxybutanolides occurs during extraction. On the other hand, kaempferol 3-O-sophoroside (1), which is "NMR-silent" in intact petals, is present in extracts. These results suggest to evaluate the utilization of saffron petals for phytopharmaceutical and nutraceutical purposes to exploit a waste product of massive production of commercial saffron and point to the application of HR-MAS NMR for monitoring bioactive compounds directly on intact petals, avoiding the extraction procedure and the consequent hydrolysis reaction. PMID:26367873

  17. Use of carbon-13 as a population marker for Anopheles arabiensis in a sterile insect technique (SIT) context

    PubMed Central

    Hood-Nowotny, Rebecca; Mayr, Leo; Knols, Bart GJ

    2006-01-01

    Background Monitoring of sterile to wild insect ratios in field populations can be useful to follow the progress in genetic control programmes such as the Sterile Insect Technique (SIT). Of the numerous methods for marking insects most are not suitable for use in mass rearing and mass release. Suitable ones include dye marking, genetic marking and chemical marking. Methods The feasibility of using the stable isotope of carbon, 13C, as a potential chemical marker for Anopheles arabiensis was evaluated in the laboratory. Labeled-13C glucose was incorporated into the larval diet in a powder or liquid form. The contribution of adult sugar feeding to the total mosquito carbon pool and the metabolically active carbon pool was determined by tracing the decline of the enrichment of the adult male mosquito as it switched from a labeled larval diet to an unlabeled adult diet. This decline in the adult was monitored by destructive sampling of the whole mosquito and analyzed using isotope ratio mass spectrometry. Results A two-pool model was used to describe the decline of the 13C-enrichment of adult mosquitoes. The proportion of the total adult carbon pool derived from the adult sugar diet over the life span of mosquitoes was determined and the ratio of structural carbon, with a low turnover rate to metabolically active non-structural carbon was assessed. The uptake and turnover of sugar in the metabolically active fraction suggests that after 3 days >70% of the active fraction carbon is derived from sugar feeding (increasing to >90% by day 7), indicating the high resource demand of male mosquitoes. Conclusion It was possible to "fix" the isotopic label in adult An. arabiensis and to detect the label at an appropriate concentration up to 21 days post-emergence. The optimum labeling treatment would cost around 250 US$ per million mosquitoes. Stable isotope marking may thus aid research on the fate of released insects besides other population-based ecological studies. PMID:16445865

  18. Geometrical spin symmetry and spin

    SciTech Connect

    Pestov, I. B.

    2011-07-15

    Unification of General Theory of Relativity and Quantum Mechanics leads to General Quantum Mechanics which includes into itself spindynamics as a theory of spin phenomena. The key concepts of spindynamics are geometrical spin symmetry and the spin field (space of defining representation of spin symmetry). The essence of spin is the bipolar structure of geometrical spin symmetry induced by the gravitational potential. The bipolar structure provides a natural derivation of the equations of spindynamics. Spindynamics involves all phenomena connected with spin and provides new understanding of the strong interaction.

  19. The Iodine Hvperfine Structure in the Microwave Spectrum of Ethyl Iodide: Nuclear Quadrupole and Spin Rotation Coupling

    NASA Astrophysics Data System (ADS)

    Lee, W. W.; Scherr, Lawrence M.; Barsh, Max K.

    1988-11-01

    Some rotational transitions of ethyl iodide, CH3CH2I, have been reinvestigated by microwave Fourier transform (MWFT) spectroscopy. The iodine hyperfine structure splittings were first ana lyzed using a direct diagonalization procedure of the complete quadrupole Hamiltonian matrix. The results of this analysis showed deviations from our measurements up to 60 kHz. A new analysis using additional spin rotation coupling matrix elements reproduces our measurements within the experi­mental error limit and decreases the standard deviation of the least squares fit from 28 kHz to only 4 kHz.

  20. High-pressure, high-temperature magic angle spinning nuclear magnetic resonance devices and processes for making and using same

    SciTech Connect

    Hu, Jian Zhi; Hu, Mary Y.; Townsend, Mark R.; Lercher, Johannes A.; Peden, Charles H. F.

    2015-10-06

    Re-usable ceramic magic angle spinning (MAS) NMR rotors constructed of high-mechanic strength ceramics are detailed that include a sample compartment that maintains high pressures up to at least about 200 atmospheres (atm) and high temperatures up to about least about 300.degree. C. during operation. The rotor designs minimize pressure losses stemming from penetration over an extended period of time. The present invention makes possible a variety of in-situ high pressure, high temperature MAS NMR experiments not previously achieved in the prior art.

  1. Origin of cluster spin glass and nuclear Schottky anomaly in Mn50Ni38.5Sn11.5 alloy

    NASA Astrophysics Data System (ADS)

    Ray, Mayukh K.; Bagani, K.; Mukhopadhyay, P. K.; Banerjee, S.

    2015-02-01

    The magnetic ground state of the Mn50Ni38.5Sn11.5 alloy is investigated through dc/ac magnetization and low-temperature (?0.15 \\text{K}) specific-heat (Cp(T)) measurements. The dc and ac magnetization measurements indicate that the system can be identified as a cluster spin glass (CSG) phase in a ferromagnetic (FM) background, and as a conjunction of these two phases an exchange bias effect (EBE) is observed in this system. The presence of coexisting phases is further supported by our Cp(T) measurement. We attribute the existence of the CSG phase to the antiferromagnetic (AFM) interaction arising from the Mn-Mn antisite disorder which further enhances through martensite transformation. The anomalous increase of C p below 0.7 K is due to the nuclear Schottky anomaly arising from the hyperfine splitting of the nuclear levels of Mn atoms. Detailed reasons for the observed behaviours are discussed in the paper.

  2. Enhanced spin-dependent parity-nonconservation effect in the 7 s 1/2 2S →6 d 5/2 2D transition in Fr: A possibility for unambiguous detection of the nuclear anapole moment

    NASA Astrophysics Data System (ADS)

    Sahoo, B. K.; Aoki, T.; Das, B. P.; Sakemi, Y.

    2016-03-01

    Employing the relativistic coupled-cluster method, comparative studies of the parity nonconserving electric dipole amplitudes for the 7 s 1/2 2S →6 d 5/2 2D transitions in 210Fr and 211Fr isotopes have been carried out. It is found that these transition amplitudes, sensitive only to the nuclear spin-dependent effects, are enhanced substantially owing to the very large contributions from the electron core-polarization effects in Fr. This translates to a relatively large and, in principle, measurable induced light shift, which would be a signature of nuclear spin-dependent parity nonconservation that is dominated by the nuclear anapole moment in a heavy atom like Fr. A plausible scheme to measure this quantity using the Cyclotron and Radioisotope Center (CYRIC) facility at Tohoku University has been outlined.

  3. Spin caloritronics

    NASA Astrophysics Data System (ADS)

    Bauer, Gerrit E. W.; Saitoh, Eiji; van Wees, Bart J.

    2012-05-01

    Spintronics is about the coupled electron spin and charge transport in condensed-matter structures and devices. The recently invigorated field of spin caloritronics focuses on the interaction of spins with heat currents, motivated by newly discovered physical effects and strategies to improve existing thermoelectric devices. Here we give an overview of our understanding and the experimental state-of-the-art concerning the coupling of spin, charge and heat currents in magnetic thin films and nanostructures. Known phenomena are classified either as independent electron (such as spin-dependent Seebeck) effects in metals that can be understood by a model of two parallel spin-transport channels with different thermoelectric properties, or as collective (such as spin Seebeck) effects, caused by spin waves, that also exist in insulating ferromagnets. The search to find applications -- for example heat sensors and waste heat recyclers -- is on.

  4. Nuclear Spins and Moments of Ga Isotopes Reveal Sudden Structural Changes between N=40 and N=50

    SciTech Connect

    Cheal, B.; Mane, E.; Billowes, J.; Charlwood, F. C.; Bissell, M. L.; Neyens, G.; Vingerhoets, P.; Blaum, K.; Schug, M.; Yordanov, D. T.; Brown, B. A.; Flanagan, K. T.; Forest, D. H.; Geppert, C.; Noertershaeuser, W.; Honma, M.; Jokinen, A.; Moore, I. D.; Kowalska, M.; Krieger, A.

    2010-06-25

    Collinear laser spectroscopy was performed on Ga (Z=31) isotopes at ISOLDE, CERN. A gas-filled linear Paul trap (ISCOOL) was used to extend measurements towards very neutron-rich isotopes (N=36-50). A ground state (g.s.) spin I=1/2 is measured for {sup 73}Ga, being near degenerate with a 3/2{sup -} isomer (75 eV < or approx. E{sub ex} < or approx. 1 keV). The {sup 79}Ga g.s., with I=3/2, is dominated by protons in the {pi}f{sub 5/2} orbital and in {sup 81}Ga the 5/2{sup -} level becomes the g.s. The data are compared to shell-model calculations in the f{sub 5/2}pg{sub 9/2} model space, calling for further theoretical developments and new experiments.

  5. Experimental differential cross sections, level densities, and spin cutoffs as a testing ground for nuclear reaction codes

    NASA Astrophysics Data System (ADS)

    Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Bürger, A.; Görgen, A.; Guttormsen, M.; Larsen, A. C.; Massey, T. N.; Siem, S.

    2013-11-01

    Proton double-differential cross sections from 59Co(α,p)62Ni, 57Fe(α,p)60Co, 56Fe(7Li,p)62Ni, and 55Mn(6Li,p)60Co reactions have been measured with 21-MeV α and 15-MeV lithium beams. Cross sections have been compared against calculations with the empire reaction code. Different input level density models have been tested. It was found that the Gilbert and Cameron [A. Gilbert and A. G. W. Cameron, Can. J. Phys.0008-420410.1139/p65-139 43, 1446 (1965)] level density model is best to reproduce experimental data. Level densities and spin cutoff parameters for 62Ni and 60Co above the excitation energy range of discrete levels (in continuum) have been obtained with a Monte Carlo technique. Excitation energy dependencies were found to be inconsistent with the Fermi-gas model.

  6. Nuclear structure explored by β-delayed decay spectroscopy of spin-polarized radioactive nuclei at TRIUMF ISAC-1. Intruder configurations in 29Mg and 30Mg, the nuclei in the region of island of inversion

    NASA Astrophysics Data System (ADS)

    Shimoda, T.; Tajiri, K.; Kura, K.; Odahara, A.; Suga, M.; Hirayama, Y.; Imai, N.; Miyatake, H.; Pearson, M.; Levy, C. D. P.; Jackson, K. P.; Legillon, R.; Petrache, C.; Fukuchi, T.; Hamatani, N.; Hori, T.; Kazato, M.; Kenmoku, Y.; Masue, T.; Nishibata, H.; Suzuki, T.; Takashima, A.; Yokoyama, R.

    2014-01-01

    Spin-polarized radioactive nuclear beams at TRIUMF enable a new spectroscopic method which efficiently assigns spins and parities of the daughter levels by taking advantage of the asymmetric β-decay of the polarized parent nucleus. This method was successfully applied to structure studies of 29Mg and 30Mg in connection with the physics of the "island of inversion". In 29Mg, two low-lying levels with intruder configuration were assigned. In 30Mg, coexistence of spherical shape, prolate shape and γ-collectivity was strongly suggested.

  7. Frozen spin targets in ribosomal structure research.

    PubMed

    Stuhrmann, H B

    1991-01-01

    Polarized neutron scattering strongly depends on nuclear spin polarisation, particularly on proton spin polarisation. A single proton in a deuterated environment then is as efficient as 10 electrons in X-ray anomalous diffraction. Neutron scattering from the nuclear spin label is controlled by the polarisation of neutron spins and nuclear spins. Pure deuteron spin labels and proton spin labels are created by NMR saturation. We report on results obtained from the large subunit of E. coli ribosomes which have been obtained at the research reactor of GKSS using the polarized target facility developed by CERN. The nuclear spins were oriented with respect to an external field by dynamic nuclear polarisation. Proton spin polarisations of more than 80% were obtained in ribosomes at temperatures below 0.5 K. At T = 130 mK the relaxation time of the polarized target is one month (frozen spin target). Polarized small-angle neutron scattering of the in situ structure of rRNA and the total ribosomal protein (TP) has been determined from the frozen spin targets of the large ribosomal subunit, which has been deuterated in the TP and rRNA respectively. The results agree with those from neutron scattering in H2O/D2O mixtures obtained at room temperature. This is a necessary prerequisite for the planned determination of the in situ structure of individual ribosomal proteins and especially of that of ribosome bound mRNA and tRNAs. PMID:1720669

  8. Dependence of nuclear quadrupole resonance transitions on the electric field gradient asymmetry parameter for nuclides with half-integer spins

    DOE PAGESBeta

    Cho, Herman

    2016-02-28

    Allowed transition energies and eigenstate expansions have been calculated and tabulated in numerical form as functions of the electric field gradient asymmetry parameter for the zero field Hamiltonian of quadrupolar nuclides with I = 3/2,5/2,7/2, and 9/2. These results are essential to interpret nuclear quadrupole resonance (NQR) spectra and extract accurate values of the electric field gradient tensors. Furthermore, applications of NQR methods to studies of electronic structure in heavy element systems are proposed.

  9. Orbital-dependent pairing effects in the nuclear spin-lattice relaxation rate of Sr2RuO4

    NASA Astrophysics Data System (ADS)

    Wysokiński, K. I.; Annett, James F.; Györffy, B. L.

    2009-01-01

    The p-wave chiral superconductor Sr2RuO4 is a quasi-two-dimensional, highly anisotropic system with three bands crossing the Fermi energy. Low temperature power law behaviour is observed in temperature-dependent physical properties, including specific heat, penetration depth and NMR relaxation rate, which is consistent with the existence of a line of nodes in the quasiparticle gap. However, the interpretation of these experiments is complicated by possible temperature dependences arising from the multi-band or orbital-dependent paring. In this paper we have calculated the NMR relaxation rate 1/T1 on the basis of a realistic orbital-specific, three-orbital, three-dimensional model with phenomenological coupling constants. The model leads to the ground state with chiral-gapless order parameter on the γ sheet of the Fermi level and with nodes on the remaining two sheets. Our results compare well with existing experimental 101Ru NQR data showing a relaxation rate 1/T1~T3 and no visible Hebel-Slichter-like peak below Tc. On the other hand, the diagonal dxy orbital projected components of the relaxation rate show a more complex behaviour, including a Hebel-Slichter-like peak below Tc. We speculate that these orbital dependences might be related to the differences observed between spin relaxation rates for 17O and 101Ru nuclei in this material.

  10. On Spin Fluctuations in Dense Matter and Skyrme Interactions

    SciTech Connect

    Sagawa, H.; Margueron, J.

    2009-05-07

    A modification of the standard Skyrme interaction is proposed so that the spin and spin-isospin instability is removed. The new terms are density dependent and modify only the spin p-h interaction in the case of spin-saturated system. The Landau parameters are examined to improve spin and spin-isospin properties of Skyrme interactions in finite nuclei and nuclear matter.

  11. Attempts at Using Iamcalc to Analyze Low Frequency Rotational Spectra of Molecules with Internal Rotation and Nuclear Spins

    NASA Astrophysics Data System (ADS)

    Dewberry, Christopher T.; Cooke, Stephen A.

    2010-06-01

    Recent progress in the fitting and analyses of simple methyl rotors to simultaneously account for internal rotation and nuclear hyperfine terms will be presented. The analyses have been attempted using Herb Pickett's IAMCALC program which acts as a ``front end" for the powerful SPFIT/SPCAT software. Progress has been made by simply appending hyperfine parameters to an IAMCALC-prepared SPFIT input file. This work has been prompted by our recent high resolution spectral measurements in the 1 - 21 GHz region on species such as methanol and methyl nitrite. Data will be presented together with comments on the validity of the fitting approach.

  12. Spinning angle optical calibration apparatus

    DOEpatents

    Beer, Stephen K.; Pratt, II, Harold R.

    1991-01-01

    An optical calibration apparatus is provided for calibrating and reproducing spinning angles in cross-polarization, nuclear magnetic resonance spectroscopy. An illuminated magnifying apparatus enables optical setting an accurate reproducing of spinning "magic angles" in cross-polarization, nuclear magnetic resonance spectroscopy experiments. A reference mark scribed on an edge of a spinning angle test sample holder is illuminated by a light source and viewed through a magnifying scope. When the "magic angle" of a sample material used as a standard is attained by varying the angular position of the sample holder, the coordinate position of the reference mark relative to a graduation or graduations on a reticle in the magnifying scope is noted. Thereafter, the spinning "magic angle" of a test material having similar nuclear properties to the standard is attained by returning the sample holder back to the originally noted coordinate position.

  13. Spectroscopy of composite solid-state spin environments for improved metrology with spin ensembles

    NASA Astrophysics Data System (ADS)

    Bar-Gill, Nir; Pham, Linh; Belthangady, Chinmay; Lesage, David; Cappellaro, Paola; Maze, Jeronimo; Lukin, Mikhail; Yacoby, Amir; Walsworth, Ronald

    2012-02-01

    For precision coherent measurements with ensembles of quantum spins the relevant Figure-of-Merit (FOM) is the product of spin density and coherence lifetime, which is generally limited by the dynamics of spin coupling to the environment. Significant effort has been invested in understanding the causes of decoherence in a diverse range of spin systems in order to increase the FOM and improve measurement sensitivity. Here, we apply a coherent spectroscopic technique to characterize the dynamics of a composite solid-state spin environment consisting of Nitrogen-Vacancy (NV) color centers in room temperature diamond coupled to baths of electronic spin (N) and nuclear spin (13C) impurities. For diamond samples with a wide range of NV densities and impurity spin concentrations we employ a dynamical decoupling technique to minimize coupling to the environment, and find similar values for the FOM, which is three orders of magnitude larger than previously achieved in any room-temperature solid-state spin system, and thus should enable greatly improved precision spin metrology. We also identify a suppression of electronic spin bath dynamics in the presence of a nuclear spin bath of sufficient nuclear spin concentration. This suppression could inform efforts to engineer samples with even larger FOM for solid-state spin ensemble metrology and collective quantum information processing.

  14. Nuclear Spin Lattice Relaxation and Conductivity Studies of the Non-Arrhenius Conductivity Behavior in Lithium Fast Ion Conducting Sulfide Glasses

    SciTech Connect

    Benjamin Michael Meyer

    2003-05-31

    As time progresses, the world is using up more of the planet's natural resources. Without technological advances, the day will eventually arrive when these natural resources will no longer be sufficient to supply all of the energy needs. As a result, society is seeing a push for the development of alternative fuel sources such as wind power, solar power, fuel cells, and etc. These pursuits are even occurring in the state of Iowa with increasing social pressure to incorporate larger percentages of ethanol in gasoline. Consumers are increasingly demanding that energy sources be more powerful, more durable, and, ultimately, more cost efficient. Fast Ionic Conducting (FIC) glasses are a material that offers great potential for the development of new batteries and/or fuel cells to help inspire the energy density of battery power supplies. This dissertation probes the mechanisms by which ions conduct in these glasses. A variety of different experimental techniques give a better understanding of the interesting materials science taking place within these systems. This dissertation discusses Nuclear Magnetic Resonance (NMR) techniques performed on FIC glasses over the past few years. These NMR results have been complimented with other measurement techniques, primarily impedance spectroscopy, to develop models that describe the mechanisms by which ionic conduction takes place and the dependence of the ion dynamics on the local structure of the glass. The aim of these measurements was to probe the cause of a non-Arrhenius behavior of the conductivity which has been seen at high temperatures in the silver thio-borosilicate glasses. One aspect that will be addressed is if this behavior is unique to silver containing fast ion conducting glasses. more specifically, this study will determine if a non-Arrhenius correlation time, {tau}, can be observed in the Nuclear Spin Lattice Relaxation (NSLR) measurements. If so, then can this behavior be modeled with a new single distribution of activation energies (DAE) to calculate the corresponding conductivity and relaxation rates as a function of temperature and frequency?

  15. Characterization of metabolic profile of intact non-tumor and tumor breast cells by high-resolution magic angle spinning nuclear magnetic resonance spectroscopy.

    PubMed

    Maria, Roberta M; Altei, Wanessa F; Andricopulo, Adriano D; Becceneri, Amanda B; Cominetti, Márcia R; Venâncio, Tiago; Colnago, Luiz A

    2015-11-01

    (1)H high-resolution magic angle spinning nuclear magnetic resonance ((1)H HR-MAS NMR) spectroscopy was used to analyze the metabolic profile of an intact non-tumor breast cell line (MCF-10A) and intact breast tumor cell lines (MCF-7 and MDA-MB-231). In the spectra of MCF-10A cells, six metabolites were assigned, with glucose and ethanol in higher concentrations. Fifteen metabolites were assigned in MCF-7 and MDA-MB-231 (1)H HR-MAS NMR spectra. They did not show glucose and ethanol, and the major component in both tumor cells was phosphocholine (higher in MDA-MB-231 than in MCF-7), which can be considered as a tumor biomarker of breast cancer malignant transformation. These tumor cells also show acetone signal that was higher in MDA-MB-231 cells than in MCF-7 cells. The high acetone level may be an indication of high demand for energy in MDA-MB-231 to maintain cell proliferation. The higher acetone and phosphocholine levels in MDA-MB-231 cells indicate the higher malignance of the cell line. Therefore, HR-MAS is a rapid reproducible method to study the metabolic profile of intact breast cells, with minimal sample preparation and contamination, which are critical in the analyses of slow-growth cells. PMID:26247715

  16. Metabolomics by Proton High-Resolution Magic-Angle-Spinning Nuclear Magnetic Resonance of Tomato Plants Treated with Two Secondary Metabolites Isolated from Trichoderma.

    PubMed

    Mazzei, Pierluigi; Vinale, Francesco; Woo, Sheridan Lois; Pascale, Alberto; Lorito, Matteo; Piccolo, Alessandro

    2016-05-11

    Trichoderma fungi release 6-pentyl-2H-pyran-2-one (1) and harzianic acid (2) secondary metabolites to improve plant growth and health protection. We isolated metabolites 1 and 2 from Trichoderma strains, whose different concentrations were used to treat seeds of Solanum lycopersicum. The metabolic profile in the resulting 15 day old tomato leaves was studied by high-resolution magic-angle-spinning nuclear magnetic resonance (HRMAS NMR) spectroscopy directly on the whole samples without any preliminary extraction. Principal component analysis (PCA) of HRMAS NMR showed significantly enhanced acetylcholine and γ-aminobutyric acid (GABA) content accompanied by variable amount of amino acids in samples treated with both Trichoderma secondary metabolites. Seed germination rates, seedling fresh weight, and the metabolome of tomato leaves were also dependent upon doses of metabolites 1 and 2 treatments. HRMAS NMR spectroscopy was proven to represent a rapid and reliable technique for evaluating specific changes in the metabolome of plant leaves and calibrating the best concentration of bioactive compounds required to stimulate plant growth. PMID:27088924

  17. Nuclear spin transitions in the kHz range in Rydberg matter clusters give precise values of the internal magnetic field from orbiting Rydberg electrons

    NASA Astrophysics Data System (ADS)

    Holmlid, Leif

    2009-03-01

    Clusters of the electronically excited condensed matter Rydberg matter (RM) are planar and sixfold symmetric with specific magic numbers N as shown by rotational spectroscopy of potassium K N clusters [L. Holmlid, Mol. Phys. 105 (2007) 933; L. Holmlid, J. Mol. Struct. 885 (2008) 122]. In radio frequency emission spectra from such clusters, features are observed that are due to the hyperfine interaction between the atomic nucleus 39K and two Rydberg electrons. These electrons exist in a doubly excited K atom at n″ = 5 or 6 in a "sleeping-top" type rotating cluster. Such low excited electrons were observed recently in optical intra-cavity experiments in K(RM), where the electrons in the conduction band are involved in the angular momentum conservation in the stimulated emission. Here we show that the agreement with the theoretical description of circular Rydberg states is excellent within ±0.2% in the magnetic field, invoking angular momentum conservation by electrons in the condensed phase. Sleeping-top clusters may form stacks of clusters, and it is likely that such stacks are the emitting entities involved in the two nuclear spin series observed.

  18. Phonon suppression of the coherence peak in nuclear spin relaxation rate in strong coupling superconductor TIMo 6Se 7.5. Comparison with high- Tc superconductor

    NASA Astrophysics Data System (ADS)

    Yoshio, Kitaoka; Shigeki, Ohsugi; Kunisuke, Asayama; Tsukio, Ohtani

    1992-03-01

    The phonon suppression effect on the coherence peak just below Tc in the nuclear spin relaxation rate {1}/{T 1} has been investigated by 205Tl NMR of a Chevrel phase superconductor TlMO 6Se 7.5 with Tc = 12.2 K. The lack of a coherence peak of 205( {1}/{T 1) } is demonstrated in a strong coupling superconductor TlMo 6Se 7.5 while the exponential decrease of {1}/{T 1} is confirmed over four orders of magnitude below 0.8 Tc (10 K) with 2 Δ=4.5 kBTc. As argued by Allen and Rainer, the strong electron-phonon decay channels open to excitation cause the unexpectedly strong damping of the quasi-particles in all dynamical properties, being the origin of the depression of the coherence peak. From a comparison with an s-wave model in which the quasi-particle damping is taken into account, it is reinforced that the unusual relaxation behavior observed in high- Tc cuprates, i.e. a power-lawT-dependence with no coherence peak below Tc cannot be accounted for by the conventional theory of the superconductivity and/or the model based on “s-wave” paring.

  19. (77)Se nuclear spin-lattice relaxation in binary Ge-Se glasses: insights into floppy versus rigid behavior of structural units.

    PubMed

    Sen, Sabyasachi; Kaseman, Derrick C; Hung, Ivan; Gan, Zhehong

    2015-04-30

    The mechanism of (77)Se nuclear spin-lattice relaxation is investigated in binary Ge-Se glasses. The (77)Se nuclides in Se-Se-Se chain sites relax faster via dipolar coupling fluctuation compared to those in Ge-Se-Ge sites shared by GeSe4 tetrahedra that relax slower via the fluctuation of the chemical shift anisotropy. The relaxation rate for the Se-Se-Se sites decreases markedly with increasing magnetic field, whereas that for the Ge-Se-Ge sites displays no appreciable dependence on the magnetic field such that the extent of differential relaxation between the two Se environments becomes small at high fields on the order of 19.6 T. The corresponding dynamical correlation time is three orders of magnitude shorter (∼10(-9) s) for the Se-Se-Se sites, compared to that for the Ge-Se-Ge sites (∼10(-6) s). The large decoupling in the time scale between these Se environments provides direct experimental support to the commonly made assumption that the selenium chains are mechanically floppy, and the interconnected GeSe4 tetrahedra form the rigid elements in the selenide glass structure. PMID:25848959

  20. Post-mortem changes in porcine M. longissimus studied by solid-state 13C cross-polarization magic-angle spinning nuclear magnetic resonance spectroscopy.

    PubMed

    Bertram, Hanne Christine; Jakobsen, Hans Jørgen; Andersen, Henrik Jørgen; Karlsson, Anders Hans; Engelsen, Søren Balling

    2003-03-26

    Solid-state (13)C cross-polarization (CP) magic-angle spinning (MAS) nuclear magnetic resonance (NMR) experiments are carried out for the first time on rapidly frozen muscle biopsies taken in M. longissimus in vivo and at 1 min, 45 min, and 24 h post-mortem from three pigs. Two of the pigs were CO(2)-stunned (control animals), and one was pre-slaughter-stressed (treadmill exercise) followed by electrical stunning to induce difference in metabolism post-mortem. (13)C resonance signals from saturated and unsaturated carbons in fatty acids, carboxylic carbons, and carbons in lactate and glycogen are identified in the solid-state NMR spectra. The (13)C CP MAS spectra obtained for post-mortem samples of the stressed, electrically stunned pig differ significantly from the post-mortem control samples, as the intensity of a resonance line appearing at 30 ppm, assigned to carbons of the methylene chains, is reduced for the stressed pig. This spectral difference is probably due to changes in lipid mobility and indicates altered membrane properties in the muscle of the stressed/electrically stunned animal when compared with the control animals already 1 min post-mortem. In addition, the post-mortem period changes in glycogen carbons can be estimated from the (13)C CP MAS spectra, yielding a correlation of r = 0.74 to subsequent biochemical determination of the glycogen content. PMID:12643674

  1. Nuclear properties of the exotic high-spin isomer [sup 178]Hf[sup m2] from collinear laser spectroscopy

    SciTech Connect

    Boos, N.; Le Blanc, F.; Krieg, M.; Pinard, J.; Huber, G.; Lunney, M.D.; Le Du, D.; Meunier, R.; Hussonnois, M.; Constantinescu, O.; Kim, J.B.; Briancon, C.; Crawford, J.E.; Duong, H.T.; Gangrski, Y.P.; Kuehl, T.; Markov, B.N.; Oganessian, Y.T.; Quentin, P.; Roussiere, B.; Sauvage, J. Institut de Physique Nucleaire, Institut National de Physique Nucleair e et de Physique des Particules Centre National de la Recherche Scientique, 91406 Orsay Laboratoire Aime Cotton, 91405 Orsay Centre de Spectrometrie Nucleaire et de Spectrometrie de MasseOrsay, Institut de Physique Nucleaire, Institut National de Physique Nucleaire et de Physique des Particules Centre National de la Recherche Scientique, 91406 Orsay Gesselschaft fuer Schwerionenforschung Darmstadt m.b.H., 64291 Darmstadt Foster Radiation Laboratory, McGill University, Montreal, Quebec Joint Institute for Nuclear Research, D

    1994-04-25

    The complete hyperfine spectrum in the optical transition 5[ital d][sup 2]6[ital s][sup 2] [sup 3][ital P][sub 2][r arrow]5[ital d]6[ital s][sup 2]6[ital p] [sup 1][ital P][sub 1] of [sup 178]Hf[sup m2] was recorded by collinear laser spectroscopy using nanogram amounts of samples. The quadrupole moment and isomer shift were determined for the first time as well as a precise value and the sign of the magnetic dipole moment. The change in nuclear mean-square charge radius between the isomeric state [sup 178]Hf[sup m2] and the ground state [sup 178]Hf[sup [ital g

  2. Fundamental Science Tools for Geologic Carbon Sequestration and Mineral Carbonation Chemistry: In Situ Magic Angle Spinning (MAS) Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Hoyt, D. W.; Turcu, R. V.; Sears, J. A.; Rosso, K. M.; Burton, S. D.; Kwak, J.; Felmy, A. R.; Hu, J.

    2010-12-01

    GCS is one of the most promising ways of mitigating atmospheric greenhouse gases. Mineral carbonation reactions are potentially important to the long-term sealing effectiveness of caprock but remain poorly predictable, particularly reactions occurring in low-water supercritical CO2(scCO2)-dominated environments where the chemistry has not been adequately explored. In situ probes that provide molecular-level information is desirable for investigating mechanisms and rates of GCS mineral carbonation reactions. MAS-NMR is a powerful tool for obtaining detailed molecular structure and dynamics information of a system regardless whether the system is in a solid, a liquid, a gaseous, or a supercritical state, or a mixture thereof. However, MAS NMR under scCO2 conditions has never been realized due to the tremendous technical difficulties of achieving and maintaining high pressure within a fast spinning MAS rotor. In this work, we report development of a unique high pressure MAS NMR capability, and its application to mineral carbonation chemistry in scCO2 under geologically relevant temperatures and pressures. Our high pressure MAS rotor has successfully maintained scCO2 conditions with minimal leakage over a period of 72 hours. Mineral carbonation reactions of a model magnesium silicate (forsterite) reacted with 96 bars scCO2 containing varying amounts of H2O (both below and above saturation of the scCO2) were investigated at 50○C. Figure 1 shows typical in situ 13C MAS NMR spectra demonstrating that the peaks corresponding to the reactants, intermediates, and the magnesium carbonation products are all observed in a single spectrum. For example, the scCO2 peak is located at 126.1 ppm. Reaction intermediates include the aqueous species HCO3-(160 ppm), partially hydrated/hydroxylated magnesium carbonates(166-168 ppm), and can easily be distinguished from final product magnesite(170 ppm). The new capability and this model mineral carbonation process will be overviewed in light of fundamental geochemical science needs for GCS implementation. Figure 1. 13C MAS NMR spectra of forsterite exposed to scCO2 300% saturated with water at 96 bars and 50°C. MAS rate=2.1 kHz.

  3. Revealing spin-spin correlations in atomic vapors and semiconductor heterostructures using spin noise spectroscopy

    NASA Astrophysics Data System (ADS)

    Roy, Dibyendu; Sinitsyn, Nikolai A.

    2014-03-01

    We discuss advantages and limitations of the spin noise spectroscopy for characterization of spin-spin correlations in various atomic vapors and semiconductor heterostructures. It is shown that all the relevant parameters of the quantum dot molecules including tunneling amplitudes with spin-conserving and spin-non-conserving interactions, decoherence rates, Coulomb repulsions, anisotropic g-factors and the distance between the dots can be determined by measuring properties of the spin noise power spectrum using a single linearly polarized detuned continuous-wave laser beam. Next we show that spin-spin interactions between two different species in an atomic vapor mixture can be revealed by measuring spin noise power spectrum with two laser beams. Finally we mention some relevant advances in spin noise spectroscopy for characterization of many-body interactions in correlated materials. This work was supported by the National Nuclear Security Administration of the U.S. DOE at LANL under Contract No. DE-AC52-06NA25396, and the LDRD Program at LANL

  4. Spin Technologies in Silicon Carbide

    NASA Astrophysics Data System (ADS)

    Klimov, Paul

    2015-03-01

    Over the past several decades SiC has evolved from being a simple abrasive to a versatile material platform for high-power electronics, optoelectronics, and nanomechanical devices. These technologies have been driven by advanced growth, doping, and processing capabilities, and the ready availability of large-area, single-crystal SiC wafers. Recent advances have also established SiC as a promising host for a novel class of technologies based on the spin of intrinsic color centers. In particular, the divacancies and related defects have ground-state electronic-spin triplets with ms-long coherence times that can be optically addressed near telecom wavelengths and manipulated with magnetic, electric, and strain fields. Recently, divacancy addressability has been extended to the single defect level, laying foundation for single spin technologies in SiC. This rapidly developing field has prompted research into the SiC material host to understand how defect-bound electron spins interact with their surrounding nuclear spin bath. Although nuclear spins are typically a major source of decoherence in color-center spin systems, they are also an important resource since they interact with magnetic fields orders of magnitude more weakly than electronic spins. This fact has motivated their use for quantum memories and ultra-sensitive sensors. In this talk I will review advances in this rapidly developing field and discuss our efforts towards this latter goal. This work was supported by the AFOSR, DARPA, and the NSF.

  5. High-spin properties from energy-energy correlation studies using the spin spectrometer

    SciTech Connect

    Lee, I.Y.

    1982-01-01

    The continuum ..gamma.. rays from /sup 130/Ce were studied using the spin spectrometer. One-dimensional and two-dimensional spectra were analyzed as a function of angle, spin and entry energy. Spin and temperature dependence of nuclear properties were observed.

  6. Basic spin physics.

    PubMed

    Pipe, J G

    1999-11-01

    Magnetic resonance imaging is fundamentally a measurement of the magnetism inherent in some nuclear isotopes; of these the proton, or hydrogen atom, is of particular interest for clinical applications. The magnetism in each nucleus is often referred to as spin. A strong, static magnetic field B0 is used to align spins, forming a magnetic density within the patient. A second, rotating magnetic field B1 (RF pulse) is applied for a short duration, which rotates the spins away from B0 in a process called excitation. After the spins are rotated away from B0, the RF pulse is turned off, and the spins precess about B0. As long as the spins are all pointing in the same direction at any one time (have phase coherence), they act in concert to create rapidly oscillating magnetic fields. These fields in turn create a current in an appropriately placed receiver coil, in a manner similar to that of an electrical generator. The precessing magnetization decays rapidly in a duration roughly given by the T2 time constant. At the same time, but at a slower rate, magnetization forms again along the direction of B0; the duration of this process is roughly expressed by the T1 time constant. The precessional frequency of each spin is proportional to the magnetic field experienced at the nucleus. Small variations in this magnetic field can have dramatic effects on the MR image, caused in part by loss of phase coherence. These magnetic field variations can arise because of magnet design, the magnetic properties (susceptibility) of tissues and other materials, and the nuclear environment unique to various sites within any given molecule. The loss of phase coherence can be effectively eliminated by the use of RF refocusing pulses. Conventional MR imaging experiments can be characterized as either gradient echo or spin echo, the latter indicating the use of a RF refocusing pulse, and by the parameters TR, TE, and flip angle alpha. Tissues, in turn, are characterized by their individual spin density, M0, and by the T1, T2, and T2* time constants. Knowledge of these parameters allows one to calculate the resulting signal from a given tissue for a given MR imaging experiment. PMID:10631671

  7. Efficient Transformation of Parahydrogen Spin Order into Heteronuclear Magnetization

    PubMed Central

    Cai, Chong; Coffey, Aaron M.; Shchepin, Roman V.; Chekmenev, Eduard Y.; Waddell, Kevin W.

    2015-01-01

    Spin order obtained in the strong coupling regime of protons from parahydrogen-induced hyperpolarization (PHIP) is initially captured as an ensemble of singlet states. For biomedical applications of PHIP, locking this spin order on long-lived heteronuclear storage nuclei increases spectral dispersion, reduces background interference from water protons, and eliminates the need to synchronize subsequent detection pulse sequences to accrued singlet-state evolution. A variety of traditional sequences such as INEPT or HMQC are available to interconvert heteronuclear single quantum coherences at high field, but new approaches are required for converting singlet states into heteronuclear single quantum coherences at low field in the strong coupling regime of protons. Described here is a consolidated pulse sequence that achieves this transformation of singlet-state spin order into heteronuclear magnetization across a wide range of scalar couplings in AA′X spin systems. Analytic solutions to the spin evolution are presented, and performance was validated experimentally in the parahydrogen addition product, 2-hydroxyethyl 1-13C-propionate-d3. Hyperpolarized carbon-13 signals were enhanced by a factor of several million relative to Boltzmann polarization in a static magnetic field of 47.5 mT (~13% polarization). We anticipate that this pulse sequence will provide efficient conversion of parahydrogen spin order over a broad range of emerging PHIP agents that feature AA′X spin systems. PMID:23214962

  8. BLACK HOLE-NEUTRON STAR MERGERS WITH A HOT NUCLEAR EQUATION OF STATE: OUTFLOW AND NEUTRINO-COOLED DISK FOR A LOW-MASS, HIGH-SPIN CASE

    SciTech Connect

    Deaton, M. Brett; Duez, Matthew D.; Foucart, Francois; O'Connor, Evan; Ott, Christian D.; Scheel, Mark A.; Szilagyi, Bela; Kidder, Lawrence E.; Muhlberger, Curran D. E-mail: m.duez@wsu.edu

    2013-10-10

    Neutrino emission significantly affects the evolution of the accretion tori formed in black hole-neutron star mergers. It removes energy from the disk, alters its composition, and provides a potential power source for a gamma-ray burst. To study these effects, simulations in general relativity with a hot microphysical equation of state (EOS) and neutrino feedback are needed. We present the first such simulation, using a neutrino leakage scheme for cooling to capture the most essential effects and considering a moderate mass (1.4 M{sub ☉} neutron star, 5.6 M{sub ☉} black hole), high-spin (black hole J/M {sup 2} = 0.9) system with the K{sub 0} = 220 MeV Lattimer-Swesty EOS. We find that about 0.08 M{sub ☉} of nuclear matter is ejected from the system, while another 0.3 M{sub ☉} forms a hot, compact accretion disk. The primary effects of the escaping neutrinos are (1) to make the disk much denser and more compact, (2) to cause the average electron fraction Y{sub e} of the disk to rise to about 0.2 and then gradually decrease again, and (3) to gradually cool the disk. The disk is initially hot (T ∼ 6 MeV) and luminous in neutrinos (L{sub ν} ∼ 10{sup 54} erg s{sup –1}), but the neutrino luminosity decreases by an order of magnitude over 50 ms of post-merger evolution.

  9. Magic Angle Spinning Nuclear Magnetic Resonance Characterization of Voltage-Dependent Anion Channel Gating in Two-Dimensional Lipid Crystalline Bilayers

    PubMed Central

    2015-01-01

    The N-terminus of the voltage-dependent anion channel (VDAC) has been proposed to contain the mechanistically important gating helices that modulate channel opening and closing. In this study, we utilize magic angle spinning nuclear magnetic resonance (MAS NMR) to determine the location and structure of the N-terminus for functional channels in lipid bilayers by measuring long-range 13C–13C distances between residues in the N-terminus and other domains of VDAC reconstituted into DMPC lipid bilayers. Our structural studies show that the distance between A14 Cβ in the N-terminal helix and S193 Cβ is ∼4–6 Å. Furthermore, VDAC phosphorylation by a mitochondrial kinase at residue S193 has been claimed to delay mitochondrial cell death by causing a conformational change that closes the channel, and a VDAC-Ser193Glu mutant has been reported to show properties very similar to those of phosphorylated VDAC in a cellular context. We expressed VDAC-S193E and reconstituted it into DMPC lipid bilayers. Two-dimensional 13C–13C correlation experiments showed chemical shift perturbations for residues located in the N-terminus, indicating possible structural perturbations to that region. However, electrophysiological data recorded on VDAC-S193E showed that channel characteristics were identical to those of wild type samples, indicating that phosphorylation of S193 does not directly affect channel gating. The combination of NMR and electrophysiological results allows us to discuss the validity of proposed gating models. PMID:25545271

  10. Quantum measurement of a mesoscopic spin ensemble

    SciTech Connect

    Giedke, G.; Taylor, J. M.; Lukin, M. D.; D'Alessandro, D.; Imamoglu, A.

    2006-09-15

    We describe a method for precise estimation of the polarization of a mesoscopic spin ensemble by using its coupling to a single two-level system. Our approach requires a minimal number of measurements on the two-level system for a given measurement precision. We consider the application of this method to the case of nuclear-spin ensemble defined by a single electron-charged quantum dot: we show that decreasing the electron spin dephasing due to nuclei and increasing the fidelity of nuclear-spin-based quantum memory could be within the reach of present day experiments.

  11. Spin symmetry in the antinucleon spectrum.

    PubMed

    Zhou, Shan-Gui; Meng, Jie; Ring, P

    2003-12-31

    We discuss spin and pseudospin symmetry in the spectrum of single nucleons and single antinucleons in a nucleus. As an example we use relativistic mean field theory to investigate single antinucleon spectra. We find a very well developed spin symmetry in single antineutron and single antiproton spectra. The dominant components of the wave functions of the spin doublet are almost identical. This spin symmetry in antiparticle spectra and the pseudospin symmetry in particle spectra have the same origin. However, it turns out that the spin symmetry in antinucleon spectra is much better developed than the pseudospin symmetry in normal nuclear single particle spectra. PMID:14754045

  12. Optoelectronic spin memories of electrons in semiconductors

    NASA Astrophysics Data System (ADS)

    Miah, M. Idrish

    2016-03-01

    We optically generate electron spins in semiconductors and apply an external magnetic field perpendicularly to them. Time-resolved photoluminescence measurements, pumped with a circularly polarized light, are performed to study the spin polarization and spin memory times in the semiconducting host. The measured spin polarization is found to be an exponential decay with the time delay of the probe. It is also found that the spin memory times, extracted from the polarization decays, enhance with the strength of the external magnetic field. However, at higher fields, the memory times get saturated to sub- μs because of the coupling for interacting electrons with the local nuclear field.

  13. Transfer of spin angular momentum from Cs vapor to nearby Cs salts through laser-induced spin currents

    SciTech Connect

    Ishikawa, K.; Patton, B.; Olsen, B. A.; Jau, Y.-Y.; Happer, W.

    2011-06-15

    Optical pumping of alkali-metal atoms in vapor cells causes spin currents to flow to the cell walls where excess angular momentum accumulates in the wall nuclei. Experiments reported here indicate that the substantial enhancement of the nuclear-spin polarization of salts at the cell walls is primarily due to the nuclear-spin current, with a lesser contribution from the electron-spin current of the vapor.

  14. Carbon-13 chemical-shift tensors in indigo: A two-dimensional NMR-ROCSA and DFT Study.

    PubMed

    Holmes, Sean T; Dybowski, Cecil

    2015-11-01

    The principal components of the (13)C NMR chemical-shift tensors for the eight unique carbon sites of crystalline indigo have been measured using the ROCSA pulse sequence. The chemical shifts have been assigned unambiguously to their respective nuclear sites through comparison of the experimental data to the results of density-functional calculations employing a refined X-ray diffraction structure. These measurements expand the database of measured aromatic (13)C chemical-shift tensors to the indole ring. Magnetic shielding calculations for hypoxanthine and adenosine are also reported. Comparisons of calculations that include the effect of the crystalline lattice with calculations that model indigo as an isolated molecule give an estimate of the intermolecular contribution to the magnetic shielding. PMID:26344134

  15. Microfabricated Spin Polarized Atomic Magnetometers

    NASA Astrophysics Data System (ADS)

    Jimenez Martinez, Ricardo

    Spin polarized atomic magnetometers involve the preparation of atomic spins and their detection for monitoring magnetic fields. Due to the fact that magnetic fields are ubiquitous in our world, spin polarized atomic magnetometers are used in a wide range of applications from the detection of magnetic fields generated by the human heart and brain to the detection of nuclear magnetic resonance. In this thesis we developed microfabricated spin polarized atomic magnetometers. These sensors are based on optical pumping and spin-exchange collisions between alkali atoms and noble gases contained in microfabricated millimeter-scale vapor cells. In the first part of the thesis, we improved different features of current microfabricated optical magnetometers. Specifically, we improved the bandwidth of these devices, without degrading their magnetic field sensitivity, by broadening their magnetic resonance through spin-exchange collisions between alkali atoms. We also implemented all-optical excitation techniques to avoid problems, such as the magnetic perturbation of the environment, induced by the radio-frequency fields used in some of these sensors. In the second part of the thesis we demonstrated a microfluidic chip for the optical production and detection of hyperpolarized Xe gas through spin-exchange collisions with optically pumped Rb atoms. These devices are critical for the widespread use of spin polarized atomic magnetometers in applications requiring simple, compact, low-cost, and portable instrumentation.

  16. Spin resonance without spin splitting

    NASA Astrophysics Data System (ADS)

    Hell, M.; Sothmann, B.; Leijnse, M.; Wegewijs, M. R.; König, J.

    2015-05-01

    We predict that a single-level quantum dot without discernible splitting of its spin states develops a spin-precession resonance in charge transport when embedded into a spin valve. The resonance occurs in the generic situation of Coulomb blockaded transport with ferromagnetic leads whose polarizations deviate from perfect antiparallel alignment. The resonance appears when electrically tuning the interaction-induced exchange field perpendicular to one of the polarizations—a simple condition relying on vectors in contrast to usual resonance conditions associated with energy splittings. The spin resonance can be detected by stationary d I /d V spectroscopy and by oscillations in the time-averaged current using a gate-pulsing scheme. The generic noncollinearity of the ferromagnets and junction asymmetry allow for an all-electric determination of the spin-injection asymmetry, the anisotropy of spin relaxation, and the magnitude of the exchange field. We also investigate the impact of a nearby superconductor on the resonance position. Our simplistic model turns out to be generic for a broad class of coherent few-level quantum systems.

  17. Carbon-13 NMR studies of salt shock-induced carbohydrate turnover in the marine cyanobacterium Agmenellum quadruplicatum

    NASA Technical Reports Server (NTRS)

    Tel-Or, E.; Spath, S.; Packer, L.; Mehlhorn, R. J.

    1986-01-01

    Carbon turnover in response to abrupt changes in salinity, including the mobilization of glycogen for use in osmoregulation was studied with pulse-chase strategies utilizing nuclear magnetic resonance (NMR)-silent and NMR-detectable 12C and 13C isotopes, respectively. Growth of Agmenellum quadruplicatum in 30%-enriched 13C bicarbonate provided sufficient NMR-detectability of intracellular organic osmoregulants for these studies. A comparison of NMR spectra of intact cells and their ethanol extracts showed that the intact cell data were suitable for quantitative work, and, when combined with ESR measurements of cell volumes, yielded intracellular glucosylglycerol concentrations without disrupting the cells. NMR pulse-chase experiments were used to show that 13C-enriched glycogen, which had previously been accumulated by the cells under nitrogen-limited growth at low salinities, could be utilized for the synthesis of glucosylglycerol when the cells were abruptly transferred to hypersaline media, but only in the light. It was also shown that the accumulation of glucosylglycerol in the light occurred on a time scale similar to that of cell doubling. Depletion of glucosylglycerol when cells abruptly transferred to lower salinities appeared to be rapid--the intracellular pool of this osmoregulant was decreased 2-fold within 2 hours of hypotonic shock.

  18. High-resolution mono- and multidimensional magic angle spinning 1H nuclear magnetic resonance of membrane peptides in nondeuterated lipid membranes and H2O.

    PubMed Central

    Le Guernevé, C; Seigneuret, M

    1996-01-01

    High-speed (14 kHz) solid-state magic angle spinning (MAS) 1H NMR has been applied to several membrane peptides incorporated into nondeuterated dilauroyl or dimyristoylphosphatidylcholine membranes suspended in H2O. It is shown that solvent suppression methods derived from solution NMR, such as presaturation or jump-return, can be used to reduce water resonance, even at relatively high water content. In addition, regioselective excitation of 1H peptide resonances promotes an efficient suppression of lipid resonances, even in cases where these are initially two orders of magnitude more intense. As a consequence, 1H MAS spectra of the peptide low-field region are obtained without interference from water and lipid signals. These display resonances from amide and other exchangeable 1H as well as from aromatic nonexchangeable 1H. The spectral resolution depends on the specific types of resonance and membrane peptide. For small amphiphilic or hydrophobic oligopeptides, resolution of most individual amide resonance is achieved, whereas for the transmembrane peptide gramicidin A, an unresolved amide spectrum is obtained. Partial resolution of aromatic 1H occurs in all cases. Multidimensional 1H-MAS spectra of membrane peptides can also be obtained by using water suppression and regioselective excitation. For gramicidin A, F2-regioselective 2D nuclear Overhauser effect spectroscopy (NOESY) spectra are dominated by intermolecular through-space connectivities between peptide aromatic or formyl 1H and lipid 1H. These appear to be compatible with the known structure and topography of the gramicidin pore. On the other hand, for the amphiphilic peptide leucine-enkephalin, F2-regioselective NOESY spectra mostly display cross-peaks originating from though-space proximities of amide or aromatic 1H with themselves and with aliphatic 1H. F3-regioselective 3D NOESY-NOESY spectra can be used to obtain through-space correlations within aliphatic 1H. Such intrapeptide proximities should allow determination of the conformation of the peptide in membranes. It is suggested that high-speed MAS multidimensional 1H NMR of peptides in nondeuterated membranes and in H2O can be used for studies of both peptide structure and lipid-peptide interactions. Images FIGURE 8 PMID:8913601

  19. Studies of individual carbon sites of proteins in solution by natural abundance carbon 13 nuclear magnetic resonance spectroscopy. Strategies for assignments.

    PubMed

    Oldfield, E; Norton, R S; Allerhand, A

    1975-08-25

    Natural abundance 13C Fourier transform NMR spectra (at 15.18 MHz, in 20-mm sample tubes) of aqueous native proteins yield numerous narrow single carbon resonances of nonprotonated aromatic carbons. Techniques for the assignment of these resonances are presented. Each technique is applied to one or more of the following proteins: ferricytochrome c from horse heart and Candida krusei, ferrocytochrome c and cyanoferricytochrome c from horse heart, lysozyme from hen egg white, cyanoferrimyoglobins from horse and sperm whale skeletal muscle, and carbon monoxide myoglobin from horse. In all of the protein spectra we have examined, methine aromatic carbons give rise to broad bands. Studies of the narrow resonances of nonprotonated aromatic carbons of proteins are facilitated by removal of these broad bands by means of the convolution-difference method, preferably from spectra recorded under conditions of noise-modulated off-resonance proton decoupling. We present a summary of the chemical shift ranges for the various types of nonprotonated aromatic carbons of amino acid residues and hemes of diamagnetic proteins, based on our results for hen egg white lysozyme, horse heart ferrocytochrome c, horse carbon monoxide myoglobin, and carbon monoxide hemoglobins from various species... PMID:169240

  20. Comparative carbon-13, nitrogen-15, and phosphorus-31 nuclear magnetic resonance study on the flavodoxins from Clostridium MP, Megasphaera elsdenii, and Azotobacter vinelandii

    SciTech Connect

    Vervoort, J.; Mueller, F.; Mayhew, S.G.; van den Berg, W.A.M.; Moonen, C.T.W.; Bacher, A.

    1986-11-04

    The flavodoxins from Megasphaera elsdenii, Clostridium MP, and Azotobacter vinelandii were studied by /sup 13/C, /sup 15/N, and /sup 31/P NMR techniques by using various selectivity enriched oxidized riboflavin 5'-phosphate (FMN) derivatives. It is shown that the ..pi.. electron distribution in protein-bound flavin differs from that of free flavin and depends also on the apoflavoprotein used. In the oxidized state Clostridium MP and M. elsdenii flavodoxins are very similar with respect to specific hydrogen bond interaction between FMN and the apoprotein and the electronic structure of flavin. A vinelandii flavodoxin differs from these flavodoxins in both respects, but it also differs from Desulfovibrio vulgaris flavodoxin. The similarities between A. vinelandii and D. vulgaris flavodoxins are greater than the similarities with the other two flavodoxins. The differences in the ..pi.. electron distribution in the FMN of reduced flavodoxins from A. vinelandii and D. vulgaris are even greater, but the hydrogen bond patterns between the reduced flavins and the apoflavodoxins are very similar. In the reduced state all flavodoxins studied contain an ionized prosthetic group and the isoalloxazine ring is in a planar conformation. The results are compared with existing three-dimensional data and discussed with respect to the various possible mesomeric structures in protein-bound FMN. The results are discussed in light of the proposed hypothesis that specific hydrogen bonding to the protein-bound flavin determines the specific biological activity of a particular flavoprotein.

  1. /sup 13/C nuclear magnetic resonance studies of the biosynthesis by Microbacterium ammoniaphilum of L-glutamate selectively enriched with carbon-13

    SciTech Connect

    Walker, T.E.; Han, C.H.; Kollman, V.H.; London, R.E.; Matwiyoff, N.A.

    1982-02-10

    /sup 13/C NMR of isotopically enriched metabolites has been used to study the metabolism of Microbacterium ammoniaphilum, a bacterium which excretes large quantities of L-glutamic acid into the medium. Biosynthesis from 90% (1-/sup 13/C) glucose results in relatively high specificity of the label, with (2,4-/sup 13/C/sub 2/) glutamate as the major product. The predominant biosynthetic pathway for synthesis of glutamate from glucose was determined to be the Embden Meyerhof glycolytic pathway followed by P-enolpyruvate carboxylase and the first third of the Krebs cycle. Different metabolic pathways are associated with different correlations in the enrichment of the carbons, reflected in the spectrum as different /sup 13/C-/sup 13/C scalar multiplet intensities. Hence, intensity and /sup 13/C-/sup 13/C multiplet analysis allows quantitation of the pathways involved. Although blockage of the Krebs cycle at the ..cap alpha..-ketoglutarate dehydrogenase step is the basis for the accumulation of glutamate, significant Krebs cycle activity was found in glucose grown cells, and extensive Krebs cycle activity in cells metabolizing (1-/sup 13/C) acetate. In addition to the observation of the expected metabolites, the disaccharide ..cap alpha..,..cap alpha..-trehalose and ..cap alpha..,..beta..-glucosylamine were identified from the /sup 13/C NMR spectra.

  2. Exploring the conformational energy landscape of glassy disaccharides by cross polarization magic angle spinning 13C nuclear magnetic resonance and numerical simulations. II. Enhanced molecular flexibility in amorphous trehalose

    NASA Astrophysics Data System (ADS)

    Lefort, Ronan; Bordat, Patrice; Cesaro, Attilio; Descamps, Marc

    2007-01-01

    This paper uses chemical shift surfaces to simulate experimental C13 cross polarization magic angle spinning spectra for amorphous solid state disaccharides, paying particular attention to the glycosidic linkage atoms in trehalose, sucrose, and lactose. The combination of molecular mechanics with density functional theory/gauge invariant atomic orbital ab initio methods provides reliable structural information on the conformational distribution in the glass. The results are interpreted in terms of an enhanced flexibility that trehalose possesses in the amorphous solid state, at least on the time scale of C13 nuclear magnetic resonance measurements. Implications of these findings for the fragility of trehalose glass and bioprotectant action are discussed.

  3. Spin-dependent recombination and hyperfine interaction at deep defects

    NASA Astrophysics Data System (ADS)

    Ivchenko, E. L.; Bakaleinikov, L. A.; Kalevich, V. K.

    2015-05-01

    We present a theoretical study of optical electron-spin orientation and spin-dependent Shockley-Read-Hall recombination in the longitudinal magnetic field, taking into account the hyperfine coupling between the bound-electron spin and the nuclear spin of a deep paramagnetic center. The master rate equations for the coupled system are extended to describe the nuclear spin relaxation by using two distinct relaxation times, τn 1 and τn 2, respectively, for defect states with one and two (singlet) bound electrons. The general theory is developed for an arbitrary value of the nuclear spin I . The magnetic-field and excitation-power dependencies of the electron and nuclear spin polarizations are calculated for the value of I =1 /2 . In this particular case the nuclear effects can be taken into account by a simple replacement of the bound-electron spin relaxation time by an effective time dependent on free-electron and hole densities and free-electron spin polarization. The role of nuclear spin relaxation is visualized by isolines of the electron spin polarization on a two-dimensional graph with the axes log2(τn 1) and log2(τn 2) .

  4. Spin ejector

    DOEpatents

    Andersen, John A.; Flanigan, John J.; Kindley, Robert J.

    1978-01-01

    The disclosure relates to an apparatus for spin ejecting a body having a flat plate base containing bosses. The apparatus has a base plate and a main ejection shaft extending perpendicularly from the base plate. A compressible cylindrical spring is disposed about the shaft. Bearings are located between the shaft and the spring. A housing containing a helical aperture releasably engages the base plate and surrounds the shaft bearings and the spring. A piston having an aperture follower disposed in the housing aperture is seated on the spring and is guided by the shaft and the aperture. The spring is compressed and when released causes the piston to spin eject the body.

  5. Spin and spin-isospin instabilities and Landau parameters of Skyrme interactions with tensor correlations

    SciTech Connect

    Cao Ligang; Colo, Gianluca; Sagawa, Hiroyuki

    2010-04-15

    The Landau parameters of Skyrme interactions in the spin and spin-isospin channels are studied using various Skyrme effective interactions with and without tensor correlations. We focus on the role of the tensor terms on the spin and spin-isospin instabilities that can occur in nuclear matter above saturation density. We point out that these instabilities are realized in nuclear matter at the critical density of about two times the saturation density for all the adopted parameter sets. The critical density is shown to be very much dependent not only on the choice of the Skyrme parameter set, but also on the inclusion of the tensor terms.

  6. Phenyl ring flips in crystals of bis-(4-chlorophenyl)-sulphone and a binary criterion for distinguishing chemical exchange from spin diffusion in deuteron exchange nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Speier, P.

    1998-12-01

    We demonstrate by selective saturation deuteron NMR experiments on a deuterated crystal of bis-(4-chlorophenyl)-sulphone (BCPS, the 'butterfly molecule') that, in the crystalline state, the two phenyl rings of this molecule are flipping through 180o. This process is thermally activated, the kinetic parameters are Delta E = (71 +- 5) kJmol-1 and k0 = 10 15.5+-0.8 S-1. Our spectra also indicate a slow magnetization transfer, on a time scale of 50s at room temperature, between deuterons located on different wings of the molecule. Flips of the molecule as a whole about a crystal and molecular twofold axis would account for this magnetization transfer. An alternative explanation is spin diffusion. To discriminate between these two possibilities we develop and apply a new criterion. It exploits the fact that the sign of quadrupolar order transferred between two I = 1 spin ensembles with quadrupole splittings of opposite sign depends on whether the quadrupolar order transfer occurs via chemical exchange or via spin diffusion. This criterion thus allows one, in a single experiment, to discriminate between chemical exchange and spin diffusion in a yes/no fashion. We therefore call it binary quadrupolar order criterion. Its application to BCPS yields the result that the observed slow magnetization transfer is due to spin diffusion and that the BCPS molecules are not flipping as a whole on a time scale of 50s at room temperature.

  7. Quantum spin coherence in halogen-modified Cr7Ni molecular nanomagnets

    NASA Astrophysics Data System (ADS)

    Kaminski, Danielle; Webber, Amy L.; Wedge, Christopher J.; Liu, Junjie; Timco, Grigore A.; Vitorica-Yrezabal, Iigo J.; McInnes, Eric J. L.; Winpenny, Richard E. P.; Ardavan, Arzhang

    2014-11-01

    Among the factors determining the quantum coherence of the spin in molecular magnets are the presence and the nature of nuclear spins in the molecule. We have explored modifying the nuclear-spin environment in Cr7Ni -based molecular nanomagnets by replacing hydrogen atoms with deuterium or the halogen atoms, fluorine or chlorine. We find that the spin coherence, studied at low temperatures by pulsed electron-spin resonance, is modified by a range of factors, including nuclear spin and magnetic moment, changes in dynamics owing to nuclear mass, and molecular morphology changes.

  8. Microtesla MRI with dynamic nuclear polarization

    NASA Astrophysics Data System (ADS)

    Zotev, Vadim S.; Owens, Tuba; Matlashov, Andrei N.; Savukov, Igor M.; Gomez, John J.; Espy, Michelle A.

    2010-11-01

    Magnetic resonance imaging at microtesla fields is a promising imaging method that combines the pre-polarization technique and broadband signal reception by superconducting quantum interference device (SQUID) sensors to enable in vivo MRI at microtesla-range magnetic fields similar in strength to the Earth magnetic field. Despite significant advances in recent years, the potential of microtesla MRI for biomedical imaging is limited by its insufficient signal-to-noise ratio due to a relatively low sample polarization. Dynamic nuclear polarization (DNP) is a widely used approach that allows polarization enhancement by 2-4 orders of magnitude without an increase in the polarizing field strength. In this work, the first implementation of microtesla MRI with Overhauser DNP and SQUID signal detection is described. The first measurements of carbon-13 NMR spectra at microtesla fields are also reported. The experiments were performed at the measurement field of 96 μT, corresponding to Larmor frequency of 4 kHz for protons and 1 kHz for carbon-13. The Overhauser DNP was carried out at 3.5-5.7 mT fields using rf irradiation at 120 MHz. Objects for imaging included water phantoms and a cactus plant. Aqueous solutions of metabolically relevant sodium bicarbonate, pyruvate, alanine, and lactate, labeled with carbon-13, were used for NMR studies. All the samples were doped with TEMPO free radicals. The Overhauser DNP enabled nuclear polarization enhancement by factor as large as -95 for protons and as large as -200 for carbon-13, corresponding to thermal polarizations at 0.33 T and 1.1 T fields, respectively. These results demonstrate that SQUID-based microtesla MRI can be naturally combined with Overhauser DNP in one system, and that its signal-to-noise performance is greatly improved in this case. They also suggest that microtesla MRI can become an efficient tool for in vivo imaging of hyperpolarized carbon-13, produced by low-temperature dissolution DNP.

  9. Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X = H,F,Cl,Br,I) compounds.

    PubMed

    Aucar, I Agustín; Gómez, Sergio S; Melo, Juan I; Giribet, Claudia C; Ruiz de Azúa, Martín C

    2013-04-01

    In the present work, numerical results of the nuclear spin-rotation (SR) tensor in the series of compounds HX (X = H,F,Cl,Br,I) within relativistic 4-component expressions obtained by Aucar et al. [J. Chem. Phys. 136, 204119 (2012)] are presented. The SR tensors of both the H and X nuclei are discussed. Calculations were carried out within the relativistic Linear Response formalism at the Random Phase Approximation with the DIRAC program. For the halogen nucleus X, correlation effects on the non-relativistic values are shown to be of similar magnitude and opposite sign to relativistic effects. For the light H nucleus, by means of the linear response within the elimination of the small component approach it is shown that the whole relativistic effect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield differences smaller than 2%-3% in all cases. The validity of "Flygare's relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed. PMID:23574208

  10. Electric probe for spin transition and fluctuation

    NASA Astrophysics Data System (ADS)

    Qiu, Zhiyong; Li, Jia; Hou, Dazhi; Arenholz, Elke; N'diaye, Alpha T.; Tan, Ali; Uchida, Ken-Ichi; Sato, Koji; Tserkovnyak, Yaroslov; Qiu, Z. Q.; Saitoh, Eiji

    Spin fluctuation and transition have always been one of central topics of magnetism and condense matter science. To probe them, neutron scatterings have been used as powerful tools. A part of neutrons injected into a sample is scattered by spin fluctuation inside the sample. This process transcribes the spin fluctuation onto scattering intensity, which is commonly represented by dynamical magnetic susceptibility of the sample and is maximized at magnetic phase transitions. Importantly, a neutron carries spin without electric charge, and it thus can bring spin into a sample without being disturbed by electric energy: an advantage of neutrons, although large facilities such as a nuclear reactor is necessary. Here we show that spin pumping, frequently used in nanoscale spintronic devices, provides a desktop micro probe for spin fluctuation and transition; not only a neutron beam, spin current is also a flux of spin without an electric charge and its transport reflects spin fluctuation in a sample. We demonstrate detection of anti-ferromagnetic transition in ultra-thin CoO films via frequency dependent spin-current transmission measurements.

  11. Spin Relaxation and Hyperfine Effects in Electrical Spin Injection

    NASA Astrophysics Data System (ADS)

    Strand, J.; Schultz, B. D.; Lou, X.; Isakovic, A. F.; Adelmann, C.; Palmstrm, C. J.; Crowell, P. A.

    2004-03-01

    We have completed a study of the bias dependence of the electroluminescence polarization (ELP) in ferromagnet-semiconductor light emitting-diodes. The data include ELP and optical pumping measurements in transverse and longitudinal magnetic fields. These results allow for detailed modeling of the bias dependence of the electron spin relaxation time as well as the hyperfine field resulting from dynamic nuclear polarization (DNP). In longitudinal fields, the ELP signal increases rapidly at low bias, reaches a maximum, and then decreases slowly with increasing voltage. We interpret the rapid rise as an enhancement of the steady-state spin polarization with increasing injection rate. The slow decrease at higher voltages is due to spin relaxation of hot electrons by the Dyakonov-Perel mechanism. In the transverse geometry, the bias dependence of the ELP signal is dominated by the dependence of the DNP process on injection rate, and NMR measurements are used to deduce the nuclear spin relaxation rate in low magnetic fields. The suppression of the DNP mechanism in very small fields (less than 50 Oe at 20 K) will be discussed. This work was supported by the DARPA SPINS program, ONR, and the University of Minnesota MRSEC(NSF DMR-0212032).

  12. Research highlights with the spin spectrometer

    SciTech Connect

    Sarantites, D.G.; Jaeaeskelaeinen, M.; Dilmanian, F.A.; Puchta, H.; Woodward, R.; Beene, J.R.; Hensley, D.C.; Halbert, M.L.; Hattula, J.; Barker, J.H.

    1982-01-01

    The excitation energy and angular momentum dependence of the entry states in fusion reactions measured with the spin spectrometer is discussed. A new decay mode involving the onset of localized stretched dipole radiation at half the accompanying stretched E2 collective radiation is found in /sup 157 -161/Yb. The appearance of this mode correlates smoothly with neutron number and spin. Possible interpretations are presented in terms of the evolution of the nuclear shapes from prolate to aligned-quasiparticle oblate to collective oblate and then to triaxial. Evidence for nuclear deformation that increases with spin at very high excitation is presented based on ..cap alpha..-particle angular distributions measured relative to the spin direction, using a new method for deriving the spin alignment.

  13. Emergent spin

    SciTech Connect

    Creutz, Michael

    2014-03-15

    Quantum mechanics and relativity in the continuum imply the well known spin–statistics connection. However for particles hopping on a lattice, there is no such constraint. If a lattice model yields a relativistic field theory in a continuum limit, this constraint must “emerge” for physical excitations. We discuss a few models where a spin-less fermion hopping on a lattice gives excitations which satisfy the continuum Dirac equation. This includes such well known systems such as graphene and staggered fermions. -- Highlights: •The spin–statistics theorem is not required for particles on a lattice. •Spin emerges dynamically when spinless fermions have a relativistic continuum limit. •Graphene and staggered fermions are examples of this phenomenon. •The phenomenon is intimately tied to chiral symmetry and fermion doubling. •Anomaly cancellation is a crucial feature of any valid lattice fermion action.

  14. Estimating groundwater mixing and origin in an overexploited aquifer in Guanajuato, Mexico, using stable isotopes (strontium-87, carbon-13, deuterium and oxygen-18).

    PubMed

    Horst, Axel; Mahlknecht, Jürgen; Merkel, Broder J

    2007-12-01

    Stable Isotopes (strontium-87, deuterium and oxygen-18, carbon-13) have been used to reveal different sources of groundwater and mixing processes in the aquifer of the Silao-Romita Valley in the state of Guanajuato, Mexico. Calcite dissolution appeared to be the main process of strontium release leading to relatively equal (87)Sr/(86)Sr ratios of 0.7042-0.7062 throughout the study area which could be confirmed by samples of carbonate rocks having similar Sr ratios (0.7041-0.7073). delta(13)C values (-11.91- -6.87 per thousand VPDB) of groundwaters confirmed the solution of carbonates but indicated furthermore influences of soil-CO(2). Deuterium and (18)O contents showed a relatively narrow range of-80.1- -70.0 per thousand VSMOW and -10.2- -8.8 per thousand, VSMOW, respectively but are affected by evaporation and mixing processes. The use of delta(13)C together with (87)Sr/(86)Sr revealed three possible sources: (i) carbonate-controlled waters showing generally higher Sr-concentrations, (ii) fissure waters with low-strontium contents and (iii) infiltrating water which is characterized by low delta(13)C and (87)Sr/(86)Sr ratios. The third component is affected by evaporation processes taking place before and during infiltration which might be increased by extraction and reinfiltration (irrigation return flow). PMID:18041622

  15. Exclusive processes in QCD and spin-spin correlations

    SciTech Connect

    de Teramond, G.F.

    1988-09-01

    The unexpected spin behavior observed in hard proton-proton collisions is described in terms of new degrees of freedom associated with the onset of strange and charmed thresholds. The deviation from dimensional scaling laws, the anomalous broadening of angular distributions, and the unusual energy dependence of pp quasielastic scattering in nuclear targets are also consistent with the onset of highly inelastic contributions to elastic pp amplitudes interfering with a perturbative QCD background. The model predicts significant charm production above 12 GeV/c and a relaxation of the spin correlation parameters to their scaling values at higher energies. 13 refs., 3 figs.

  16. Influences of Initial States on Entanglement Dynamics of Two Central Spins in a Spin Environment

    NASA Astrophysics Data System (ADS)

    Yu, Wen-Jian; Xu, Bao-Ming; Li, Lin; Zou, Jian; Li, Hai; Shao, Bin

    2016-03-01

    We investigate the entanglement dynamics of two electronic spins coupled to a bath of nuclear spins for two special cases, one is that two central spins both interact with a common bath, and the other is that one of two spins interacts with a bath. We consider three types of initial states with different correlations between the system and the bath, i.e., quantum correlation, classical correlation, and no-correlation. We show that the initial correlations (no matter quantum correlations or classical correlations) can effectively avoid the occurrence of entanglement sudden death. Irrespective of whether both two spins or only one of the two spins interacts with the bath, the system can gain more entanglement in the process of the time evolution for initial quantum correlations. In addition, we find that the effects of the distribution of coupling constants on entanglement dynamics crucially depend on the initial state of the spin bath.

  17. Spin-lattice relaxation of heavy spin-1/2 nuclei in diamagnetic solids: A Raman process mediated by spin-rotation interaction

    NASA Astrophysics Data System (ADS)

    Vega, Alexander J.; Beckmann, Peter A.; Bai, Shi; Dybowski, Cecil

    2006-12-01

    We present a theory for the nuclear spin-lattice relaxation of heavy spin-1/2 nuclei in solids, which explains within an order of magnitude the unexpectedly effective lead and thallium nuclear spin-lattice relaxation rates observed in the ionic solids lead molybdate, lead chloride, lead nitrate, thallium nitrate, thallium nitrite, and thallium perchlorate. The observed rates are proportional to the square of the temperature and are independent of magnetic field. This rules out all known mechanisms usually employed to model nuclear spin relaxation in lighter spin-1/2 nuclei. The relaxation is caused by a Raman process involving the interactions between nuclear spins and lattice vibrations via a fluctuating spin-rotation magnetic field. The model places an emphasis on the time dependence of the angular velocity of pairs of adjacent atoms rather than on their angular momentum. Thus the spin-rotation interaction is characterized not in the traditional manner by a spin-rotation constant but by a related physical parameter, the magnetorotation constant, which relates the local magnetic field generated by spin rotation to an angular velocity. Our semiclassical relaxation model involves a frequency-mode description of the spectral density that can directly be related to the mean-square amplitudes and mode densities of lattice vibrations in the Debye model.

  18. Electron spin mapping of coal molecular structure by ENDOR (Electron-Nuclear Double Resonance): Quarterly technical progress report. [Peryline, radical adsorbed or powdered alumina surface

    SciTech Connect

    Belford, R.L.

    1988-04-15

    In any paramagnetic material the unpaired electrons interact with those neighboring nuclei having non-zero moments. In electron spin echo (ESE) spectroscopy these interactions manifest themselves as modulations in the echo decay envelope, commonly called electron spin echo envelope modulation (ESEEM). The frequencies, intensities, and decays of these modulations give information about the types and number of nuclei as well as the interaction distances for the nuclei. Here we report low-frequency matrix modulations, not attributable to deuterium, in two different disordered systems /endash/a whole coal and perylene radical adsorbed on a powdered alumina surface. We believe these to be the first reports of ESEEM by /sup 13/C in natural abundance and by /sup 27/Al in disordered systems observed by stimulated (3-pulse) echos. 24 refs., 4 figs.

  19. PREFACE: SPIN2010 - Preface for Conference Proceedings

    NASA Astrophysics Data System (ADS)

    Ströher, Hans; Rathmann, Frank

    2011-03-01

    SPIN2010, the 19th International Spin Physics Symposium, took place between 27 September and 2 October, 2010 on the campus of Forschungszentrum Jülich GmbH (FZJ) in Jülich, Germany. The scientific program of this Symposium included many topics related to spin phenomena in particle and nuclear physics as well as those in related fields. The International Spin Physics Symposium series has combined the High Energy Spin Symposia and the Nuclear Polarization Conferences since 2000. The most recent two Symposia were held in Virginia, USA (October 2008) and in Kyoto, Japan (October 2006). The meeting was opened by the chairman of the Board of Management of Jülich Forschungszentrum, Professor Achim Bachem, who cordially welcomed the participants from all over the world and gave a brief introduction to the Center and the research conducted there. The scientific program consisted of plenary sessions and parallel sessions and included the following topics: Fundamental symmetries and spin Spin structure of hadrons Spin physics beyond the Standard Model Spin in hadronic reactions Spin physics with photons and leptons Spin physics in nuclear reactions and nuclei Acceleration, storage, and polarimetry of polarized beams Polarized ion and lepton sources and targets Future facilities and experiments Medical and technological applications of spin physics The 6-day symposium had about 300 participants. In total 35 plenary talks (including 3 summaries of other spin physics meetings) and 163 contributed talks were given. The contents of many of these can be found in the present contributions, arranged according to the above topics and the time sequence. In addition, a public lecture on "Drall in der Quantenwelt", presented by H O Meyer (Bloomington) was received very well. Participants had the option to visit the Cooler synchrotron COSY at the Nuclear Physics Institute (IKP) and the 9.4 T MRT-PET hybrid scanner at the Institute of Neuroscience and Medicine (INM), two unique facilities at FZJ, and many made the most of the opportunity. We gratefully acknowledge the financial support from Brookhaven National Laboratory (BNL, USA), Forschungszentrum Jülich (FZJ), the International Union of Pure And Applied Physics (IUPAP), Thomas Jefferson Laboratory (JLab, USA), Helmholtz Institute Mainz (HIM, Germany) and the Virtual Institute on Spin and Strong QCD (VI-QCD) of the Helmholtz Association (HGF). We would also like to thank the local people from IKP and other institutions of FZJ for their contributions and help - without them we would not have been able to organize this great meeting. The current proceedings comprise written contributions of many of the presentations during SPIN2010; however, due to the recent incident in Japan, a number of our colleagues from there were unfortunately not able to deliver their write-ups in due time. This volume was edited by Ralf Gebel, Christoph Hanhart, Andro Kacharava, Andreas Lehrach, Bernd Lorentz, Nikolai N Nikolaev, Andreas Nogga, Frank Rathmann, and Hans Ströher. The next symposium - SPIN2012 - will be held at the Joint Institute for Nuclear Research (JINR) in Dubna (Russia) in 2012. We are looking forward to meeting you there. Important conference-related links: SPIN2010 Web-site: https://www.congressa.de/SPIN2010/ Article in CERN Courier: http://cerncourier.com/cws/article/cern/45451 Spin Physics Committee: http://www.spin-community.org Jülich, April 2011 - Hans Ströher, Frank Rathmann (Chairs SPIN2010) Conference photograph

  20. Carbon-13 variation in limestone on an aquifer-wide scale and its effect on ground-water radiocarbon dating models

    SciTech Connect

    Mayo, A.L.

    1985-01-01

    A number of ground-water radiocarbon dating models exist. Sensitivity analysis has shown that with certain plausible combinations of input data, the model results are appreciably dependent on the 13-C content of the mineral carbon reservoir used. It is common practice to fix this value, in many cases based on a single analysis or an estimate. This study examines the natural variations observed in the parameter on a variety of scales. Carbon-13 variations in the Mooney Falls Member of the Redwall Limestone were studied. Nine sampling sites were selected, ranging from 6 kilometers to one hundred kilometers apart. Two samples were taken from each site, one from about 1 meter and one from about 6 meters above the base. Results show differences in 13-C as great as 4 per thousand delta/sup 13/C vs PDB of the fracture surfaces and bulk rock. This is important since the infiltrating ground water interacts with these surfaces while the 13-C contents of the bulk rock is generally used in the models. This may lead to differences of several hundred to some thousand years in the estimated age of the waters. The general conclusions from this study are that: 1) there are conditions in ground-water dating under which it is misleading to assume that natural 13-C variations in the mineral carbon reservoir are negligible, and 2) there are conditions under which it is important to assure that the 13-C value used in modeling represents the composition of the material with which the water interacts rather than the bulk rock.

  1. Single-atom spin qubits in silicon

    NASA Astrophysics Data System (ADS)

    Dzurak, Andrew

    2013-03-01

    Spin qubits in silicon are excellent candidates for scalable quantum information processing (QIP) due to their long coherence times and the enormous investment in silicon MOS technology. Here I discuss qubits based upon single phosphorus (P) dopant atoms in Si. Projective readout of such qubits had proved challenging until single-shot measurement of a single donor electron spin was demonstrated using a silicon single electron transistor (Si-SET) and the process of spin-to-charge conversion. The measurement gave readout fidelities > 90% and spin lifetimes T1e > 6 s, opening the path to demonstration of electron and nuclear spin qubits in silicon. Integrating an on-chip microwave transmission line enabled single-electron spin resonance (ESR) of the P donor electron. We used this to demonstrate Rabi oscillations of the electron spin qubit, while a Hahn echo sequence revealed electron spin coherence times T2e > 0.2 ms. This time is expected to become much longer in isotopically enriched 28Si devices. We also achieved single-shot readout of the 31P nuclear spin (with fidelity > 99.6%) by monitoring the two hyperfine-split ESR lines of the P donor system. By applying (local) NMR pulses we demonstrated coherent control of the nuclear spin qubit, giving a coherence time T2n > 60 ms. Device fabrication was undertaken at the Australian National Fabrication Facility. This work was supported by the Australian Research Council Centre for Quantum Computation and Communication Technology and the U.S. Army Research Office (W911NF-08-1-0527).

  2. Gordon Conference on Nuclear Research

    SciTech Connect

    Austin, S.M.

    1983-09-01

    Session topics were: quarks and nuclear physics; anomalons and anti-protons; the independent particle structure of nuclei; relativistic descriptions of nuclear structure and scattering; nuclear structure at high excitation; advances in nuclear astrophysics; properties of nuclear material; the earliest moments of the universe; and pions and spin excitations in nuclei.

  3. Optical pumping production of spin polarized hydrogen

    SciTech Connect

    Knize, R.J.; Happer, W.; Cecchi, J.L.

    1984-09-01

    There has been much interest recently in the production of large quantities of spin polarized hydrogen in various fields, including controlled fusion, quantum fluids, high energy, and nuclear physics. One promising method for the development of large quantities of spin polarized hydrogen is the utilization of optical pumping with a laser. Optical pumping is a process in which photon angular momentum is converted into electron and nuclear spin. The advent of tunable CW dye lasers (approx. 1 watt) allows the production of greater than 10/sup 18/ polarized atoms/sec. We have begun a program at Princeton to investigate the physics and technology of using optical pumping to produce large quantities of spin polarized hydrogen. Initial experiments have been done in small closed glass cells. Eventually, a flowing system, open target, or polarized ion source could be constructed.

  4. Ultrafast optical spin echo of a single electron spin in a quantum dot

    NASA Astrophysics Data System (ADS)

    de Greve, Kristiaan; Press, David; McMahon, Peter; Ladd, Thaddeus; Friess, Benedikt; Kamp, Martin; Schneider, Christian; Hoefling, Sven; Forchel, Alfred; Yamamoto, Yoshihisa

    2010-03-01

    We report on the ultrafast optical implementation of a Hahn Echo sequence on a single electron spin in an InGaAs quantum dot. With this technique, we were able to overcome the shot-to-shot variations of the electron spin's magnetic environment in our multi-shot, time-averaged read-out scheme. We measured the electron spin coherence time T2, both as a function of applied magnetic field, and for different types of sample surface treatment. Measured T2-times of 3 μs, together with our experiment all-optical single spin rotation times of 30 ps, would allow 10^5 single qubit gate operations. Furthermore, we observe pronounced non-linear, hysteretic effects in a 2-pulse Ramsey interference experiment, which we attribute to an electron-spin dependent polarization of the nuclear spins. .

  5. The JLab Frozen Spin Target

    SciTech Connect

    Keith, C. D.

    2009-08-04

    A polarized, frozen spin target has been designed and constructed at Jefferson Lab for use inside the CEBAF Large Acceptance Spectrometer. Protons in TEMPO-doped butanol are polarized via dynamic nuclear polarization (DNP) to approximately 90% using microwaves and an external, 5 T solenoid magnet. The target sample is then cooled to approximately 30 mK while an internal 0.56 T superconducting magnet is used to maintain the polarization. Relaxation times in excess of 3500 hours have been observed.

  6. Optimal nuclear magnetic resonance excitation schemes for the central transition of a spin 3/2 in the presence of residual quadrupolar coupling.

    PubMed

    Lee, Jae-Seung; Regatte, Ravinder R; Jerschow, Alexej

    2008-12-14

    Optimal control theory is applied for enhancing the intensity of the central peak of a spin 3/2 signal in the presence of a residual quadrupolar coupling. While a maximum enhancement is always possible in the regime omega(rf) < omega(Q) via the use of modulated and shaped pulses, the intermediate rf-power regime omega(rf)-omega(Q) does not admit simple solutions based on intuition. In this work we present optimized shaped pulses that have been derived using an optimization algorithm based on optimal control and test these with (23)Na NMR in this regime. In addition to enhancing the intensity of the central transition signal, the satellite peaks can be effectively suppressed, which is a useful feature for the implementation in (23)Na imaging sequences. PMID:19071931

  7. Nuclear moment measurements of Neutron-rich Aluminum Isotopes Using Spin-polarized RI beams: Determination of the Boundary of the 'Island of Inversion'

    SciTech Connect

    Kameda, D.; Ueno, H.; Yoshimi, A.; Kobayashi, Y.; Haseyama, T.; Ishihara, M.; Asahi, K.; Takemura, M.; Nagae, D.; Shimada, K.; Uchida, M.; Takase, K.; Arai, T.; Inoue, T.; Suda, S.; Murata, J.; Kawamura, H.; Watanabe, H.

    2007-06-13

    The electric quadrupole moment Q for the ground state of 32Al has been measured using the {beta}-NMR technique. Spin-polarized 32Al nuclei were obtained from the fragmentation of 40Ar projectiles at E/A = 95 MeV/nucleon, and were implanted in a single crystal {alpha}-Al2O3 stopper. The quadrupole moment was deduced from the measured quadrupole coupling constant. The obtained value, |Q(32Alg.s.)| = 24(2) mb, was well reproduced by shell model calculations within the sd shell, indicating that 32Al is a normal sd-shell nucleus. The result is in sharp contrast to the strongly deformed nuclei 32Mg and 31Mg neighboring the 32Al isotope.

  8. Quadrupolar and anisotropy effects on dephasing in two-electron spin qubits in GaAs

    NASA Astrophysics Data System (ADS)

    Botzem, Tim; McNeil, Robert P. G.; Mol, Jan-Michael; Schuh, Dieter; Bougeard, Dominique; Bluhm, Hendrik

    2016-04-01

    Understanding the decoherence of electron spins in semiconductors due to their interaction with nuclear spins is of fundamental interest as they realize the central spin model and of practical importance for using them as qubits. Interesting effects arise from the quadrupolar interaction of nuclear spins with electric field gradients, which have been shown to suppress diffusive nuclear spin dynamics and might thus enhance electron spin coherence. Here we show experimentally that for gate-defined GaAs quantum dots, quadrupolar broadening of the nuclear Larmor precession reduces electron spin coherence by causing faster decorrelation of transverse nuclear fields. However, this effect disappears for appropriate field directions. Furthermore, we observe an additional modulation of coherence attributed to an anisotropic electronic g-tensor. These results complete our understanding of dephasing in gated quantum dots and point to mitigation strategies. They may also help to unravel unexplained behaviour in self-assembled quantum dots and III-V nanowires.

  9. Quadrupolar and anisotropy effects on dephasing in two-electron spin qubits in GaAs

    PubMed Central

    Botzem, Tim; McNeil, Robert P. G.; Mol, Jan-Michael; Schuh, Dieter; Bougeard, Dominique; Bluhm, Hendrik

    2016-01-01

    Understanding the decoherence of electron spins in semiconductors due to their interaction with nuclear spins is of fundamental interest as they realize the central spin model and of practical importance for using them as qubits. Interesting effects arise from the quadrupolar interaction of nuclear spins with electric field gradients, which have been shown to suppress diffusive nuclear spin dynamics and might thus enhance electron spin coherence. Here we show experimentally that for gate-defined GaAs quantum dots, quadrupolar broadening of the nuclear Larmor precession reduces electron spin coherence by causing faster decorrelation of transverse nuclear fields. However, this effect disappears for appropriate field directions. Furthermore, we observe an additional modulation of coherence attributed to an anisotropic electronic g-tensor. These results complete our understanding of dephasing in gated quantum dots and point to mitigation strategies. They may also help to unravel unexplained behaviour in self-assembled quantum dots and III–V nanowires. PMID:27079269

  10. Quadrupolar and anisotropy effects on dephasing in two-electron spin qubits in GaAs.

    PubMed

    Botzem, Tim; McNeil, Robert P G; Mol, Jan-Michael; Schuh, Dieter; Bougeard, Dominique; Bluhm, Hendrik

    2016-01-01

    Understanding the decoherence of electron spins in semiconductors due to their interaction with nuclear spins is of fundamental interest as they realize the central spin model and of practical importance for using them as qubits. Interesting effects arise from the quadrupolar interaction of nuclear spins with electric field gradients, which have been shown to suppress diffusive nuclear spin dynamics and might thus enhance electron spin coherence. Here we show experimentally that for gate-defined GaAs quantum dots, quadrupolar broadening of the nuclear Larmor precession reduces electron spin coherence by causing faster decorrelation of transverse nuclear fields. However, this effect disappears for appropriate field directions. Furthermore, we observe an additional modulation of coherence attributed to an anisotropic electronic g-tensor. These results complete our understanding of dephasing in gated quantum dots and point to mitigation strategies. They may also help to unravel unexplained behaviour in self-assembled quantum dots and III-V nanowires. PMID:27079269

  11. High-spin states in 149Gd

    NASA Astrophysics Data System (ADS)

    Flibotte, S.; Haas, B.; Banville, F.; Gascon, J.; Taras, P.; Andrews, H. R.; Radford, D. C.; Ward, D.; Waddington, J. C.

    1991-07-01

    High-spin states in 149Gd have been investigated via the 124Sn(30Si, 5n)149Gd reaction at a beam energy of 150 MeV. Measurements of γγ-coincidences and angular distributions with respect to the nuclear spin axis allowed the decay scheme to be extended up to J≈{85}/{2}h̵and E∗ ≈ 16 MeV. Single-particle configurations were assigned to many high-spin levels based on calculations performed with the deformed Woods-Saxon potential.

  12. Seeing Spin Dynamics in Atomic Gases

    NASA Astrophysics Data System (ADS)

    Stamper-Kurn, Dan M.

    2015-06-01

    The dynamics of internal spin, electronic orbital, and nuclear motion states of atoms and molecules have preoccupied the atomic and molecular physics community for decades. Increasingly, such dynamics are being examined within many-body systems composed of atomic and molecular gases. Our findings sometimes bear close relation to phenomena observed in condensed-matter systems, while on other occasions they represent truly new areas of investigation. I discuss several examples of spin dynamics that occur within spinor Bose-Einstein gases, highlighting the advantages of spin-sensitive imaging for understanding and utilizing such dynamics.

  13. Spin-Spin Coupling in Asteroidal Binaries

    NASA Astrophysics Data System (ADS)

    Batygin, Konstantin; Morbidelli, Alessandro

    2015-11-01

    Gravitationally bound binaries constitute a substantial fraction of the small body population of the solar system, and characterization of their rotational states is instrumental to understanding their formation and dynamical evolution. Unlike planets, numerous small bodies can maintain a perpetual aspheroidal shape, giving rise to a richer array of non-trivial gravitational dynamics. In this work, we explore the rotational evolution of triaxial satellites that orbit permanently deformed central objects, with specific emphasis on quadrupole-quadrupole interactions. Our analysis shows that in addition to conventional spin-orbit resonances, both prograde and retrograde spin-spin resonances naturally arise for closely orbiting, highly deformed bodies. Application of our results to the illustrative examples of (87) Sylvia and (216) Kleopatra multi-asteroid systems implies capture probabilities slightly below ~10% for leading-order spin-spin resonances. Cumulatively, our results suggest that spin-spin coupling may be consequential for highly elongated, tightly orbiting binary objects.

  14. Experimental data confronts nuclear structure

    SciTech Connect

    Garrett, J.D.

    1988-01-01

    The physical content of experimental data for a variety of excitation energies and angular momenta is summarized. The specific nuclear structure questions which these data address are considered. The specific regions discussed are: low-spin data near the particle separation thresholds; low-spin data at intermediate excitation energies; high-spin, near-yrast data and high-spin data at larger excitation energies. 63 refs., 14 figs., 1 tab.

  15. RHIC SPIN FLIPPER

    SciTech Connect

    BAI,M.; ROSER, T.

    2007-06-25

    This paper proposes a new design of spin flipper for RHIC to obtain full spin flip with the spin tune staying at half integer. The traditional technique of using an rf dipole or solenoid as spin flipper to achieve full spin flip in the presence of full Siberian snake requires one to change the snake configuration to move the spin tune away from half integer. This is not practical for an operational high energy polarized proton collider like RHIC where beam lifetime is sensitive to small betatron tune change. The design of the new spin flipper as well as numerical simulations are presented.

  16. RHIC SPIN FLIPPER COMMISSIONING.

    SciTech Connect

    BAI,M.; MACKAY,W.W.; RANJBAR,V.; ROSER,T.

    2002-06-02

    An ac dipole with horizontally oriented oscillating magnetic field (spin flipper) was installed in FU-IIC to reverse the spin direction in the presence of two full Siberian snakes, thereby reducing the systematic errors for the spin physics experiments in RHIC. With two full snakes, the spin vector completes one full precession around the vertical direction in two revolutions, and the spin depolarization resonances due to the machine imperfections and betatron oscillations are eliminated. Since the spin flipper provides an oscillating horizontal dipole field, a ''spin resonance'' can occur if the spin flipper frequency is placed in the neighborhood of the spin precession frequency [ 1,2,3]. By slowly sweeping the spin flipper frequency across the spin precession frequency, a full spin flip can be achieved. This paper reports the results of the FZUC spin flipper commissioned during the RHIC 2002 polarized proton run. By running the spin flipper at a slightly different configuration, one can also measure the spin precession tune.

  17. (19)F spin-spin coupling in peri-difluoronaphthalene.

    PubMed

    Jaszuński, Michał; Vaara, Juha

    2009-06-01

    We report first-principles electronic structure calculations of the nuclear magnetic resonance (NMR) spin-spin coupling tensors to the (19)F nucleus in peri-difluoronaphthalene. This system was recently subjected by Emsley and co-workers to an experimental liquid crystal NMR study, and the 4-bond (19)F(19)F coupling was found to have a significant anisotropic contribution. We use density-functional theory (DFT) with different exchange-correlation functionals and the polarisation-consistent basis sets optimised for J-coupling, as well as the second-order polarization propagator approximation, to calculate all the coupling tensors involving the (19)F nuclei in this molecule. The tensor components, combined with the experimental orientation tensor, confirm the sign and order of magnitude of the anisotropic part of the spin-spin coupling: the value derived experimentally is -31.6 Hz versus our different quantum chemical results at around -10 Hz. Besides the (4)J(FF) tensor, significant anisotropic contributions are found also for the long-range (13)C(19)F and (1)H(19)F coupling tensors. PMID:19458815

  18. Spin Rotation of Formalism for Spin Tracking

    SciTech Connect

    Luccio,A.

    2008-02-01

    The problem of which coefficients are adequate to correctly represent the spin rotation in vector spin tracking for polarized proton and deuteron beams in synchrotrons is here re-examined in the light of recent discussions. The main aim of this note is to show where some previous erroneous results originated and how to code spin rotation in a tracking code. Some analysis of a recent experiment is presented that confirm the correctness of the assumptions.

  19. Spin dynamics simulation of electron spin relaxation in Ni{sup 2+}(aq)

    SciTech Connect

    Rantaharju, Jyrki Mareš, Jiří Vaara, Juha

    2014-07-07

    The ability to quantitatively predict and analyze the rate of electron spin relaxation of open-shell systems is important for electron paramagnetic resonance and paramagnetic nuclear magnetic resonance spectroscopies. We present a combined molecular dynamics (MD), quantum chemistry (QC), and spin dynamics simulation method for calculating such spin relaxation rates. The method is based on the sampling of a MD trajectory by QC calculations, to produce instantaneous parameters of the spin Hamiltonian used, in turn, to numerically solve the Liouville-von Neumann equation for the time evolution of the spin density matrix. We demonstrate the approach by simulating the relaxation of electron spin in an aqueous solution of Ni{sup 2+} ion. The spin-lattice (T{sub 1}) and spin-spin (T{sub 2}) relaxation rates are extracted directly from the simulations of the time dependence of the longitudinal and transverse magnetization, respectively. Good agreement with the available, indirectly obtained experimental data is obtained by our method.

  20. Electrons trapped in single crystals of sucrose: Induced spin densities

    SciTech Connect

    Box, H.C.; Budzinski, E.E.; Freund, H.G. )

    1990-07-01

    Electrons are trapped at intermolecular sites in single crystals of sucrose {ital X} irradiated at 4.2 K. The coupling tensors for the hyperfine couplings between the electron and surrounding protons have been deduced from electron-nuclear double resonance (ENDOR) data. Electron spin densities at nearby hydroxy protons are positive, whereas spin densities at the more remote protons of carbon-bound hydrogen atoms are negative. The origin of these negative spin densities is discussed.