The linear parameters and the decoupling matrix for linearly coupled motion in 6 dimensional phase space

International Nuclear Information System (INIS)

Parzen, G.

1997-01-01

It will be shown that starting from a coordinate system where the 6 phase space coordinates are linearly coupled, one can go to a new coordinate system, where the motion is uncoupled, by means of a linear transformation. The original coupled coordinates and the new uncoupled coordinates are related by a 6 x 6 matrix, R. It will be shown that of the 36 elements of the 6 x 6 decoupling matrix R, only 12 elements are independent. A set of equations is given from which the 12 elements of R can be computed form the one period transfer matrix. This set of equations also allows the linear parameters, the β i , α i , i = 1, 3, for the uncoupled coordinates, to be computed from the one period transfer matrix

Carbon-13 NMR of glycogen: Hydration response studied by using solids methods

International Nuclear Information System (INIS)

Jackson, C.L.; Bryant, R.G.

1989-01-01

The carbon-13 NMR spectra of glycogen are reported by using the methods of magic-angle sample spinning and high-power proton decoupling to provide a dynamic report on the glucose monomer behavior as a function of hydration. Although the glycogen behaves as a typical polymer in the dry state, addition of water makes a significant difference in the spectral appearance. Water addition decreases the carbon spin-lattice relaxation times by 2 orders of magnitude over the range from 7% to 70% water by weight. The proton-carbon dipole-dipole coupling, which broadens the carbon spectrum and permits cross-polarization spectroscopy, is lost with increasing hydration over this range. By 60% water by weight, scalar decoupling methods are sufficient to achieve a reasonably high-resolution spectrum. Further, at this concentration, the carbon spin-lattice relaxation times are near their minimum values at a resonance frequency of 50.3 MHz, making acquisition of carbon spectra relatively insensitive to intensity distortions associated with saturation effects. Though motional averaging places the spectrum in the solution phase limit, the static spectrum shows a residual broader component that would not necessarily be detected readily by using high-resolution liquid-state experiments

Deuteron NMR and modelling in solid polymers

International Nuclear Information System (INIS)

Hirschinger, J.

1992-01-01

Deuteron NMR techniques are described and some recent applications to the study of rotational motions in solid polymers are reviewed. The information content and the domain of applicability of each technique are presented. Ultra-slow motions are studied in real time without any motional model consideration. For very fast motions, computer molecular dynamics simulations are shown to complement the NMR results. Experimental examples deal with the chain motion in the crystalline α-phase of poly(vinylidenefluoride) and nylon 6,6

Detection of human muscle glycogen by natural abundance 13C NMR

International Nuclear Information System (INIS)

Avison, M.J.; Rothman, D.L.; Nadel, E.; Shulman, R.G.

1988-01-01

Natural abundance 13 C nuclear magnetic resonance spectroscopy was used to detect signals from glycogen in the human gastrocnemius muscle. The reproducibility of the measurement was demonstrated, and the ability to detect dynamic changes was confirmed by measuring a decrease in muscle glycogen levels after exercise and its subsequent repletion. Single frequency gated 1 H decoupling was used to obtain decoupled natural abundance 13 C NMR spectra of the C-1 position of muscle glycogen

Reaction monitoring using hyperpolarized NMR with scaling of heteronuclear couplings by optimal tracking

Science.gov (United States)

Zhang, Guannan; Schilling, Franz; Glaser, Steffen J.; Hilty, Christian

2016-11-01

Off-resonance decoupling using the method of Scaling of Heteronuclear Couplings by Optimal Tracking (SHOT) enables determination of heteronuclear correlations of chemical shifts in single scan NMR spectra. Through modulation of J-coupling evolution by shaped radio frequency pulses, off resonance decoupling using SHOT pulses causes a user-defined dependence of the observed J-splitting, such as the splitting of 13C peaks, on the chemical shift offset of coupled nuclei, such as 1H. Because a decoupling experiment requires only a single scan, this method is suitable for characterizing on-going chemical reactions using hyperpolarization by dissolution dynamic nuclear polarization (D-DNP). We demonstrate the calculation of [13C, 1H] chemical shift correlations of the carbanionic active sites from hyperpolarized styrene polymerized using sodium naphthalene as an initiator. While off resonance decoupling by SHOT pulses does not enhance the resolution in the same way as a 2D NMR spectrum would, the ability to obtain the correlations in single scans makes this method ideal for determination of chemical shifts in on-going reactions on the second time scale. In addition, we present a novel SHOT pulse that allows to scale J-splittings 50% larger than the respective J-coupling constant. This feature can be used to enhance the resolution of the indirectly detected chemical shift and reduce peak overlap, as demonstrated in a model reaction between p-anisaldehyde and isobutylamine. For both pulses, the accuracy is evaluated under changing signal-to-noise ratios (SNR) of the peaks from reactants and reaction products, with an overall standard deviation of chemical shift differences compared to reference spectra of 0.02 ppm when measured on a 400 MHz NMR spectrometer. Notably, the appearance of decoupling side-bands, which scale with peak intensity, appears to be of secondary importance.

Investigation of the molecular motions in Cd(NH/sub 3/)/sub 6/Cl/sub 2/ by NMR spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Pislewski, N [Polska Akademia Nauk, Poznan. Inst. Fizyki Molekularnej; Ferris, L T.H. [University Coll., London (UK). Dept. of Chemistry

1981-07-01

NMR results are reported for intramolecular motion in Cd(NH/sub 3/)/sub 6/Cl/sub 2/. Below the 180 K phase transition, the motion of the NH/sub 3/ groups is well described by the Hilt-Hubbard theory with an activation energy of 9.63 kJ/mol. The inter-proton distance in NH/sub 3/ determined from relaxational measurements is 0.161 nm. Several K below and above the transition point, two phases with different spin-lattice relaxation times coexist.

Analysis of organophosphorus pesticides using FT-NMR

International Nuclear Information System (INIS)

Miyata, Yoshihiko; Takahashi, Yoshikazu; Ando, Hiroaki

1988-01-01

A rapid and highly selective method of the identification of 23 kinds of organophosphorus pesticides was develop by using 31 P FT-NMR with 1 H complete decoupling method. Chemical shifts referenced by 85 % H 3 PO 4 were within -4 to 100 ppm, and there was no overlapping among the organophosphorus pesticides used in this experiment. (author)

Schemes of detecting nuclear spin correlations by dynamical decoupling based quantum sensing

Science.gov (United States)

Ma, Wen-Long Ma; Liu, Ren-Bao

Single-molecule sensitivity of nuclear magnetic resonance (NMR) and angstrom resolution of magnetic resonance imaging (MRI) are the highest challenges in magnetic microscopy. Recent development in dynamical decoupling (DD) enhanced diamond quantum sensing has enabled NMR of single nuclear spins and nanoscale NMR. Similar to conventional NMR and MRI, current DD-based quantum sensing utilizes the frequency fingerprints of target nuclear spins. Such schemes, however, cannot resolve different nuclear spins that have the same noise frequency or differentiate different types of correlations in nuclear spin clusters. Here we show that the first limitation can be overcome by using wavefunction fingerprints of target nuclear spins, which is much more sensitive than the ''frequency fingerprints'' to weak hyperfine interaction between the targets and a sensor, while the second one can be overcome by a new design of two-dimensional DD sequences composed of two sets of periodic DD sequences with different periods, which can be independently set to match two different transition frequencies. Our schemes not only offer an approach to breaking the resolution limit set by ''frequency gradients'' in conventional MRI, but also provide a standard approach to correlation spectroscopy for single-molecule NMR.

Rate of hydrogen motion in Ni-substituted LaNi5Hx from NMR

International Nuclear Information System (INIS)

Mendenhall, Michael P.; Bowman, Robert C.; Ivancic, Timothy M.; Conradi, Mark S.

2007-01-01

Partial substitution of Sn, Ge, or Si for Ni in LaNi 5 H x greatly enhances the stability under repeated hydrogen-cycling. Proton NMR relaxation measurements are reported here to determine the rates of H hopping in the substituted metals LaNi 4.6 M 0.4 H x with M = Sn, Ge, and Si, for comparison to bare LaNi 5 H x . The relaxation times T 2 * (FID), T 2 (Hahn echo), T 2 -CPMG, T 1 , and T 1ρ were determined from 130 to 375 K. The three substituents result in only small increases in the average rate of motion at a given temperature but with a broader distribution of rates over the many inequivalent H sites and hopping paths. Evidently, the average energy barriers along the paths for H motion are only little affected by these substituents. Changes of H content x produce only minor changes in the relaxation times

Calculation studies of a multi-layer decoupler system for a decoupled hydrogen moderator

International Nuclear Information System (INIS)

Ooi, M.; Kiyanagi, Y.

2001-01-01

We proposed a multi-layer decoupler as a method to improve pulse characteristics of emitted neutrons from a decoupled hydrogen moderator. Pulse shapes from a moderator with the multi layer-decoupler were compared with those with a traditional single layer decoupler. It was found that the multi-layer decoupler system gave better pulse characteristic with less decrease of peak intensity. (author)

Evolution of tripartite entangled states in a decohering environment and their experimental protection using dynamical decoupling

Science.gov (United States)

Singh, Harpreet; Arvind, Dorai, Kavita

2018-02-01

We embarked upon the task of experimental protection of different classes of tripartite entangled states, namely, the maximally entangled Greenberger-Horne-Zeilinger (GHZ) and W states and the tripartite entangled state called the W W ¯ state, using dynamical decoupling. The states were created on a three-qubit NMR quantum information processor and allowed to evolve in the naturally noisy NMR environment. Tripartite entanglement was monitored at each time instant during state evolution, using negativity as an entanglement measure. It was found that the W state is most robust while the GHZ-type states are most fragile against the natural decoherence present in the NMR system. The W W ¯ state, which is in the GHZ class yet stores entanglement in a manner akin to the W state, surprisingly turned out to be more robust than the GHZ state. The experimental data were best modeled by considering the main noise channel to be an uncorrelated phase damping channel acting independently on each qubit, along with a generalized amplitude damping channel. Using dynamical decoupling, we were able to achieve a significant protection of entanglement for GHZ states. There was a marginal improvement in the state fidelity for the W state (which is already robust against natural system decoherence), while the W W ¯ state showed a significant improvement in fidelity and protection against decoherence.

Systematic Design Method and Experimental Validation of a 2-DOF Compliant Parallel Mechanism with Excellent Input and Output Decoupling Performances

Directory of Open Access Journals (Sweden)

Yao Jiang

2017-06-01

Full Text Available The output and input coupling characteristics of the compliant parallel mechanism (CPM bring difficulty in the motion control and challenge its high performance and operational safety. This paper presents a systematic design method for a 2-degrees-of-freedom (DOFs CPM with excellent decoupling performance. A symmetric kinematic structure can guarantee a CPM with a complete output decoupling characteristic; input coupling is reduced by resorting to a flexure-based decoupler. This work discusses the stiffness design requirement of the decoupler and proposes a compound flexure hinge as its basic structure. Analytical methods have been derived to assess the mechanical performances of the CPM in terms of input and output stiffness, motion stroke, input coupling degree, and natural frequency. The CPM’s geometric parameters were optimized to minimize the input coupling while ensuring key performance indicators at the same time. The optimized CPM’s performances were then evaluated by using a finite element analysis. Finally, a prototype was constructed and experimental validations were carried out to test the performance of the CPM and verify the effectiveness of the design method. The design procedure proposed in this paper is systematic and can be extended to design the CPMs with other types of motion.

Post-20 Ma Motion of the Adriatic Plate: New Constraints From Surrounding Orogens and Implications for Crust-Mantle Decoupling

Science.gov (United States)

Le Breton, Eline; Handy, Mark R.; Molli, Giancarlo; Ustaszewski, Kamil

2017-12-01

A new kinematic reconstruction that incorporates estimates of post-20 Ma shortening and extension in the Apennines, Alps, Dinarides, and Sicily Channel Rift Zone (SCRZ) reveals that the Adriatic microplate (Adria) rotated counterclockwise as it subducted beneath the European Plate to the west and to the east, while indenting the Alps to the north. Minimum and maximum amounts of rotation are derived by using, respectively, estimates of crustal extension along the SCRZ (minimum of 30 km) combined with crustal shortening in the Eastern Alps (minimum of 115 km) and a maximum amount (140 km) of convergence between Adria and Moesia across the southern Dinarides and Carpatho-Balkan orogens. When combined with Neogene convergence in the Western Alps, the best fit of available structural data constrains Adria to have moved 113 km to the NW (azimuth 325°) while rotating 5 ± 3° counterclockwise relative to Europe since 20 Ma. Amounts of plate convergence predicted by our new model exceed Neogene shortening estimates of several tens of kilometers in both the Apennines and Dinarides. We attribute this difference to crust-mantle decoupling (delamination) during rollback in the Apennines and to distributed deformation related to the northward motion of the Dacia Unit between the southern Dinarides and Europe (Moesia). Neogene motion of Adria resulted from a combination of Africa pushing from the south, the Adriatic-Hellenides slab pulling to the northeast, and crustal wedging in the Western Alps, which acted as a pivot and stopped farther northwestward motion of Adria relative to Europe.

Experimental and theoretical NMR study of 4-(1-pyrrolidinyl)piperidine

African Journals Online (AJOL)

Solvent effects on nuclear magnetic shielding tensors have been investigated using chloroform-d, methanol-d, acetone-d, dimethylsulfoxide-d and water-d. The magnitude of nJ(C,H) (n = 1, 2, 3) coupling constants of 4-pypp have been determined with selective 1H decoupled 13C NMR techniques. 1H, 13C, 15N NMR ...

Catalytic Decoupling of Quantum Information

DEFF Research Database (Denmark)

Majenz, Christian; Berta, Mario; Dupuis, Frédéric

2017-01-01

The decoupling technique is a fundamental tool in quantum information theory with applications ranging from quantum thermodynamics to quantum many body physics to the study of black hole radiation. In this work we introduce the notion of catalytic decoupling, that is, decoupling in the presence...... and quantum state merging, and leads to a resource theory of decoupling....

Dynamical decoupling of unbounded Hamiltonians

Science.gov (United States)

Arenz, Christian; Burgarth, Daniel; Facchi, Paolo; Hillier, Robin

2018-03-01

We investigate the possibility to suppress interactions between a finite dimensional system and an infinite dimensional environment through a fast sequence of unitary kicks on the finite dimensional system. This method, called dynamical decoupling, is known to work for bounded interactions, but physical environments such as bosonic heat baths are usually modeled with unbounded interactions; hence, here, we initiate a systematic study of dynamical decoupling for unbounded operators. We develop a sufficient decoupling criterion for arbitrary Hamiltonians and a necessary decoupling criterion for semibounded Hamiltonians. We give examples for unbounded Hamiltonians where decoupling works and the limiting evolution as well as the convergence speed can be explicitly computed. We show that decoupling does not always work for unbounded interactions and we provide both physically and mathematically motivated examples.

Decoupling structure and metallogenesis

International Nuclear Information System (INIS)

Tong Hangshou

1993-01-01

The decoupling structure is, at present, a hot spot for the study in geoscience. A study on the decoupling structure is not only of great theoretical significance, but also of more economic importance. The author briefly discusses the study of the decoupling structure in terms of its present status, implication, characteristics, formation mechanism and theoretical significance, in addition, with emphasis on the expounding of the decoupling structure over endogenic metallic deposits such as oil and gas, coal, gold, silver, copper, lead, zinc and iron etc. At last reconsideration is made on the ore control theory of the decoupling structure to the ore control structure in the uranium ore field in South China. The author proposes a superficial idea in order to provide a basis of geological structures for expanding old mining areas, opening up new areas(bases), and prospecting for large and rich uranium deposits

Decoupled Modulation Control

Energy Technology Data Exchange (ETDEWEB)

Wang, Shaobu; Huang, Renke; Huang, Zhenyu; Diao, Ruisheng

2016-06-03

The objective of this research work is to develop decoupled modulation control methods for damping inter-area oscillations with low frequencies, so the damping control can be more effective and easier to design with less interference among different oscillation modes in the power system. A signal-decoupling algorithm was developed that can enable separation of multiple oscillation frequency contents and extraction of a “pure” oscillation frequency mode that are fed into Power System Stabilizers (PSSs) as the modulation input signals. As a result, instead of introducing interferences between different oscillation modes from the traditional approaches, the output of the new PSS modulation control signal mainly affects only one oscillation mode of interest. The new decoupled modulation damping control algorithm has been successfully developed and tested on the standard IEEE 4-machine 2-area test system and a minniWECC system. The results are compared against traditional modulation controls, which demonstrates the validity and effectiveness of the newly-developed decoupled modulation damping control algorithm.

A Fully Symmetric and Completely Decoupled MEMS-SOI Gyroscope

Directory of Open Access Journals (Sweden)

Abdelhameed SHARAF

2011-04-01

Full Text Available This paper introduces a novel MEMS gyroscope that is capable of exciting the drive mode differentially. The structure also decouples the drive and sense modes via an intermediate mass and decoupling beams. Both drive and sense modes are fully differential enabling control over the zero-rate-output for the former and maximizing output sensitivity using a bridge circuit for the latter. Further, the structure is fully symmetric about the x- and y- axes which results in minimizing the temperature sensitivity problem. Complete analytical analysis based on the equations of motion was performed and verified using two commercially available finite element software packages. Results from both methods are in good agreement. The analysis of the sensor shows an electrical sensitivity of 1.14 (mV/(º/s. The gyroscope was fabricated using single mask and deep reactive ion etching. The measurement of the resonance frequency performed showing a good agreement with the analytical and numerical analysis.

Solid-state NMR on complex biomolecules: novel methods and applications

NARCIS (Netherlands)

Nand, D.

2011-01-01

Solid-state NMR (ssNMR) represents a versatile technique in providing atomic-resolution information without the need for crystals or fast molecular motion required for X-ray crystallography and solution-state NMR, respectively. Recent past has witnessed the ability of this technique in providing

ECG gated NMR-CT for cardiovascular diseases

International Nuclear Information System (INIS)

Nishikawa, J.; Machida, K.; Iio, M.; Yoshimoto, N.; Sugimoto, T.; Kawaguchi, H.; Mano, H.

1984-01-01

The authors applied NMR-CT to cardiac study with ECG gated technique to evaluate the left ventricular (LV) function and compared it with cardiovascular nuclear medicine study (NM). The NMR-CT machine has resistive air-core magnet with 0.15 Tesla. The saturation recovery image or inversion recovery image were obtained as 256 x 256 matrix and 15 mm in thickness. The study population was ten patients who were evaluated both by NMR image and by NM performed within one week interval. The heart muscle was able to be visualized without any contrast material nor radioisotopes in inversion recovery images, whereas saturation recovery images failed to separate heart muscle from blood pool. The wall motions of LV in both methods were well correlated except for inferior wall. The values of ejection fraction in NMR image were moderately low, but two modalities showed satisfactory correlation (r=0.85). The region of myocardial infarction was revealed as wall thinning and/or wall motion abnormality. It is still preliminary to draw a conclusion, however, it can be said that in the evaluation of LV function, method by NMR might be of equal value to those of NM. It can be certain that eventually gated NMR-CT will become more effective method for various aspects of cardiovascular evaluation

Internal motion time scales of a small, highly stable and disulfide-rich protein: A 15N, 13C NMR and molecular dynamics study

International Nuclear Information System (INIS)

Guenneugues, Marc; Gilquin, Bernard; Wolff, Nicolas; Menez, Andre; Zinn-Justin, Sophie

1999-01-01

Motions of the backbone CαHα and threonine CβHβ bonds of toxin α were investigated using natural abundance 13C NMR and molecular dynamics. Measurement of the 13C longitudinal and transverse relaxation rates employed ACCORDION techniques together with coherence selection by pulsed field gradients and sensitivity enhancement through the use of preservation of equivalent pathway, thus allowing a considerable reduction of the required spectrometer time. 13C R1, R2, 1H → 13C NOE were obtained, as well as the variations of R1ρ(90 deg.) as a function of the rf field strength. These data were compared to those recorded by 1H and 15N NMR on a labelled sample of the toxin [Guenneugues et al. (1997) Biochemistry, 36, 16097-16108]. Both sets of data showed that picosecond to nanosecond time scale motions are well correlated to the secondary structure of the protein. This was further reinforced by the analysis of a 1 ns molecular dynamics simulation in water. Several CαHα and threonine CβHβ experimentally exhibit fast motions with a correlation time longer than 500 ps, that cannot be sampled along the simulation. In addition, the backbone exhibits motions on the microsecond to millisecond time scale on more than half of its length. Thus, toxin α, a highly stable protein (Tm=75 deg. C at acidic pH) containing 61 amino acids and 4 disulfides, shows important internal motions on time scales ranging from 0.1-0.5 ps, to 10-100 ps, 1 ns, and about 30 μs to 10 ms

Wearable Stretch Sensors for Motion Measurement of the Wrist Joint Based on Dielectric Elastomers.

Science.gov (United States)

Huang, Bo; Li, Mingyu; Mei, Tao; McCoul, David; Qin, Shihao; Zhao, Zhanfeng; Zhao, Jianwen

2017-11-23

Motion capture of the human body potentially holds great significance for exoskeleton robots, human-computer interaction, sports analysis, rehabilitation research, and many other areas. Dielectric elastomer sensors (DESs) are excellent candidates for wearable human motion capture systems because of their intrinsic characteristics of softness, light weight, and compliance. In this paper, DESs were applied to measure all component motions of the wrist joints. Five sensors were mounted to different positions on the wrist, and each one is for one component motion. To find the best position to mount the sensors, the distribution of the muscles is analyzed. Even so, the component motions and the deformation of the sensors are coupled; therefore, a decoupling method was developed. By the decoupling algorithm, all component motions can be measured with a precision of 5°, which meets the requirements of general motion capture systems.

Solid-State NMR Study of New Copolymers as Solid Polymer Electrolytes

Directory of Open Access Journals (Sweden)

Jean-Christophe Daigle

2018-01-01

Full Text Available We report the analysis of comb-like polymers by solid-state NMR. The polymers were previously evaluated as solid-polymer-electrolytes (SPE for lithium-polymer-metal batteries that have suitable ionic conductivity at 60 °C. We propose to develop a correlation between 13C solid-state NMR measurements and phase segregation. 13C solid-state NMR is a perfect tool for differentiating polymer phases with fast or slow motions. 7Li was used to monitor the motion of lithium ions in the polymer, and activation energies were calculated.

Part I. Generation of tailored radio-frequency pulses for NMR. Part II. Deuterium NMR studies of oriented DNA, and its interaction with water

International Nuclear Information System (INIS)

Brandes, R.

1988-01-01

A novel method for generating tailored radio-frequency pulses for use in NMR is presented. For this purpose, an inexpensive device based on analog audio filters was built. As an application, the superior selectivity of this method is shown by comparing it with a soft pulse excitation. The theoretical response of the magnetization to these tailored rf pulses is also calculated. Deuterium NMR line shapes of 2 H-labeled purine bases in solid, uniaxially oriented Li- and Na-DNA have been obtained. The spectral densities of motion were determined for the Li-DNA samples to test a model for uncorrelated, restricted base motion. For the first time, a 2 H spectrum is reported for 2 H labeled DNA in the liquid crystalline state. A procedure is outlined to separate the base motion from the DNA axis motion. In addition to the studies of DNA itself, the interaction of water (D 2 O) with samples of uniaxially oriented Na- and Li-DNA have been studied by high resolution 2 H NMR

Decoupling schemes for the SSC Collider

International Nuclear Information System (INIS)

Cai, Y.; Bourianoff, G.; Cole, B.; Meinke, R.; Peterson, J.; Pilat, F.; Stampke, S.; Syphers, M.; Talman, R.

1993-05-01

A decoupling system is designed for the SSC Collider. This system can accommodate three decoupling schemes by using 44 skew quadrupoles in the different configurations. Several decoupling schemes are studied and compared in this paper

Optimal auxiliary Hamiltonians for truncated boson-space calculations by means of a maximal-decoupling variational principle

International Nuclear Information System (INIS)

Li, C.

1991-01-01

A new method based on a maximal-decoupling variational principle is proposed to treat the Pauli-principle constraints for calculations of nuclear collective motion in a truncated boson space. The viability of the method is demonstrated through an application to the multipole form of boson Hamiltonians for the single-j and nondegenerate multi-j pairing interactions. While these boson Hamiltonians are Hermitian and contain only one- and two-boson terms, they are also the worst case for truncated boson-space calculations because they are not amenable to any boson truncations at all. By using auxiliary Hamiltonians optimally determined by the maximal-decoupling variational principle, however, truncations in the boson space become feasible and even yield reasonably accurate results. The method proposed here may thus be useful for doing realistic calculations of nuclear collective motion as well as for obtaining a viable interacting-boson-model type of boson Hamiltonian from the shell model

Automated smoother for the numerical decoupling of dynamics models.

Science.gov (United States)

Vilela, Marco; Borges, Carlos C H; Vinga, Susana; Vasconcelos, Ana Tereza R; Santos, Helena; Voit, Eberhard O; Almeida, Jonas S

2007-08-21

Structure identification of dynamic models for complex biological systems is the cornerstone of their reverse engineering. Biochemical Systems Theory (BST) offers a particularly convenient solution because its parameters are kinetic-order coefficients which directly identify the topology of the underlying network of processes. We have previously proposed a numerical decoupling procedure that allows the identification of multivariate dynamic models of complex biological processes. While described here within the context of BST, this procedure has a general applicability to signal extraction. Our original implementation relied on artificial neural networks (ANN), which caused slight, undesirable bias during the smoothing of the time courses. As an alternative, we propose here an adaptation of the Whittaker's smoother and demonstrate its role within a robust, fully automated structure identification procedure. In this report we propose a robust, fully automated solution for signal extraction from time series, which is the prerequisite for the efficient reverse engineering of biological systems models. The Whittaker's smoother is reformulated within the context of information theory and extended by the development of adaptive signal segmentation to account for heterogeneous noise structures. The resulting procedure can be used on arbitrary time series with a nonstationary noise process; it is illustrated here with metabolic profiles obtained from in-vivo NMR experiments. The smoothed solution that is free of parametric bias permits differentiation, which is crucial for the numerical decoupling of systems of differential equations. The method is applicable in signal extraction from time series with nonstationary noise structure and can be applied in the numerical decoupling of system of differential equations into algebraic equations, and thus constitutes a rather general tool for the reverse engineering of mechanistic model descriptions from multivariate experimental

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

Energy Technology Data Exchange (ETDEWEB)

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

2011-01-01

The development of fast magic angle spinning (MAS) opened up an opportunity for the indirect detection of insensitive low-γ nuclei (e.g., ¹³C and ¹⁵N) via the sensitive high-{gamma} nuclei (e.g., ¹H and ¹⁹F) in solid-state NMR, with advanced sensitivity and resolution. In this thesis, new methodology utilizing fast MAS is presented, including through-bond indirectly detected heteronuclear correlation (HETCOR) spectroscopy, which is assisted by multiple RF pulse sequences for ¹H-¹H homonuclear decoupling. Also presented is a simple new strategy for optimization of ¹H-¹H homonuclear decoupling. As applications, various classes of materials, such as catalytic nanoscale materials, biomolecules, and organic complexes, are studied by combining indirect detection and other one-dimensional (1D) and two-dimensional (2D) NMR techniques. Indirectly detected through-bond HETCOR spectroscopy utilizing refocused INEPT (INEPTR) mixing was developed under fast MAS (Chapter 2). The time performance of this approach in ¹H detected 2D ¹H{l_brace}¹³C{r_brace} spectra was significantly improved, by a factor of almost 10, compared to the traditional ¹³C detected experiments, as demonstrated by measuring naturally abundant organic-inorganic mesoporous hybrid materials. The through-bond scheme was demonstrated as a new analytical tool, which provides complementary structural information in solid-state systems in addition to through-space correlation. To further benefit the sensitivity of the INEPT transfer in rigid solids, the combined rotation and multiple-pulse spectroscopy (CRAMPS) was implemented for homonuclear ¹H decoupling under fast MAS (Chapter 3). Several decoupling schemes (PMLG5_m^$\\bar{x}$, PMLG5_mm^$\\bar{x}$x and SAM3) were analyzed to maximize the performance of through-bond transfer based

Amplitudes and time scales of picosecond-to-microsecond motion in proteins studied by solid-state NMR: a critical evaluation of experimental approaches and application to crystalline ubiquitin

International Nuclear Information System (INIS)

Haller, Jens D.; Schanda, Paul

2013-01-01

Solid-state NMR provides insight into protein motion over time scales ranging from picoseconds to seconds. While in solution state the methodology to measure protein dynamics is well established, there is currently no such consensus protocol for measuring dynamics in solids. In this article, we perform a detailed investigation of measurement protocols for fast motions, i.e. motions ranging from picoseconds to a few microseconds, which is the range covered by dipolar coupling and relaxation experiments. We perform a detailed theoretical investigation how dipolar couplings and relaxation data can provide information about amplitudes and time scales of local motion. We show that the measurement of dipolar couplings is crucial for obtaining accurate motional parameters, while systematic errors are found when only relaxation data are used. Based on this realization, we investigate how the REDOR experiment can provide such data in a very accurate manner. We identify that with accurate rf calibration, and explicit consideration of rf field inhomogeneities, one can obtain highly accurate absolute order parameters. We then perform joint model-free analyses of 6 relaxation data sets and dipolar couplings, based on previously existing, as well as new data sets on microcrystalline ubiquitin. We show that nanosecond motion can be detected primarily in loop regions, and compare solid-state data to solution-state relaxation and RDC analyses. The protocols investigated here will serve as a useful basis towards the establishment of a routine protocol for the characterization of ps–μs motions in proteins by solid-state NMR

Amplitudes and time scales of picosecond-to-microsecond motion in proteins studied by solid-state NMR: a critical evaluation of experimental approaches and application to crystalline ubiquitin

Energy Technology Data Exchange (ETDEWEB)

Haller, Jens D.; Schanda, Paul, E-mail: paul.schanda@ibs.fr [Univ. Grenoble Alpes, Institut de Biologie Structurale (IBS) (France)

2013-10-09

Solid-state NMR provides insight into protein motion over time scales ranging from picoseconds to seconds. While in solution state the methodology to measure protein dynamics is well established, there is currently no such consensus protocol for measuring dynamics in solids. In this article, we perform a detailed investigation of measurement protocols for fast motions, i.e. motions ranging from picoseconds to a few microseconds, which is the range covered by dipolar coupling and relaxation experiments. We perform a detailed theoretical investigation how dipolar couplings and relaxation data can provide information about amplitudes and time scales of local motion. We show that the measurement of dipolar couplings is crucial for obtaining accurate motional parameters, while systematic errors are found when only relaxation data are used. Based on this realization, we investigate how the REDOR experiment can provide such data in a very accurate manner. We identify that with accurate rf calibration, and explicit consideration of rf field inhomogeneities, one can obtain highly accurate absolute order parameters. We then perform joint model-free analyses of 6 relaxation data sets and dipolar couplings, based on previously existing, as well as new data sets on microcrystalline ubiquitin. We show that nanosecond motion can be detected primarily in loop regions, and compare solid-state data to solution-state relaxation and RDC analyses. The protocols investigated here will serve as a useful basis towards the establishment of a routine protocol for the characterization of ps–μs motions in proteins by solid-state NMR.

Whole-core analysis by 13C NMR

International Nuclear Information System (INIS)

Vinegar, H.J.; Tutunjian, P.N.; Edelstein, W.A.; Roemer, P.B.

1991-01-01

This paper reports on a whole-core nuclear magnetic resonance (NMR) system that was used to obtain natural abundance 13 C spectra. The system enables rapid, nondestructive measurements of bulk volume of movable oil, aliphatic/aromatic ratio, oil viscosity, and organic vs. carbonate carbon. 13 C NMR can be used in cores where the 1 H NMR spectrum is too broad to resolve oil and water resonances separately. A 5 1/4-in. 13 C/ 1 H NMR coil was installed on a General Electric (GE) CSI-2T NMR imager/spectrometer. With a 4-in.-OD whole core, good 13 C signal/noise ratio (SNR) is obtained within minutes, while 1 H spectra are obtained in seconds. NMR measurements have been made of the 13 C and 1 H density of crude oils with a wide range of API gravities. For light- and medium-gravity oils, the 13 C and 1 H signal per unit volume is constant within about 3.5%. For heavy crudes, the 13 C and 1 H density measured by NMR is reduced by the shortening of spin-spin relaxation time. 13 C and 1 H NMR spin-lattice relaxation times were measured on a suite of Cannon viscosity standards, crude oils (4 to 60 degrees API), and alkanes (C 5 through C 16 ) with viscosities at 77 degrees F ranging from 0.5 cp to 2.5 x 10 7 cp. The 13 C and 1 H relaxation times show a similar correlation with viscosity from which oil viscosity can be estimated accurately for viscosities up to 100 cp. The 13 C surface relaxation rate for oils on water-wet rocks is very low. Nonproton decoupled 13 C NMR is shown to be insensitive to kerogen; thus, 13 C NMR measures only the movable hydrocarbon content of the cores. In carbonates, the 13 C spectrum also contains a carbonate powder pattern useful in quantifying inorganic carbon and distinguishing organic from carbonate carbon

Decoupling Responsible Management Education

DEFF Research Database (Denmark)

Rasche, Andreas; Gilbert, Dirk Ulrich

2015-01-01

This article examines under what conditions business schools may decouple the structural effects of their engagement in responsible management education from actual organizational practices. We argue that schools may be unable to match rising institutional pressures to publicly commit to responsi......This article examines under what conditions business schools may decouple the structural effects of their engagement in responsible management education from actual organizational practices. We argue that schools may be unable to match rising institutional pressures to publicly commit...... to responsible management education with their limited internal capacity for change. Our analysis proposes that decoupling is likely if schools (a) are exposed to resource stringency, (b) face overt or covert resistance against change processes, (c) are confronted with competing institutional pressures, and (d......) perceive institutional demands as ambiguous. We discuss two implications of this proposition. On one hand, decoupling can cause dissonant legitimacy perceptions, leading to cynicism around responsible management education within business schools. On the other hand, a temporary inconsistency between talk...

Rate of hydrogen motion in Ni-substituted LaNi{sub 5}H{sub x} from NMR

Energy Technology Data Exchange (ETDEWEB)

Mendenhall, Michael P. [Washington University, Department of Physics, Saint Louis, MO 63130 (United States); Bowman, Robert C. [Jet Propulsion Laboratory, California Institute of Technology, Mail Stop 79-24, 4800 Oak Grove Drive, Pasadena, CA 91109 (United States); Ivancic, Timothy M. [Washington University, Department of Physics, Saint Louis, MO 63130 (United States); Conradi, Mark S. [Washington University, Department of Physics, Saint Louis, MO 63130 (United States)], E-mail: msc@wuphys.wustl.edu

2007-10-31

Partial substitution of Sn, Ge, or Si for Ni in LaNi{sub 5}H{sub x} greatly enhances the stability under repeated hydrogen-cycling. Proton NMR relaxation measurements are reported here to determine the rates of H hopping in the substituted metals LaNi{sub 4.6}M{sub 0.4}H{sub x} with M = Sn, Ge, and Si, for comparison to bare LaNi{sub 5}H{sub x}. The relaxation times T{sub 2}{sup *} (FID), T{sub 2} (Hahn echo), T{sub 2}-CPMG, T{sub 1}, and T{sub 1{rho}} were determined from 130 to 375 K. The three substituents result in only small increases in the average rate of motion at a given temperature but with a broader distribution of rates over the many inequivalent H sites and hopping paths. Evidently, the average energy barriers along the paths for H motion are only little affected by these substituents. Changes of H content x produce only minor changes in the relaxation times.

Probing water motion in heterogenous systems : a multi-parameter NMR approach

NARCIS (Netherlands)

Dusschoten, van D.

1996-01-01

In this Thesis a practical approach is presented to study water mobility in heterogeneous systems by a number of novel NMR sequences. The major part of this Thesis describes how the reliability of diffusion measurements can be improved using some of the novel NMR sequences. The

FRF decoupling of nonlinear systems

Science.gov (United States)

Kalaycıoğlu, Taner; Özgüven, H. Nevzat

2018-03-01

Structural decoupling problem, i.e. predicting dynamic behavior of a particular substructure from the knowledge of the dynamics of the coupled structure and the other substructure, has been well investigated for three decades and led to several decoupling methods. In spite of the inherent nonlinearities in a structural system in various forms such as clearances, friction and nonlinear stiffness, all decoupling studies are for linear systems. In this study, decoupling problem for nonlinear systems is addressed for the first time. A method, named as FRF Decoupling Method for Nonlinear Systems (FDM-NS), is proposed for calculating FRFs of a substructure decoupled from a coupled nonlinear structure where nonlinearity can be modeled as a single nonlinear element. Depending on where nonlinear element is, i.e., either in the known or unknown subsystem, or at the connection point, the formulation differs. The method requires relative displacement information between two end points of the nonlinear element, in addition to point and transfer FRFs at some points of the known subsystem. However, it is not necessary to excite the system from the unknown subsystem even when the nonlinear element is in that subsystem. The validation of FDM-NS is demonstrated with two different case studies using nonlinear lumped parameter systems. Finally, a nonlinear experimental test structure is used in order to show the real-life application and accuracy of FDM-NS.

Two-degrees-of-freedom piezo-driven fast steering mirror with cross-axis decoupling capability

Science.gov (United States)

Shao, Shubao; Tian, Zheng; Song, Siyang; Xu, Minglong

2018-05-01

Because mechanical cross coupling between its axes would lead to degradation of the scanning precision of a piezo-driven fast steering mirror (PFSM), a two-degrees-of-freedom (2-DoF) PFSM with a cross-axis decoupling capability, in which 2-DoF flexure hinges are used, is proposed in this work. The overall structure of the proposed PFSM is first introduced and then both static and dynamic models are established analytically; in addition, the decoupling mechanism is described in detail and the low dynamic cross coupling ratios that occur between the two DoFs are shown. Because of the decoupling property of the PFSM, the 2-DoF motion is treated as a combination of two independent one-degree-of-freedom (1-DoF) motions and two independent proportional-integral-derivative controllers are thus used separately in the control of the two DoFs. Based on this control strategy, experiments involving both 1-DoF trajectory tracking and 2-DoF trajectory tracking are implemented. The test results show that the proposed PFSM can achieve the tilt range of ±7 mrad for both axes with the low coupling ratios that are less than 2% (-34 dB), and the bandwidths of both axes are higher than 810 Hz; in addition, the maximal tracking full scale range errors for 1-DoF trajectory tracking and 2-DoF trajectory tracking are less than 0.2% and 1%, respectively, where the larger error of 2-DoF trajectory tracking is mainly caused by the remaining cross coupling between axes.

Decoupling

NARCIS (Netherlands)

Fletcher, Robert; Rammelt, Crelis

2017-01-01

Central to the United Nations’ post-2015 development agenda grounded in the Sustainable Development Goals is the notion of ‘decoupling’: the need to divorce economic growth from its ecological impact. For proponents, decoupling entails increasing the efficiency with which value is derived from

Detailed 1H and 13C NMR spectral data assignment for two dihydrobenzofuran neolignans

International Nuclear Information System (INIS)

Medeiros, Talita C.T.; Dias, Herbert J.; Crotti, Antônio E.M.

2016-01-01

In this work we present a complete proton ( 1 H) and carbon 13 ( 13 C) nuclear magnetic resonance (NMR) spectral analysis of two synthetic dihydrofuran neolignans (±)-trans-dehydrodicoumarate dimethyl ester and (±)-trans-dehydrodiferulate dimethyl ester. Unequivocal assignments were achieved by 1 H NMR, proton decoupled 13 C ( 13 C{ 1 H}) NMR spectra, gradient-selected correlation spectroscopy (gCOSY), J-resolved, gradient-selected heteronuclear multiple quantum coherence (gHMQC), gradient-selected heteronuclear multiple bond coherence (gHMBC) and nuclear Overhauser effect spectroscopy (NOESY) experiments. All hydrogen coupling constants were measured, clarifying all the hydrogen signals multiplicities. Computational methods were also used to simulate the 1 H and 13 C chemical shifts and showed good agreement with the trans configuration of the substituents at C 7 and C 8 . (author)

Two dimensional solid state NMR

International Nuclear Information System (INIS)

Kentgens, A.P.M.

1987-01-01

This thesis illustrates, by discussing some existing and newly developed 2D solid state experiments, that two-dimensional NMR of solids is a useful and important extension of NMR techniques. Chapter 1 gives an overview of spin interactions and averaging techniques important in solid state NMR. As 2D NMR is already an established technique in solutions, only the basics of two dimensional NMR are presented in chapter 2, with an emphasis on the aspects important for solid spectra. The following chapters discuss the theoretical background and applications of specific 2D solid state experiments. An application of 2D-J resolved NMR, analogous to J-resolved spectroscopy in solutions, to natural rubber is given in chapter 3. In chapter 4 the anisotropic chemical shift is mapped out against the heteronuclear dipolar interaction to obtain information about the orientation of the shielding tensor in poly-(oxymethylene). Chapter 5 concentrates on the study of super-slow molecular motions in polymers using a variant of the 2D exchange experiment developed by us. Finally chapter 6 discusses a new experiment, 2D nutation NMR, which makes it possible to study the quadrupole interaction of half-integer spins. 230 refs.; 48 figs.; 8 tabs

Solid state NMR of materials

Energy Technology Data Exchange (ETDEWEB)

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

1994-12-31

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

Selective Regulator Decoupling and Organizations' Strategic Responses

NARCIS (Netherlands)

Heese, Jonas; Krishnan, Ranjani; Moers, Frank

2016-01-01

Organizations often respond to institutional pressures by symbolically adopting policies and procedures but decoupling them from actual practice. Literature has examined why organizations decouple from regulatory pressures. In this study, we argue that decoupling occurs within regulatory agencies

Applications of high resolution NMR to geochemistry: crystalline, glass, and molten silicates

International Nuclear Information System (INIS)

Schneider, E.

1985-11-01

The nuclear spin interactions and the associated quantum mechanical dynamics which are present in solid state NMR are introduced. A brief overview of aluminosilicate structure is presented and crystalline structure is then reviewed, with emphasis on the contributions made by 29 Si NMR spectroscopy. The local structure of glass aluminosilicates as observed by NMR, is presented with analysis of the information content of 29 Si spectra. A high-temperature (to 1300 0 C) NMR spectroscopic investigation of the local environment and dynamics of molecular motion in molten aluminosilicates is described. A comparison is made of silicate liquid, glass, and crystalline local structure. The atomic and molecular motions present in a melt are investigated through relaxation time (T 1 and T 2 ) measurements as a function of composition and temperature for 23 Na and 29 Si

Deuteron NMR (Nuclear Magnetic Resonance) in relation to the glass transition in polymers

Science.gov (United States)

Roessler, E.; Sillescu, H.; Spiess, H. W.; Wallwitz, R.

1983-01-01

H-2NMR is introduced as a tool for investigating slow molecular motion in the glass transition region of amorphous polymers. In particular, we compare H-2 spin alignment echo spectra of chain deuterated polystyrene with model calculations for restricted rotational Brownian motion. Molecular motion in the polyztyrene-toluene system has been investigated by analyzing H-2NMR of partially deuterated polystyrene and toluene, respectively. The diluent mobility in the mixed glass has been decomposed into solid and liquid components where the respective average correlation times differ by more than 5 decades.

Fast Automated Decoupling at RHIC

CERN Document Server

Beebe-Wang, Joanne

2005-01-01

Coupling correction is essential for the operational performance of RHIC. The independence of the transverse degrees of freedom makes diagnostics and tune control easier, and it is advantageous to operate an accelerator close to the coupling resonance to minimize nearby nonlinear sidebands. An automated decoupling application has been developed at RHIC for coupling correction during routine operations. The application decouples RHIC globally by minimizing the tune separation through finding the optimal settings of two orthogonal skew quadrupole families. The program provides options of automatic, semi-automatic and manual decoupling operations. It accesses tune information from all RHIC tune measurement systems: the PLL (Phase Lock Loop), the high frequency Schottky system, and the tune meter. It also supplies tune and skew quadrupole scans, finding the minimum tune separation, display the real time results and interface with the RHIC control system. We summarize the capabilities of the decoupling application...

NMR spin relaxation in proteins: The patterns of motion that dissipate power to the bath

Energy Technology Data Exchange (ETDEWEB)

Shapiro, Yury E., E-mail: eva.meirovitch@biu.ac.il, E-mail: yuryeshapiro@gmail.com; Meirovitch, Eva, E-mail: eva.meirovitch@biu.ac.il, E-mail: yuryeshapiro@gmail.com [The Mina and Everard Goodman Faculty of Life Sciences, Bar-Ilan University, Ramat-Gan 52900-02 (Israel)

2014-04-21

We developed in recent years the two-body coupled-rotator slowly relaxing local structure (SRLS) approach for the analysis of NMR relaxation in proteins. The two bodies/rotators are the protein (diffusion tensor D{sub 1}) and the spin-bearing probe, e.g., the {sup 15}N−{sup 1}H bond (diffusion tensor, D{sub 2}), coupled by a local potential (u). A Smoluchowski equation is solved to yield the generic time correlation functions (TCFs), which are sums of weighted exponentials (eigenmodes). By Fourier transformation one obtains the generic spectral density functions (SDFs) which underlie the experimental relaxation parameters. The typical paradigm is to characterize structural dynamics in terms of the best-fit values of D{sub 1}, D{sub 2}, and u. Additional approaches we pursued employ the SRLS TCFs, SDFs, or eigenmodes as descriptors. In this study we develop yet another perspective. We consider the SDF as function of the angular velocity associated with the fluctuating fields underlying NMR relaxation. A parameter called j-fraction, which represents the relative contribution of eigenmode, i, to a given value of the SDF function at a specific frequency, ω, is defined. j-fraction profiles of the dominant eigenmodes are derived for 0 ≤ ω ≤ 10{sup 12} rad/s. They reveal which patterns of motion actuate power dissipation at given ω-values, what are their rates, and what is their relative contribution. Simulations are carried out to determine the effect of timescale separation, D{sub 1}/D{sub 2}, axial potential strength, and local diffusion axiality. For D{sub 1}/D{sub 2} ≤ 0.01 and strong local potential of 15 k{sub B}T, power is dissipated by global diffusion, renormalized (by the strong potential) local diffusion, and probe diffusion on the surface of a cone (to be called cone diffusion). For D{sub 1}/D{sub 2} = 0.1, power is dissipated by mixed eigenmodes largely of a global-diffusion-type or cone-diffusion-type, and a nearly bare renormalized

/sup 1/H-NMR urinalysis. Simultaneous screening of inborn errors of metabolism of amino acid and organic acid disorders

Energy Technology Data Exchange (ETDEWEB)

Yamamoto, Hideaki; Yamaguchi, Shuichi

1988-02-01

In an effort to examine the usefulness of /sup 1/H-nuclear magnetic resonance (NMR) urinalysis in the diagnosis of congenital metabolic disorders, 70 kinds of urinary metabolites were analysed in relation to the diagnosis of inborn errors of amino acid and organic acid disorders. Homogated decoupling (HMG) method failed to analyze six metabolites within the undetectable range. When non-decoupling method (NON), in which the materials are dissolved in dimethyl sulfoxide, was used, the identification of signals became possible. The combination of HMG and NON methods was, therefore, considered to identify all of the metabolites. When the urine samples, which were obtained from patients with hyperglycerolemia, hyperornithinemia, glutaric acidemia type II, or glycerol kinase deficiency, were analysed by using both HMG and NON methods, abnormally increased urinary metabolites were detected. /sup 1/H-NMR urinalysis, if used in the combination of HMG and NON methods, may allow simultanenous screening of inborn errors of metabolism of amino acid and organic acid disorders. (Namekawa, K.).

Hedge Funds and Risk-Decoupling

DEFF Research Database (Denmark)

Ringe, Wolf-Georg

Negative risk-decoupling, otherwise known as empty voting, is a popular strategy amongst hedge funds and other activist investors. In short, it is the attempt to decouple the economic risk from the share’s ownership position, retaining in particular the voting right without risk. This paper uses ...

Decoupling theorem in supersymmetric theories

Energy Technology Data Exchange (ETDEWEB)

Leon, J; Perez-Mercader, J; Sanchez, M F

1988-07-21

We introduce a superfield extension of Weisberger's method for decoupling calculations in multiscale field theories and generalize our previous method which does not require the computation of any Feynman diagram. We illustrate this for the two-scale Wess-Zumino model, showing explicitly how the decoupling takes place.

Applications of high resolution NMR to geochemistry: crystalline, glass, and molten silicates

Energy Technology Data Exchange (ETDEWEB)

Schneider, E.

1985-11-01

The nuclear spin interactions and the associated quantum mechanical dynamics which are present in solid state NMR are introduced. A brief overview of aluminosilicate structure is presented and crystalline structure is then reviewed, with emphasis on the contributions made by /sup 29/Si NMR spectroscopy. The local structure of glass aluminosilicates as observed by NMR, is presented with analysis of the information content of /sup 29/Si spectra. A high-temperature (to 1300/sup 0/C) NMR spectroscopic investigation of the local environment and dynamics of molecular motion in molten aluminosilicates is described. A comparison is made of silicate liquid, glass, and crystalline local structure. The atomic and molecular motions present in a melt are investigated through relaxation time (T/sub 1/ and T/sub 2/) measurements as a function of composition and temperature for /sup 23/Na and /sup 29/Si.

Robust Power Decoupling Control Scheme for DC Side Split Decoupling Capacitor Circuit with Mismatched Capacitance in Single Phase System

DEFF Research Database (Denmark)

Yao, Wenli; Loh, Poh Chiang; Tang, Yi

2016-01-01

dc capacitor to realize power decoupling, but the conventional power decoupling control scheme for this half-bridge circuit is developed with equal storage capacitances, which may vary in practice and degrade the ac and dc performance. The intention of this paper is to quantify ac and dc...... imperfections when storage mismatch occurs, which may break the standard requirement such as IEEE 1547. As a consequence, a robust control scheme is then proposed for half-bridge circuit, which realized power decoupling by generating second order harmonic voltage on the split dc decoupling capacitor instead...

Molecular mobility in Medicago truncatula seed during early stage of germination: Neutron scattering and NMR investigations

Energy Technology Data Exchange (ETDEWEB)

Falourd, Xavier [UR1268 Biopolymères Interactions Assemblages, INRA, F-44316 Nantes (France); Natali, Francesca [CNR-IOM-OGG, c/o Institut Laue-Langevin, 6 rue Jules Horowitz, BP 156, 38042 Grenoble Cedex 9 (France); Institut Laue-Langevin, 6 rue Jules Horowitz, BP 156, 38042 Grenoble Cedex 9 (France); Peters, Judith [Institut Laue-Langevin, 6 rue Jules Horowitz, BP 156, 38042 Grenoble Cedex 9 (France); Université Joseph Fourier UFR PhITEM, BP 53, 38041 Grenoble Cedex 9 (France); Institut de Biologie Structurale, 41 rue Jules Horowitz, 38027 Grenoble Cedex 1 (France); Foucat, Loïc, E-mail: Loic.Foucat@nantes.inra.fr [UR1268 Biopolymères Interactions Assemblages, INRA, F-44316 Nantes (France)

2014-01-15

Highlights: • Neutron scattering and NMR approaches were used to characterize seed germination. • A parallel between macromolecular motions and water dynamics was established. • Freezing/thawing cycle revealed a hysteresis connected to the seed hydration level. - Abstract: First hours of Medicago truncatula (MT) seeds germination were investigated using elastic incoherent neutron scattering (EINS) and nuclear magnetic resonance (NMR), to follow respectively how macromolecular motions and water mobility evolve when water permeates into the seed. From EINS results, it was shown that there is an increase in macromolecular mobility with the water uptake. Changes in NMR relaxation parameters reflected microstructural changes associated with the recovery of the metabolic processes. The EINS investigation of the effect of temperature on macromolecular motions showed that there is a relationship between the amount of water in the seeds and the effect of freezing–thawing cycle. The NMR relaxometry results obtained at 253 K allowed establishing possible link between the freezing of water molecules tightly bound to macromolecules and their drastic motion restriction around 250 K, as observed with EINS at the highest water content.

Biomolecular solid state NMR with magic-angle spinning at 25K.

Science.gov (United States)

Thurber, Kent R; Tycko, Robert

2008-12-01

A magic-angle spinning (MAS) probe has been constructed which allows the sample to be cooled with helium, while the MAS bearing and drive gases are nitrogen. The sample can be cooled to 25K using roughly 3 L/h of liquid helium, while the 4-mm diameter rotor spins at 6.7 kHz with good stability (+/-5 Hz) for many hours. Proton decoupling fields up to at least 130 kHz can be applied. This helium-cooled MAS probe enables a variety of one-dimensional and two-dimensional NMR experiments on biomolecular solids and other materials at low temperatures, with signal-to-noise proportional to 1/T. We show examples of low-temperature (13)C NMR data for two biomolecular samples, namely the peptide Abeta(14-23) in the form of amyloid fibrils and the protein HP35 in frozen glycerol/water solution. Issues related to temperature calibration, spin-lattice relaxation at low temperatures, paramagnetic doping of frozen solutions, and (13)C MAS NMR linewidths are discussed.

Study of the algorithm of backtracking decoupling and adaptive extended Kalman filter based on the quaternion expanded to the state variable for underwater glider navigation.

Science.gov (United States)

Huang, Haoqian; Chen, Xiyuan; Zhou, Zhikai; Xu, Yuan; Lv, Caiping

2014-12-03

High accuracy attitude and position determination is very important for underwater gliders. The cross-coupling among three attitude angles (heading angle, pitch angle and roll angle) becomes more serious when pitch or roll motion occurs. This cross-coupling makes attitude angles inaccurate or even erroneous. Therefore, the high accuracy attitude and position determination becomes a difficult problem for a practical underwater glider. To solve this problem, this paper proposes backing decoupling and adaptive extended Kalman filter (EKF) based on the quaternion expanded to the state variable (BD-AEKF). The backtracking decoupling can eliminate effectively the cross-coupling among the three attitudes when pitch or roll motion occurs. After decoupling, the adaptive extended Kalman filter (AEKF) based on quaternion expanded to the state variable further smoothes the filtering output to improve the accuracy and stability of attitude and position determination. In order to evaluate the performance of the proposed BD-AEKF method, the pitch and roll motion are simulated and the proposed method performance is analyzed and compared with the traditional method. Simulation results demonstrate the proposed BD-AEKF performs better. Furthermore, for further verification, a new underwater navigation system is designed, and the three-axis non-magnetic turn table experiments and the vehicle experiments are done. The results show that the proposed BD-AEKF is effective in eliminating cross-coupling and reducing the errors compared with the conventional method.

Study of the Algorithm of Backtracking Decoupling and Adaptive Extended Kalman Filter Based on the Quaternion Expanded to the State Variable for Underwater Glider Navigation

Science.gov (United States)

Huang, Haoqian; Chen, Xiyuan; Zhou, Zhikai; Xu, Yuan; Lv, Caiping

2014-01-01

High accuracy attitude and position determination is very important for underwater gliders. The cross-coupling among three attitude angles (heading angle, pitch angle and roll angle) becomes more serious when pitch or roll motion occurs. This cross-coupling makes attitude angles inaccurate or even erroneous. Therefore, the high accuracy attitude and position determination becomes a difficult problem for a practical underwater glider. To solve this problem, this paper proposes backing decoupling and adaptive extended Kalman filter (EKF) based on the quaternion expanded to the state variable (BD-AEKF). The backtracking decoupling can eliminate effectively the cross-coupling among the three attitudes when pitch or roll motion occurs. After decoupling, the adaptive extended Kalman filter (AEKF) based on quaternion expanded to the state variable further smoothes the filtering output to improve the accuracy and stability of attitude and position determination. In order to evaluate the performance of the proposed BD-AEKF method, the pitch and roll motion are simulated and the proposed method performance is analyzed and compared with the traditional method. Simulation results demonstrate the proposed BD-AEKF performs better. Furthermore, for further verification, a new underwater navigation system is designed, and the three-axis non-magnetic turn table experiments and the vehicle experiments are done. The results show that the proposed BD-AEKF is effective in eliminating cross-coupling and reducing the errors compared with the conventional method. PMID:25479331

Decoupling Revenue from Energy Sales

International Nuclear Information System (INIS)

Potocnik, V.

2011-01-01

Energy sector based on the fossil fuels combustion has the largest greenhouse gases emissions, causing the actual climate change with numerous negative impacts. Therefore, different measures for the climate change mitigation are performed, mostly by increasing ENEF-energy efficiency (saving), and by substituting fossil fuels with renewable energy (RE), mainly with limited results. One of the most serious obstacles for implementation of these measures is an opposition of the energy utilities (power and natural gas), whose energy sales, revenue and profit are thus reduced. Consequently, new solutions are asked to decouple utilities revenues from energy sales. Decoupling has started in the US, where most states have at least one utility with some decoupling experience. California has pioneering role since 1982., with impressive results. (author)

Disturbance Decoupling of Switched Linear Systems

NARCIS (Netherlands)

Yurtseven, E.; Heemels, W.P.M.H.; Camlibel, M.K.

2010-01-01

In this paper we consider disturbance decoupling problems for switched linear systems. We will provide necessary and sufficient conditions for three different versions of disturbance decoupling, which differ based on which signals are considered to be the disturbance. In the first version the

Decoupling, situated cognition and immersion in art.

Science.gov (United States)

Reboul, Anne

2015-09-01

Situated cognition seems incompatible with strong decoupling, where representations are deployed in the absence of their targets and are not oriented toward physical action. Yet, in art consumption, the epitome of a strongly decoupled cognitive process, the artwork is a physical part of the environment and partly controls the perception of its target by the audience, leading to immersion. Hence, art consumption combines strong decoupling with situated cognition.

An iterative approach to dynamic simulation of 3D rigid body motions for real-time interactive computer animation

NARCIS (Netherlands)

Overveld, van C.W.A.M.

1991-01-01

A method is presented for approximating the motions of linked 3-dimensional rigid body systems that may be applied in the context of interactive motion specification for computer animation. The method is based on decoupling the ballistic (free) component of the motion of the points that constitute

Detailed {sup 1}H and {sup 13}C NMR spectral data assignment for two dihydrobenzofuran neolignans

Energy Technology Data Exchange (ETDEWEB)

Medeiros, Talita C.T.; Dias, Herbert J.; Crotti, Antônio E.M., E-mail: millercrotti@ffclrp.usp.br [Universidade de São Paulo (USP), Ribeirão Preto, SP (Brazil). Faculdade de Filosofia, Ciências e Letras. Departamento de Química

2016-07-01

In this work we present a complete proton ({sup 1}H) and carbon 13 ({sup 13}C) nuclear magnetic resonance (NMR) spectral analysis of two synthetic dihydrofuran neolignans (±)-trans-dehydrodicoumarate dimethyl ester and (±)-trans-dehydrodiferulate dimethyl ester. Unequivocal assignments were achieved by 1 H NMR, proton decoupled {sup 13}C ({sup 13}C{"1H}) NMR spectra, gradient-selected correlation spectroscopy (gCOSY), J-resolved, gradient-selected heteronuclear multiple quantum coherence (gHMQC), gradient-selected heteronuclear multiple bond coherence (gHMBC) and nuclear Overhauser effect spectroscopy (NOESY) experiments. All hydrogen coupling constants were measured, clarifying all the hydrogen signals multiplicities. Computational methods were also used to simulate the {sup 1}H and {sup 13}C chemical shifts and showed good agreement with the trans configuration of the substituents at C{sub 7} and C{sub 8}. (author)

Inventory classification based on decoupling points

Directory of Open Access Journals (Sweden)

Joakim Wikner

2015-01-01

Full Text Available The ideal state of continuous one-piece flow may never be achieved. Still the logistics manager can improve the flow by carefully positioning inventory to buffer against variations. Strategies such as lean, postponement, mass customization, and outsourcing all rely on strategic positioning of decoupling points to separate forecast-driven from customer-order-driven flows. Planning and scheduling of the flow are also based on classification of decoupling points as master scheduled or not. A comprehensive classification scheme for these types of decoupling points is introduced. The approach rests on identification of flows as being either demand based or supply based. The demand or supply is then combined with exogenous factors, classified as independent, or endogenous factors, classified as dependent. As a result, eight types of strategic as well as tactical decoupling points are identified resulting in a process-based framework for inventory classification that can be used for flow design.

Real-time movie image enhancement in NMR

International Nuclear Information System (INIS)

Doyle, M.; Mansfield, P.

1986-01-01

Clinical NMR motion picture (movie) images can now be produced routinely in real-time by ultra-high-speed echo-planar imaging (EPI). The single-shot image quality depends on both pixel resolution and signal-to-noise ratio (S/N), both factors being intertradeable. If image S/N is sacrificed rather than resolution, it is shown that S/N may be greatly enhanced subsequently without vitiating spatial resolution or foregoing real motional effects when the object motion is periodic. This is achieved by a Fourier filtering process. Experimental results are presented which demonstrate the technique for a normal functioning heart. (author)

Quantitative analysis of deuterium using the isotopic effect on quaternary {sup 13}C NMR chemical shifts

Energy Technology Data Exchange (ETDEWEB)

Darwish, Tamim A., E-mail: tamim.darwish@ansto.gov.au [National Deuteration Facility, Australian Nuclear Science and Technology Organisation, Locked Bag 21, Kirrawee DC, NSW 2232 (Australia); Yepuri, Nageshwar Rao; Holden, Peter J. [National Deuteration Facility, Australian Nuclear Science and Technology Organisation, Locked Bag 21, Kirrawee DC, NSW 2232 (Australia); James, Michael [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia)

2016-07-13

Quantitative analysis of specifically deuterated compounds can be achieved by a number of conventional methods, such as mass spectroscopy, or by quantifying the residual {sup 1}H NMR signals compared to signals from internal standards. However, site specific quantification using these methods becomes challenging when dealing with non-specifically or randomly deuterated compounds that are produced by metal catalyzed hydrothermal reactions in D{sub 2}O, one of the most convenient deuteration methods. In this study, deuterium-induced NMR isotope shifts of quaternary {sup 13}C resonances neighboring deuterated sites have been utilized to quantify the degree of isotope labeling of molecular sites in non-specifically deuterated molecules. By probing {sup 13}C NMR signals while decoupling both proton and deuterium nuclei, it is possible to resolve {sup 13}C resonances of the different isotopologues based on the isotopic shifts and the degree of deuteration of the carbon atoms. We demonstrate that in different isotopologues, the same quaternary carbon, neighboring partially deuterated carbon atoms, are affected to an equal extent by relaxation. Decoupling both nuclei ({sup 1}H, {sup 2}H) resolves closely separated quaternary {sup 13}C signals of the different isotopologues, and allows their accurate integration and quantification under short relaxation delays (D1 = 1 s) and hence fast accumulative spectral acquisition. We have performed a number of approaches to quantify the deuterium content at different specific sites to demonstrate a convenient and generic analysis method for use in randomly deuterated molecules, or in cases of specifically deuterated molecules where back-exchange processes may take place during work up. - Graphical abstract: The relative intensities of quaternary {sup 13}C {"1H,"2H} resonances are equal despite the different relaxation delays, allowing the relative abundance of the different deuterated isotopologues to be calculated using NMR fast

Concerted motions in HIV-1 TAR RNA may allow access to bound state conformations: RNA dynamics from NMR residual dipolar couplings.

Science.gov (United States)

Al-Hashimi, Hashim M; Gosser, Yuying; Gorin, Andrey; Hu, Weidong; Majumdar, Ananya; Patel, Dinshaw J

2002-01-11

Ground-state dynamics in RNA is a critical precursor for structural adaptation observed ubiquitously in protein-RNA recognition. A tertiary conformational analysis of the stem-loop structural element in the transactivation response element (TAR) from human immunodeficiency virus type 1 (HIV-I) RNA is presented using recently introduced NMR methods that rely on the measurement of residual dipolar couplings (RDC) in partially oriented systems. Order matrix analysis of RDC data provides evidence for inter-helical motions that are of amplitude 46(+/-4) degrees, of random directional character, and that are executed about an average conformation with an inter-helical angle between 44 degrees and 54 degrees. The generated ensemble of TAR conformations have different organizations of functional groups responsible for interaction with the trans-activator protein Tat, including conformations similar to the previously characterized bound-state conformation. These results demonstrate the utility of RDC-NMR for simultaneously characterizing RNA tertiary dynamics and average conformation, and indicate an avenue for TAR complex formation involving tertiary structure capture. Copyright 2001 Academic Press.

Automated NMR relaxation dispersion data analysis using NESSY

Directory of Open Access Journals (Sweden)

Gooley Paul R

2011-10-01

Full Text Available Abstract Background Proteins are dynamic molecules with motions ranging from picoseconds to longer than seconds. Many protein functions, however, appear to occur on the micro to millisecond timescale and therefore there has been intense research of the importance of these motions in catalysis and molecular interactions. Nuclear Magnetic Resonance (NMR relaxation dispersion experiments are used to measure motion of discrete nuclei within the micro to millisecond timescale. Information about conformational/chemical exchange, populations of exchanging states and chemical shift differences are extracted from these experiments. To ensure these parameters are correctly extracted, accurate and careful analysis of these experiments is necessary. Results The software introduced in this article is designed for the automatic analysis of relaxation dispersion data and the extraction of the parameters mentioned above. It is written in Python for multi platform use and highest performance. Experimental data can be fitted to different models using the Levenberg-Marquardt minimization algorithm and different statistical tests can be used to select the best model. To demonstrate the functionality of this program, synthetic data as well as NMR data were analyzed. Analysis of these data including the generation of plots and color coded structures can be performed with minimal user intervention and using standard procedures that are included in the program. Conclusions NESSY is easy to use open source software to analyze NMR relaxation data. The robustness and standard procedures are demonstrated in this article.

Study of the Algorithm of Backtracking Decoupling and Adaptive Extended Kalman Filter Based on the Quaternion Expanded to the State Variable for Underwater Glider Navigation

Directory of Open Access Journals (Sweden)

Haoqian Huang

2014-12-01

Full Text Available High accuracy attitude and position determination is very important for underwater gliders. The cross-coupling among three attitude angles (heading angle, pitch angle and roll angle becomes more serious when pitch or roll motion occurs. This cross-coupling makes attitude angles inaccurate or even erroneous. Therefore, the high accuracy attitude and position determination becomes a difficult problem for a practical underwater glider. To solve this problem, this paper proposes backing decoupling and adaptive extended Kalman filter (EKF based on the quaternion expanded to the state variable (BD-AEKF. The backtracking decoupling can eliminate effectively the cross-coupling among the three attitudes when pitch or roll motion occurs. After decoupling, the adaptive extended Kalman filter (AEKF based on quaternion expanded to the state variable further smoothes the filtering output to improve the accuracy and stability of attitude and position determination. In order to evaluate the performance of the proposed BD-AEKF method, the pitch and roll motion are simulated and the proposed method performance is analyzed and compared with the traditional method. Simulation results demonstrate the proposed BD-AEKF performs better. Furthermore, for further verification, a new underwater navigation system is designed, and the three-axis non-magnetic turn table experiments and the vehicle experiments are done. The results show that the proposed BD-AEKF is effective in eliminating cross-coupling and reducing the errors compared with the conventional method.

Frequency-agile gyrotron for electron decoupling and pulsed dynamic nuclear polarization

Science.gov (United States)

Scott, Faith J.; Saliba, Edward P.; Albert, Brice J.; Alaniva, Nicholas; Sesti, Erika L.; Gao, Chukun; Golota, Natalie C.; Choi, Eric J.; Jagtap, Anil P.; Wittmann, Johannes J.; Eckardt, Michael; Harneit, Wolfgang; Corzilius, Björn; Th. Sigurdsson, Snorri; Barnes, Alexander B.

2018-04-01

We describe a frequency-agile gyrotron which can generate frequency-chirped microwave pulses. An arbitrary waveform generator (AWG) within the NMR spectrometer controls the microwave frequency, enabling synchronized pulsed control of both electron and nuclear spins. We demonstrate that the acceleration of emitted electrons, and thus the microwave frequency, can be quickly changed by varying the anode voltage. This strategy results in much faster frequency response than can be achieved by changing the potential of the electron emitter, and does not require a custom triode electron gun. The gyrotron frequency can be swept with a rate of 20 MHz/μs over a 670 MHz bandwidth in a static magnetic field. We have already implemented time-domain electron decoupling with dynamic nuclear polarization (DNP) magic angle spinning (MAS) with this device. In this contribution, we show frequency-swept DNP enhancement profiles recorded without changing the NMR magnet or probe. The profile of endofullerenes exhibits a DNP profile with a <10 MHz linewidth, indicating that the device also has sufficient frequency stability, and therefore phase stability, to implement pulsed DNP mechanisms such as the frequency-swept solid effect. We describe schematics of the mechanical and vacuum construction of the device which includes a novel flanged sapphire window assembly. Finally, we discuss how commercially available continuous-wave gyrotrons can potentially be converted into similar frequency-agile high-power microwave sources.

Is Decoupling GDP Growth from Environmental Impact Possible?

Science.gov (United States)

Ward, James D; Sutton, Paul C; Werner, Adrian D; Costanza, Robert; Mohr, Steve H; Simmons, Craig T

2016-01-01

The argument that human society can decouple economic growth-defined as growth in Gross Domestic Product (GDP)-from growth in environmental impacts is appealing. If such decoupling is possible, it means that GDP growth is a sustainable societal goal. Here we show that the decoupling concept can be interpreted using an easily understood model of economic growth and environmental impact. The simple model is compared to historical data and modelled projections to demonstrate that growth in GDP ultimately cannot be decoupled from growth in material and energy use. It is therefore misleading to develop growth-oriented policy around the expectation that decoupling is possible. We also note that GDP is increasingly seen as a poor proxy for societal wellbeing. GDP growth is therefore a questionable societal goal. Society can sustainably improve wellbeing, including the wellbeing of its natural assets, but only by discarding GDP growth as the goal in favor of more comprehensive measures of societal wellbeing.

Kinematically Decoupled Cores in Dwarf (Elliptical) Galaxies

NARCIS (Netherlands)

Toloba, E.; Peletier, R. F.; Guhathakurta, P.; van de Ven, G.; Boissier, S.; Boselli, A.; Brok, M. d.; Falcón-Barroso, J.; Hensler, G.; Janz, J.; Laurikainen, E.; Lisker, T.; Paudel, S.; Ryś, A.; Salo, H.

An overview is given of what we know about the frequency of kinematically decoupled cores in dwarf elliptical galaxies. New observations show that kinematically decoupled cores happen just as often in dwarf elliptical as in ordinary early-type galaxies. This has important consequences for the

Solution conformation and dynamics of a tetrasaccharide related to the LewisX antigen deduced by NMR relaxation measurements

International Nuclear Information System (INIS)

Poveda, Ana; Asensio, Juan Luis; Martin-Pastor, Manuel; Jimenez-Barbero, Jesus

1997-01-01

1 H-NMR cross-relaxation rates and nonselective longitudinal relaxation times have been obtained at two magnetic fields (7.0 and 11.8 T) and at a variety of temperatures for the branched tetrasaccharide methyl 3-O-α-N-acetyl-galactosaminyl-β-galactopyranosyl-(1 → 4)[3-O-α-fucosyl] -glucopyranoside (1), an inhibitor of astrocyte growth. In addition, 13 C-NMR relaxation data have also been recorded at both fields. The 1 H-NMR relaxation data have been interpreted using different motional models to obtain proton-proton correlation times. The results indicate that the GalNAc and Fuc rings display more extensive local motion than the two inner Glc and Gal moieties, since those present significantly shorter local correlation times. The 13 C-NMR relaxation parameters have been interpreted in terms of the Lipari-Szabo model-free approach. Thus, order parameters and internal motion correlation times have been deduced. As obtained for the 1 H-NMR relaxation data, the two outer residues possess smaller order parameters than the two inner rings. Internal correlation times are in the order of 100 ps. The hydroxymethyl groups have also different behaviour,with the exocyclic carbon on the glucopyranoside unit showing the highestS 2 . Molecular dynamics simulations using a solvated system have also been performed and internal motion correlation functions have been deduced from these calculations. Order parameters and interproton distances have been compared to those inferred from the NMR measurements. The obtained results are in fair agreement with the experimental data

A programmable motion phantom for quality assurance of motion management in radiotherapy

International Nuclear Information System (INIS)

Dunn, L.; Franich, R.D.; Kron, T.; Taylor, M.L.; Johnston, P.N.; McDermott, L.N.; Callahan, J.

2012-01-01

A commercially available motion phantom (QUASAR, Modus Medical) was modified for programmable motion control with the aim of reproducing patient respiratory motion in one dimension in both the anterior–posterior and superior–inferior directions, as well as, providing controllable breath-hold and sinusoidal patterns for the testing of radiotherapy gating systems. In order to simulate realistic patient motion, the DC motor was replaced by a stepper motor. A separate 'chest-wall' motion platform was also designed to accommodate a variety of surrogate marker systems. The platform employs a second stepper motor that allows for the decoupling of the chest-wall and insert motion. The platform's accuracy was tested by replicating patient traces recorded with the Varian real-time position management (RPM) system and comparing the motion platform's recorded motion trace with the original patient data. Six lung cancer patient traces recorded with the RPM system were uploaded to the motion platform's in-house control software and subsequently replicated through the phantom motion platform. The phantom's motion profile was recorded with the RPM system and compared to the original patient data. Sinusoidal and breath-hold patterns were simulated with the motion platform and recorded with the RPM system to verify the systems potential for routine quality assurance of commercial radiotherapy gating systems. There was good correlation between replicated and actual patient data (P 0.003). Mean differences between the location of maxima in replicated and patient data-sets for six patients amounted to 0.034 cm with the corresponding minima mean equal to 0.010 cm. The upgraded motion phantom was found to replicate patient motion accurately as well as provide useful test patterns to aid in the quality assurance of motion management methods and technologies.

1H NMR visibility of mammalian glycogen in solution

International Nuclear Information System (INIS)

Zang, L.H.; Rothman, D.L.; Shulman, R.G.

1990-01-01

High-resolution 1 H NMR spectra of rabbit liver glycogen in 2 H 2 O were obtained at 500 MHz, and several resonances were assigned by comparison with the chemical shifts of α-linked diglucose molecules. The NMR relaxation times T 1 and T 2 of glycogen in 2 H 2 O were determined to be 1.1 and 0.029 s, respectively. The measured natural linewidth of the carbon-1 proton is in excellent agreement with that calculated from T 2 . The visibility measurements made by digesting glycogen and comparing glucose and glycogen signal intensities demonstrate that in spite of the very high molecular weight, all of the proton nuclei in glycogen contribute to the NMR spectrum. The result is not unexpected, since 100% NMR visibility was previously observed from the carbon nuclei of glycogen, due to the rapid intramolecular motions

Coupled vs. decoupled boundary layers in VOCALS-REx

Directory of Open Access Journals (Sweden)

C. R. Jones

2011-07-01

Full Text Available We analyze the extent of subtropical stratocumulus-capped boundary layer decoupling and its relation to other boundary-layer characteristics and forcings using aircraft observations from VOCALS-REx along a swath of the subtropical southeast Pacific Ocean running west 1600 km from the coast of Northern Chile. We develop two complementary and consistent measures of decoupling. The first is based on boundary layer moisture and temperature stratification in flight profiles from near the surface to above the capping inversion, and the second is based the difference between the lifted condensation level (LCL and a mean lidar-derived cloud base measured on flight legs at 150 m altitude. Most flights took place during early-mid morning, well before the peak in insolation-induced decoupling.

We find that the boundary layer is typically shallower, drier, and well mixed near the shore, and tends to deepen, decouple, and produce more drizzle further offshore to the west. Decoupling is strongly correlated to the "mixed layer cloud thickness", defined as the difference between the capping inversion height and the LCL; other factors such as wind speed, cloud droplet concentration, and inversion thermodynamic jumps have little additional explanatory power. The results are broadly consistent with the deepening-warming theory of decoupling.

In the deeper boundary layers observed well offshore, there was frequently nearly 100 % boundary-layer cloud cover despite pronounced decoupling. The cloud cover was more strongly correlated to a κ parameter related to the inversion jumps of humidity and temperature, though the exact functional relation is slightly different than found in prior large-eddy simulation studies.

First measurement of the decoupling parameter for the K = 1 band of {sup 156}Gd

Energy Technology Data Exchange (ETDEWEB)

Beck, Tobias; Beller, Jacob; Gayer, Udo; Pietralla, Norbert; Ries, Philipp; Ries, Christopher; Werner, Volker; Zweidinger, Markus [IKP, TU Darmstadt (Germany); Derya, Vera [IKP, Universitaet zu Koeln (Germany); Isaak, Johann; Loeher, Bastian [EMMI, GSI, Darmstadt (Germany); FIAS, Frankfurt (Germany); Scheck, Marcus [IKP, TU Darmstadt (Germany); School of Engineering, UWS Paisley (United Kingdom); SUPA, Glasgow (United Kingdom); Tornow, Werner; Weller, Henry R. [Duke University, Durham (United States)

2016-07-01

In a deformed nucleus the nuclear states are combinations of an intrinsic motion and a rotational motion of the core. In this scenario the Coriolis force changes the projection of the angular momentum on the symmetry axis and admixes different K values. The effects of the Coriolis interactions have been observed experimentally for K = 1/2 bands. The recent observation of the first excited rotational state of the isovector low-lying J{sup π}{sub K} = 1{sup +}{sub 1} scissors mode in a (γ,γ{sup '}) experiment inaugurates a case to study the Coriolis decoupling for K = 1 bands. In the talk, the theoretical description provided by Bohr and Mottelson is presented, and their adaption to the particular case is explained alongside the ongoing analysis and open questions.

Solution conformation and dynamics of a tetrasaccharide related to the Lewis{sup X} antigen deduced by NMR relaxation measurements

Energy Technology Data Exchange (ETDEWEB)

Poveda, Ana [Universidad Autonoma de Madrid, Servicio Interdepartamental de Investigacion (Spain); Asensio, Juan Luis; Martin-Pastor, Manuel; Jimenez-Barbero, Jesus [Instituto de Quimica Organica, CSIC, Grupo de Carbohidratos (Spain)

1997-07-15

{sup 1}H-NMR cross-relaxation rates and nonselective longitudinal relaxation times have been obtained at two magnetic fields (7.0 and 11.8 T) and at a variety of temperatures for the branched tetrasaccharide methyl 3-O-{alpha}-N-acetyl-galactosaminyl-{beta}-galactopyranosyl-(1{sup {yields}}4)[3-O-{alpha}-fucosyl] -glucopyranoside (1), an inhibitor of astrocyte growth. In addition, {sup 13}C-NMR relaxation data have also been recorded at both fields. The {sup 1}H-NMR relaxation data have been interpreted using different motional models to obtain proton-proton correlation times. The results indicate that the GalNAc and Fuc rings display more extensive local motion than the two inner Glc and Gal moieties, since those present significantly shorter local correlation times. The{sup 13}C-NMR relaxation parameters have been interpreted in terms of the Lipari-Szabo model-free approach. Thus, order parameters and internal motion correlation times have been deduced. As obtained for the{sup 1}H-NMR relaxation data, the two outer residues possess smaller order parameters than the two inner rings. Internal correlation times are in the order of 100 ps. The hydroxymethyl groups have also different behaviour,with the exocyclic carbon on the glucopyranoside unit showing the highestS{sup 2}. Molecular dynamics simulations using a solvated system have also been performed and internal motion correlation functions have been deduced from these calculations. Order parameters and interproton distances have been compared to those inferred from the NMR measurements. The obtained results are in fair agreement with the experimental data.

Microscopic insights into the NMR relaxation based protein conformational entropy meter

Science.gov (United States)

Kasinath, Vignesh; Sharp, Kim A.; Wand, A. Joshua

2013-01-01

Conformational entropy is a potentially important thermodynamic parameter contributing to protein function. Quantitative measures of conformational entropy are necessary for an understanding of its role but have been difficult to obtain. An empirical method that utilizes changes in conformational dynamics as a proxy for changes in conformational entropy has recently been introduced. Here we probe the microscopic origins of the link between conformational dynamics and conformational entropy using molecular dynamics simulations. Simulation of seven pro! teins gave an excellent correlation with measures of side-chain motion derived from NMR relaxation. The simulations show that the motion of methyl-bearing side-chains are sufficiently coupled to that of other side chains to serve as excellent reporters of the overall side-chain conformational entropy. These results tend to validate the use of experimentally accessible measures of methyl motion - the NMR-derived generalized order parameters - as a proxy from which to derive changes in protein conformational entropy. PMID:24007504

Broad line NMR study of modified polypropylene fibres

International Nuclear Information System (INIS)

Olcak, D.; Sevcovic, L.; Mucha, L.

1999-01-01

Study of drawn fibres prepared from an isostatic polypropylene modified by an ethylene aminoalkylacrylate copolymer has been done using the broad line of 1 H NMR. NMR spectra were measured on the set of fibres prepared with a draw ratio λ from 1 to 5.5 at two temperatures, one of them corresponding to the onset of segmental motion and the other one is the minddle of the temperature interval as determined by decrease of the second moment M 2 . Decomposition of the spectra into elementary components related to the amorphous, intermediate and crystalline regions of partially crystalline polymers has been made. The drawing of the fibres was found to enhance the chain mobility in the amorphous region and to restrain the molecular motion in the intermediate region. Such behaviour well supports conclusions predicted in the earlier study based on the spin-lattice relaxation time T 1 and dynamic mechanical data treated using the WLF theory. (Authors)

The roles of non-retinotopic motions in visual search

Directory of Open Access Journals (Sweden)

Ryohei eNakayama

2016-06-01

Full Text Available In visual search, a moving target among stationary distracters is detected more rapidly and more efficiently than a static target among moving distracters. Here we examined how this search asymmetry depends on motion signals from three distinct coordinate system – retinal, relative, and spatiotopic (head/body-centered. Our search display consisted of a target element, distracters elements, and a fixation point tracked by observers. Each element was composed of a spatial carrier grating windowed by a Gaussian envelope, and the motions of carriers, windows, and fixation were manipulated independently and used in various combinations to decouple the respective effects of motion coordinates systems on visual search asymmetry. We found that retinal motion hardly contributes to reaction times and search slopes but that relative and spatiotopic motions contribute to them substantially. Results highlight the important roles of non-retinotopic motions for guiding observer attention in visual search.

Dynamic decoupling of secondary systems

International Nuclear Information System (INIS)

Gupta, A.K.; Tembulkar, J.M.

1984-01-01

The dynamic analysis of primary systems must often be performed decoupled from the secondary system. In doing so, one should assure that the decoupling does not significantly affect the frequencies and the response of the primary systems. The practice consists of heuristic algorithms intended to limit changes in the frequencies. The change in response is not considered. In this paper, changes in both the frequencies and the response are considered. Rational, but simple algorithms are derived to make accurate predictions. Material up to MDOF primary-SDOF secondary system is presented in this paper. MDOF-MDOF systems are treated in a companion paper. (orig.)

Structural Decoupling and Disturbance Rejection in a Distillation Column

DEFF Research Database (Denmark)

Bahar, Mehrdad; Jantzen, Jan; Commault, C.

1996-01-01

Introduction, distillation column model, input-output decoupling, disturbance rejection, concluding remarks, references.......Introduction, distillation column model, input-output decoupling, disturbance rejection, concluding remarks, references....

NMR of water in biological systems. I.-theoretical considerations

International Nuclear Information System (INIS)

Villa, M.; Borghi, L.; De Ambrosis, A.; Aldrovandi, S.

1983-01-01

A simple relationship has been thought to exist between the dynamics of water in heterogeneous (liquid-solid) systems and NMR response. This relationship is usually expressed by the Bloembergen-Purcell-Puond (BPP) equations for relaxation and the phase model. However, a requirement for the use of the BPP theory is that motions take place in an isotropic, infinite and three-dimensional space. It is shown that the mere presence of solid surfaces causes the appearance of solid-like features in the NMR response of the liquid even if its dynamics is directly affected by the surfaces. Some of these ''topological'' or ''indirect'' surface effects are of the same kind as the low-dimensionality effects. Their order of magnitude is estimated for simple geometries and by treating the liquid motion in a hydrodynamic approximation. Comparison with the experiment is carried on in a companion paper

Premoderator optimization of decoupled hydrogen moderator

International Nuclear Information System (INIS)

Harada, Masahide; Teshigawara, Makoto; Kai, Tetsuya; Sakata, Hideaki; Watanabe, Noboru; Ikeda, Yujiro

2001-03-01

An optimization study on the premoderator, the reflector material choice and a length of the linear is carried out for the design of high performance decoupled hydrogen moderator. NMTC/JAM and MCNP-4C are used for the neutronics calculation. The result indicates that, assuming premoderator dimensions and decoupling energy is controlled, the decoupled hydrogen moderator with a premoderator can provide better pulse characteristics than that without the premoderator for a Be reflector. On the selection of the reflector material, it is clearly shown that Pb and Hg reflectors give merits in using the premoderator for higher intensity and reduction of energy deposition in moderator. It is also shown that a H 2 O premoderator provides a short tail while a D 2 O premoderator provides the high peak intensity. Minimum liner length is evaluated to be 20 cm from the viewpoint of neutronics. (author)

Studies of spatial decoupling in heterogeneous LMFBR critical assemblies

International Nuclear Information System (INIS)

Brumbach, S.B.; Goin, R.W.; Carpenter, S.G.

1984-01-01

Recent measurements at the Zero Power Plutonium Reactor have studied the spatial decoupling in large, heterogeneous assemblies. These assemblies exhibited a significantly greater degree of decoupling than previous homogeneous assemblies of similar size. The flux distributions in these heterogeneous assemblies were very sensitive reactivity perturbations, and perturbed flux distributions were achieved relatively slowly. Decoupling was investigated using rod-drop, boron-oscillator and noise-coherence techniques which emphasized different times following the perturbations. Reactivity changes could be measured by analyzing the power history from a single detector using inverse kinetics methods with the assumption of an instantaneous efficiency change for the detector. For assemblies more decoupled than ZPPR-13, the instantaneous efficiency change assumption begins to be invalid

Direct flow/motion, coils, and field strength concerns in MRI

International Nuclear Information System (INIS)

Moran, P.R.

1986-01-01

Specific flow/motion bipolar phase-gradient encodings are interlaced into MR sequences for direct NMR imaging of motion quantities, velocity, acceleration, etc. This allows evaluation of the functional properties of tissue, blood flow, heart-wall velocity, vortical-eddies in vascular disease, and perfusion assessment. Attention to fundamentals and basics is important in designing successful flow/motion imaging sequences. 2 refs.; 5 figs

Efficient decoupling schemes with bounded controls based on Eulerian orthogonal arrays

International Nuclear Information System (INIS)

Wocjan, Pawel

2006-01-01

The task of decoupling, i.e., removing unwanted internal couplings of a quantum system and its couplings to an environment, plays an important role in quantum control theory. There are many efficient decoupling schemes based on combinatorial concepts such as orthogonal arrays, difference schemes, and Hadamard matrices. So far these combinatorial decoupling schemes have relied on the ability to effect sequences of instantaneous, arbitrarily strong control Hamiltonians (bang-bang controls). To overcome the shortcomings of bang-bang control, Viola and Knill proposed a method called 'Eulerian decoupling' that allows the use of bounded-strength controls for decoupling. However, their method was not directly designed to take advantage of the local structure of internal couplings and couplings to an environment that typically occur in multipartite quantum systems. In this paper we define a combinatorial structure called Eulerian orthogonal array. It merges the desirable properties of orthogonal arrays and Eulerian cycles in Cayley graphs (that are the basis of Eulerian decoupling). We show that this structure gives rise to decoupling schemes with bounded-strength control Hamiltonians that can be used to remove both internal couplings and couplings to an environment of a multipartite quantum system. Furthermore, we show how to construct Eulerian orthogonal arrays having good parameters in order to obtain efficient decoupling schemes

Development and test of decoupler for ICRF antenna in EAST

Energy Technology Data Exchange (ETDEWEB)

Chen, Gen, E-mail: chengen@ipp.ac.cn; Mao, Yuzhou; Zhao, Yanping; Yuan, Shuai; Zhang, Xinjun; Qing, Chengming

2016-06-15

Highlights: • The mechanism of decoupler for ICRF antenna is proposed. • Three candidate assembly positions for the decouper can be used. • The performance relies on the ohmic dissipation and the assembly position of decoupler. - Abstract: Ion Cyclotron Range of Frequency (ICRF) heating has been adopted in EAST tokamak as one of main auxiliary heating methods. The ICRF antenna usually consists of multiple launching elements because of limited port and space of tokamak device. Mutual coupling between straps has been observed in previous EAST ICRF current drive experiments. Due to adverse effects of such mutual coupling, many issues induced by cross power cannot be ignored, such as power imbalance in feed lines, high voltage standing wave ratio (VSWR), and etc. To restrain such mutual coupling, A device named decoupler was developed and tested in EAST ICRF system. According to the admittance matrix of load, three assembly positions (oscillation position, optimum position, and smooth position) along transmission line for the decoupler were taken into account and tested. The test results showed that ohmic dissipation in decoupler could not be neglected, which partly influenced the decoupling performance. The oscillation position and optimum position could restrain such adverse effects of ohmic dissipation and showed good decoupling performance. However, they cannot ensure the steady operation during H-mod due to the load variation. Finally, the smooth position has been adopted for EAST I port antenna because of steady decoupling performance comprised with engineering error and load resilience, which sincerely enhance the capability of system operation.

Decoupling Responsible Management Education

DEFF Research Database (Denmark)

Rasche, Andreas; Gilbert, Dirk Ulrich

Business schools increasingly aim to embed corporate responsibility, sustainability, and ethics into their curricular and extracurricular activities. This paper examines under what conditions business schools may decouple the structural effects of their engagement in responsible management educat...

Direct 13C-detected NMR experiments for mapping and characterization of hydrogen bonds in RNA

International Nuclear Information System (INIS)

Fürtig, Boris; Schnieders, Robbin; Richter, Christian; Zetzsche, Heidi; Keyhani, Sara; Helmling, Christina; Kovacs, Helena; Schwalbe, Harald

2016-01-01

In RNA secondary structure determination, it is essential to determine whether a nucleotide is base-paired and not. Base-pairing of nucleotides is mediated by hydrogen bonds. The NMR characterization of hydrogen bonds relies on experiments correlating the NMR resonances of exchangeable protons and can be best performed for structured parts of the RNA, where labile hydrogen atoms are protected from solvent exchange. Functionally important regions in RNA, however, frequently reveal increased dynamic disorder which often leads to NMR signals of exchangeable protons that are broadened beyond 1 H detection. Here, we develop 13 C direct detected experiments to observe all nucleotides in RNA irrespective of whether they are involved in hydrogen bonds or not. Exploiting the self-decoupling of scalar couplings due to the exchange process, the hydrogen bonding behavior of the hydrogen bond donor of each individual nucleotide can be determined. Furthermore, the adaption of HNN-COSY experiments for 13 C direct detection allows correlations of donor–acceptor pairs and the localization of hydrogen-bond acceptor nucleotides. The proposed 13 C direct detected experiments therefore provide information about molecular sites not amenable by conventional proton-detected methods. Such information makes the RNA secondary structure determination by NMR more accurate and helps to validate secondary structure predictions based on bioinformatics.

Investigation of zeolites by solid state quadrapole NMR

International Nuclear Information System (INIS)

Janssen, R.

1990-01-01

The subject of this thesis is the NMR investigation of zeolites. The nature and properties of zeolites are discussed. Some of the basic priniples of NMR techniques on quadrupole nuclei are presented. A special technique, namely a two-dimensional nutation experiment is discussed in detail. The theory of the nutation experiment for quadrupole spin species with spin quantum number 3/2 as well as 5/2 is presented. For both spin spcies the theoretical spectra are compared with experimental results. It is also shown that the nutation expeirment can be performed with several pulse schemes. It is shown how phase-sensitive pure-absorption nutation spectra can be obtained and an NMR-probe is presented that is capable of performing NMR experiments at high (up to 500 degree C) temperatures. The two-dimensional nutation NMR technique has been applied to sodium cations in zeolite NaA. For this purpose a numbre of zeolite samples were prepared that contained different amounts of water. With the aid of nutation NMR the hydration of the zeolite can be studied and conclusions can be drawn about the symmetry of the surrounding of the sodium cations. With the aid of an extension of the nutation NMR experiment: Rotary Echo Nutation NMR, it is shown that in zeolite NaA, in various stages of hydration, the sodium cations or water molecules are mobile. Proof is given by means of high-temperature 23 Na-NMR that dehydrates zeolite NaA undergoes a phase transition at ca. 120 degree C. In a high-temperature NMR investigation of zeolite ZSM-5 it is shown that the sodium ions start to execute motions when the temperature is increased. (author). 198 refs.; 72 figs.; 6 tabs

Shear Wave Generation by Decoupled and Partially Coupled Explosions

National Research Council Canada - National Science Library

Stevens, Jeffry L; Xu, Heming; Baker, G. E

2008-01-01

The objective of this project is to investigate the sources of shear wave generation by decoupled and partially coupled explosions, and the differences in shear wave generation between tamped and decoupled explosions...

Molecular structure and motion in zero field magnetic resonance

International Nuclear Information System (INIS)

Jarvie, T.P.

1989-10-01

Zero field magnetic resonance is well suited for the determination of molecular structure and the study of motion in disordered materials. Experiments performed in zero applied magnetic field avoid the anisotropic broadening in high field nuclear magnetic resonance (NMR) experiments. As a result, molecular structure and subtle effects of motion are more readily observed

Contact replacement for NMR resonance assignment.

Science.gov (United States)

Xiong, Fei; Pandurangan, Gopal; Bailey-Kellogg, Chris

2008-07-01

Complementing its traditional role in structural studies of proteins, nuclear magnetic resonance (NMR) spectroscopy is playing an increasingly important role in functional studies. NMR dynamics experiments characterize motions involved in target recognition, ligand binding, etc., while NMR chemical shift perturbation experiments identify and localize protein-protein and protein-ligand interactions. The key bottleneck in these studies is to determine the backbone resonance assignment, which allows spectral peaks to be mapped to specific atoms. This article develops a novel approach to address that bottleneck, exploiting an available X-ray structure or homology model to assign the entire backbone from a set of relatively fast and cheap NMR experiments. We formulate contact replacement for resonance assignment as the problem of computing correspondences between a contact graph representing the structure and an NMR graph representing the data; the NMR graph is a significantly corrupted, ambiguous version of the contact graph. We first show that by combining connectivity and amino acid type information, and exploiting the random structure of the noise, one can provably determine unique correspondences in polynomial time with high probability, even in the presence of significant noise (a constant number of noisy edges per vertex). We then detail an efficient randomized algorithm and show that, over a variety of experimental and synthetic datasets, it is robust to typical levels of structural variation (1-2 AA), noise (250-600%) and missings (10-40%). Our algorithm achieves very good overall assignment accuracy, above 80% in alpha-helices, 70% in beta-sheets and 60% in loop regions. Our contact replacement algorithm is implemented in platform-independent Python code. The software can be freely obtained for academic use by request from the authors.

{sup 2}H NMR study of phase transition and hydrogen dynamics in hydrogen bonded organic antiferroelectric 55DMBP-H{sub 2}ca

Energy Technology Data Exchange (ETDEWEB)

Asaji, Tetsuo, E-mail: asaji@chs.nihon-u.ac.jp; Hara, Masamichi; Fujimori, Hiroki [Nihon University, Department of Chemistry, College of Humanities and Sciences (Japan); Hagiwara, Shoko [Nihon University, Department of Chemistry, Graduate School of Integrated Basic Sciences (Japan)

2016-12-15

Hydrogen dynamics in one-dimensional hydrogen bonded organic antiferroelectric, co-crystal of 5,5’-dimethyl-2,2’-bipyridine (55DMBP) and chloranilic acid (H{sub 2}ca), was investigated by use of {sup 2}H high resolution solid-state NMR. The two types of hydrogen bonds O-H …N and N{sup +}-H …O{sup −} in the antiferroelectric phase were clearly observed as the splitting of the side band of the {sup 2}H MAS NMR spectra of the acid-proton deuterated compound 55DMBP-D {sub 2}ca. The temperature dependence of the spin-lattice relaxation time was measured of the N{sup +}-H and O-H deuterons, respectively. It was suggested that the motion of the O-H deuteron is already in the antiferroelectric phase in the fast-motion regime in the NMR time scale, while that of the N{sup +}-H deuteron is a slow motion. In the high-temperature paraelectric phase, the both deuterons become equivalent and the fast motion of the deuterons in the NMR time scale is taking place with the activation energy of 7.9 kJ mol{sup −1}.

Optimal Temporal Decoupling in Task Scheduling with Preferences

NARCIS (Netherlands)

Endhoven, L.; Klos, T.B.; Witteveen, C.

2011-01-01

Multi-agent planning and scheduling concerns finding a joint plan to achieve some set of common goals with several independent agents each aiming to find a plan or schedule for their part of the goals. To avoid conflicts in these individual plans or schedules decoupling is used. Such a decoupling

Superior MR images with electronically tuned and decoupled surface coils

International Nuclear Information System (INIS)

Ingwersen, H.; Freisen, L.; Friedrich, A.; Kess, H.; Krause, N.; Meissner, R.; Popp, W.

1987-01-01

In order to gain free positioning of surface coils in linearly polarized transmitting coils, it is absolutely necessary to electronically decouple both coils. For circularly polarized transmitting coils, decoupling is necessary in any case. In addition to the decoupling circuit automatic electronic tuning of the surface coils is used to gain the bast ratio of signal to noise. This combination of electronically decoupling and tuning of the surface coils yields intrinsic patient safety concerning local power deposition as well as free positioning and easy handling at the same time. Block diagrams, circuit schemes, and MR images obtained with several different surface coils are shown

DECOUPLER DESIGN FOR AN INTERACTING TANKS SYSTEM

Directory of Open Access Journals (Sweden)

Duraid F. Ahmed

2013-05-01

Full Text Available The mathematical model forthe two interacting tanks system was derived and the dynamic behavior of thissystem was studied by introducing a step change in inlet flow rate. In thispaper, the analysis of the interaction loops between the controlled variable(liquid level and manipulated variable (inlet flow rate was carried out usingthe relative gain array. Also decoupling technique is applied to eliminate theeffect this interaction by design suitable decouplers for the system. Theresults show that the gain of each loop is cut in half when the opposite loopis closed and the gain of other loop changes sign when the opposite loop isclosed. The decoupling method show that the liquid level of tank one isconstant when the second inlet flow changes and to keep the liquid level oftank two constant the first inlet flow must be changed.

Decoupled Scheme for Time-Dependent Natural Convection Problem II: Time Semidiscreteness

Directory of Open Access Journals (Sweden)

Tong Zhang

2014-01-01

stability and the corresponding optimal error estimates are presented. Furthermore, a decoupled numerical scheme is proposed by decoupling the nonlinear terms via temporal extrapolation; optimal error estimates are established. Finally, some numerical results are provided to verify the performances of the developed algorithms. Compared with the coupled numerical scheme, the decoupled algorithm not only keeps good accuracy but also saves a lot of computational cost. Both theoretical analysis and numerical experiments show the efficiency and effectiveness of the decoupled method for time-dependent natural convection problem.

Solid-state {sup 2}H NMR investigations in guest-host systems and plastic crystals

Energy Technology Data Exchange (ETDEWEB)

Garibay, J.A.V.

2004-07-01

Variable temperature {sup 2}H NMR investigations have been carried out to study the molecular behavior of perdeuterated benzene and pyridine in the inclusion compound with tris-(1,2-dioxyphenyl)-cyclotriphosphazene. Here, a comprehensive variable temperature {sup 2}H NMR study is presented comprising line shape studies and relaxation experiments. The experimental data clearly indicate the presence of highly mobile guest species. Sample cooling gives rise to characteristic line shape effects that can be attributed to a slow-down of the rotational motion. Additional {sup 2}H NMR measurements were performed on the plastic crystal 1,4-diazabicyclo[2,2,2]octane where highly mobile species were observed. A quantitative analysis of the experimental data is achieved by appropriate computer simulations taking into account various molecular motions for each studied system. The analysis of these theoretical data give rise to the kinetic parameters that are in the order of related systems. (orig.)

Direct {sup 13}C-detected NMR experiments for mapping and characterization of hydrogen bonds in RNA

Energy Technology Data Exchange (ETDEWEB)

Fürtig, Boris, E-mail: fuertig@nmr.uni-frankfurt.de; Schnieders, Robbin; Richter, Christian; Zetzsche, Heidi; Keyhani, Sara; Helmling, Christina [Johann Wolfgang Goethe Universität Frankfurt, Center for Biomolecular Magnetic Resonance (BMRZ), Institute of Organic Chemistry and Chemical Biology (Germany); Kovacs, Helena [Bruker BioSpin (Switzerland); Schwalbe, Harald, E-mail: schwalbe@nmr.uni-frankfurt.de [Johann Wolfgang Goethe Universität Frankfurt, Center for Biomolecular Magnetic Resonance (BMRZ), Institute of Organic Chemistry and Chemical Biology (Germany)

2016-03-15

In RNA secondary structure determination, it is essential to determine whether a nucleotide is base-paired and not. Base-pairing of nucleotides is mediated by hydrogen bonds. The NMR characterization of hydrogen bonds relies on experiments correlating the NMR resonances of exchangeable protons and can be best performed for structured parts of the RNA, where labile hydrogen atoms are protected from solvent exchange. Functionally important regions in RNA, however, frequently reveal increased dynamic disorder which often leads to NMR signals of exchangeable protons that are broadened beyond {sup 1}H detection. Here, we develop {sup 13}C direct detected experiments to observe all nucleotides in RNA irrespective of whether they are involved in hydrogen bonds or not. Exploiting the self-decoupling of scalar couplings due to the exchange process, the hydrogen bonding behavior of the hydrogen bond donor of each individual nucleotide can be determined. Furthermore, the adaption of HNN-COSY experiments for {sup 13}C direct detection allows correlations of donor–acceptor pairs and the localization of hydrogen-bond acceptor nucleotides. The proposed {sup 13}C direct detected experiments therefore provide information about molecular sites not amenable by conventional proton-detected methods. Such information makes the RNA secondary structure determination by NMR more accurate and helps to validate secondary structure predictions based on bioinformatics.

SIMPSON: A general simulation program for solid-state NMR spectroscopy

Science.gov (United States)

Bak, Mads; Rasmussen, Jimmy T.; Nielsen, Niels Chr.

2011-12-01

A computer program for fast and accurate numerical simulation of solid-state NMR experiments is described. The program is designed to emulate a NMR spectrometer by letting the user specify high-level NMR concepts such as spin systems, nuclear spin interactions, RF irradiation, free precession, phase cycling, coherence-order filtering, and implicit/explicit acquisition. These elements are implemented using the Tel scripting language to ensure a minimum of programming overhead and direct interpretation without the need for compilation, while maintaining the flexibility of a full-featured programming language. Basicly, there are no intrinsic limitations to the number of spins, types of interactions, sample conditions (static or spinning, powders, uniaxially oriented molecules, single crystals, or solutions), and the complexity or number of spectral dimensions for the pulse sequence. The applicability ranges from simple ID experiments to advanced multiple-pulse and multiple-dimensional experiments, series of simulations, parameter scans, complex data manipulation/visualization, and iterative fitting of simulated to experimental spectra. A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language. Modification and maintenance of the program are facilitated by releasing the program as open source software (General Public License) currently at http://nmr.imsb.au.dk. The general features of the program are demonstrated by numerical simulations of various aspects for REDOR, rotational resonance, DRAMA, DRAWS, HORROR, C7, TEDOR, POST-C7, CW decoupling, TPPM, F-SLG, SLF, SEMA-CP, PISEMA, RFDR, QCPMG-MAS, and MQ-MAS experiments.

Ion motion and conductivity in rubidium and cesium hexafluorotitanates

International Nuclear Information System (INIS)

Moskvich, Yu.N.; Cherkasov, B.I.; Sukhovskij, A.A.; Davidovich, R.L.; AN SSSR, Vladivostok. Inst. Khimii)

1988-01-01

Relaxation times for 19 F nuclei and electric conductivity in Rb 2 TiF 6 and Cs 2 TiF 6 polycrystals are measured. The parameters of reoriented anion motion and diffusion cation motion are determined according to the NMR data. The effect of phase transition to the cubic phase on the parameters of these motions are studied. High conductivity reaching values σ∼10 -2 -10 -3 Ohm -1 xm -1 is detected at high temperatures. The electric conductivity observed is shown to be caused by the diffusion motion of Rb + and Cs + cations

Decoupling of Solid 4He Layers under the Superfluid Overlayer

Science.gov (United States)

Ishibashi, Kenji; Hiraide, Jo; Taniguchi, Junko; Suzuki, Masaru

2018-03-01

It has been reported that in a large oscillation amplitude, the mass decoupling of multilayer 4He films adsorbed on graphite results from the depinning of the second solid atomic layer. This decoupling suddenly vanishes below a certain low temperature TD due to the cancellation of mass decoupling by the superfluid counterflow of the the overylayer. We studied the relaxation of the depinned state at various temperatures, after reduction of oscillation amplitude below TD . It was found that above the superfluid transition temperature the mass decoupling revives with a relaxation time of several 100 s. It strongly supports that the depinned state of the second solid atomic layer remains underneath the superfluid overlayer.

Some nitrogen-14 NMR studies in solids

International Nuclear Information System (INIS)

Pratum, T.K.

1983-11-01

The first order quadrupolar perturbation of the 14 N NMR spectrum yields information regarding the static and dynamic properties of the surrounding electronic environment. Signal to noise problems caused by long 14 N longitudinal relaxation times (T 1 ) and small equilibrium polarizations are reduced by rotating frame cross polarization (CP) experiments between 14 N and 1 H. Using quadrupolar echo and CP techniques, the 14 N quadrupolar coupling constants (e 2 qQ/h) and asymmetry parameters (eta) have been obtained for a variety of tetraalkylammonium compounds by observation of their quadrupolar powder patterns at various temperatures. For choline chloride and iodide the 14 N NMR powder patterns exhibit the effects of anisotropic molecular motion, while choline bromide spectra show no such effects

An improved ultrafast 2D NMR experiment: Towards atom-resolved real-time studies of protein kinetics at multi-Hz rates

International Nuclear Information System (INIS)

Gal, Maayan; Kern, Thomas; Schanda, Paul; Frydman, Lucio; Brutscher, Bernhard

2009-01-01

Multidimensional NMR spectroscopy is a well-established technique for the characterization of structure and fast-time-scale dynamics of highly populated ground states of biological macromolecules. The investigation of short-lived excited states that are important for molecular folding, misfolding and function, however, remains a challenge for modern biomolecular NMR techniques. Off-equilibrium real-time kinetic NMR methods allow direct observation of conformational or chemical changes by following peak positions and intensities in a series of spectra recorded during a kinetic event. Because standard multidimensional NMR methods required to yield sufficient atom-resolution are intrinsically time-consuming, many interesting phenomena are excluded from real-time NMR analysis. Recently, spatially encoded ultrafast 2D NMR techniques have been proposed that allow one to acquire a 2D NMR experiment within a single transient. In addition, when combined with the SOFAST technique, such ultrafast experiments can be repeated at high rates. One of the problems detected for such ultrafast protein NMR experiments is related to the heteronuclear decoupling during detection with interferences between the pulses and the oscillatory magnetic field gradients arising in this scheme. Here we present a method for improved ultrafast data acquisition yielding higher signal to noise and sharper lines in single-scan 2D NMR spectra. In combination with a fast-mixing device, the recording of 1 H- 15 N correlation spectra with repetition rates of up to a few Hertz becomes feasible, enabling real-time studies of protein kinetics occurring on time scales down to a few seconds

Slow molecular dynamics in the β relaxation of semicrystalline polymers studied by pure exchange 13C solid state NMR

International Nuclear Information System (INIS)

Azevedo, Eduardo R. de; Becker-Guedes, Fabio; Bonagamba, Tito J.; Schmidt-Rohr, Klaus; Iowa State University, Ames, IA

2001-01-01

The dynamics in the amorphous regions of semicrystalline polymers exert important influences on mechanical properties, but have been notoriously difficult to characterize. Two new solid-state NMR techniques, PUREX (pure exchange) and CODEX (center band-only detection of exchange) NMR, make it possible to analyze the molecular motions near the glass transition in the amorphous regions of semicrystalline polymers. This is achieved by selectively suppressing the otherwise dominant signals of the static segments in the crystallites. We have applied both NMR techniques to study the slow motions near the glass transition in semicrystalline polymers (β relaxation) and in fully amorphous samples for reference. The studied polymers were isotactic poly(1-butene) (iPB1) (form I), syndiotactic and atactic polypropylenes (sPP, and aPP, respectively), as well as polyisobutylene (PIB). We have analyzed the geometry and time scale of the slow molecular motion for all samples and determined the apparent activation energies. (author)

Adaptive decoupled power control method for inverter connected DG

DEFF Research Database (Denmark)

Sun, Xiaofeng; Tian, Yanjun; Chen, Zhe

2014-01-01

an adaptive droop control method based on online evaluation of power decouple matrix for inverter connected distributed generations in distribution system. Traditional decoupled power control is simply based on line impedance parameter, but the load characteristics also cause the power coupling, and alter...

Are CAP Decoupling Policies Really Production Neutral?

OpenAIRE

Katranidis, Stelios D.; Kotakou, Christina A.

2008-01-01

This paper examines the effects of decoupling policies on Greek cotton production. We estimate a system of cotton supply and input derived demand functions under the hypothesis that producers face uncertainty about prices. Using our estimation results we simulate the effects on cotton production under four alternative policy scenarios: the ‘Old’ CAP regime (i.e. the policy practiced until 2005), the Mid Term Review regime, a fully decoupled policy regime and a free trade-no policy scenario. O...

Effects of decoupling of carbon dioxide emission by Chinese nonferrous metals industry

International Nuclear Information System (INIS)

Ren Shenggang; Hu Zhen

2012-01-01

We adopted the refined Laspeyres index approach to explore the impacts of industry scale, energy mix, energy intensity and utility mix on the total carbon dioxide emissions from the Chinese nonferrous metals industry for the period 1996–2008. In addition, we calculated the trend of decoupling effects in nonferrous metals industry in China by presenting a theoretical framework for decoupling. As the results suggest, Chinese nonferrous metals industry has gone through four decoupling stages: strong negative decoupling stage (1996–1998), weak decoupling stage (1999–2000), expensive negative decoupling stage (2001–2003) and weak decoupling stage (2004–2008). We have analyzed the reasons for each phase. Generally speaking, the rapid growth of the industry is the most important factor responsible for the increase of CO 2 emissions, and the change in energy mix was mainly due to the increased proportion of electric energy consumption that has contributed to the increase of CO 2 emissions. Reduction of energy intensity has contributed significantly to emissions decrease, and the utility mix effect has also contributed to the emission decrease to some extent. - Highlights: ► We calculate the decoupling effects of CO 2 from Chinese nonferrous metals industry. ► Results demonstrate that the industry has gone through four decoupling stages. ► The output effect is most important for the increase of CO 2 emissions. ► Reduction of energy intensity has contributed significantly to emissions decrease.

Optimal decoupling controllers revisited

Czech Academy of Sciences Publication Activity Database

Kučera, Vladimír

2013-01-01

Roč. 42, č. 1 (2013), s. 1-16 ISSN 0324-8569 R&D Projects: GA TA ČR(CZ) TE01020197 Institutional support: RVO:67985556 Keywords : linear systems * fractional representations * decoupling control lers * stabilizing control lers * optimal control lers Subject RIV: BC - Control Systems Theory

Java Programs for Using Newmark's Method and Simplified Decoupled Analysis to Model Slope Performance During Earthquakes

Science.gov (United States)

Jibson, Randall W.; Jibson, Matthew W.

2003-01-01

Landslides typically cause a large proportion of earthquake damage, and the ability to predict slope performance during earthquakes is important for many types of seismic-hazard analysis and for the design of engineered slopes. Newmark's method for modeling a landslide as a rigid-plastic block sliding on an inclined plane provides a useful method for predicting approximate landslide displacements. Newmark's method estimates the displacement of a potential landslide block as it is subjected to earthquake shaking from a specific strong-motion record (earthquake acceleration-time history). A modification of Newmark's method, decoupled analysis, allows modeling landslides that are not assumed to be rigid blocks. This open-file report is available on CD-ROM and contains Java programs intended to facilitate performing both rigorous and simplified Newmark sliding-block analysis and a simplified model of decoupled analysis. For rigorous analysis, 2160 strong-motion records from 29 earthquakes are included along with a search interface for selecting records based on a wide variety of record properties. Utilities are available that allow users to add their own records to the program and use them for conducting Newmark analyses. Also included is a document containing detailed information about how to use Newmark's method to model dynamic slope performance. This program will run on any platform that supports the Java Runtime Environment (JRE) version 1.3, including Windows, Mac OSX, Linux, Solaris, etc. A minimum of 64 MB of available RAM is needed, and the fully installed program requires 400 MB of disk space.

Some nitrogen-14 NMR studies in solids

Energy Technology Data Exchange (ETDEWEB)

Pratum, T.K.

1983-11-01

The first order quadrupolar perturbation of the /sup 14/N NMR spectrum yields information regarding the static and dynamic properties of the surrounding electronic environment. Signal to noise problems caused by long /sup 14/N longitudinal relaxation times (T/sub 1/) and small equilibrium polarizations are reduced by rotating frame cross polarization (CP) experiments between /sup 14/N and /sup 1/H. Using quadrupolar echo and CP techniques, the /sup 14/N quadrupolar coupling constants (e/sup 2/qQ/h) and asymmetry parameters (eta) have been obtained for a variety of tetraalkylammonium compounds by observation of their quadrupolar powder patterns at various temperatures. For choline chloride and iodide the /sup 14/N NMR powder patterns exhibit the effects of anisotropic molecular motion, while choline bromide spectra show no such effects.

Limitations in determining enantiomeric excess of alcohols by 31 P-NMR of the phosphonate derivatives

International Nuclear Information System (INIS)

Laverde Junior, Antonio; Conceicao, Jelson J.A. da; Pilli, Ronaldo A.; Marsaioli, Anita J.; Miranda, Domingos S. de; Schirmer, Heiko; Meijere, Armin de

1999-01-01

The use of diastereomeric alcohol dialkyl-phosphonate derivatives to determine the enantiomeric excesses via 31 P-NMR signal ratios of anisochronous meso and threo isomers was successfully applied to secondary alcohols (Feringa's method). Expansion of the methodology to primary alcohols processing the hydroxyl groups tethered to the stereogenic centers by two or more methylene groups proved the method to be inefficient. The comparison between the coupled and decoupled spectra is important in order to identify the signals corresponding to the dialkyl-phosphonates. Nevertheless the methodology should be applied whenever the amount of the alcohol and its structure are not the limiting factors. (author)

Molecular dynamics simulations on PGLa using NMR orientational constraints

Energy Technology Data Exchange (ETDEWEB)

Sternberg, Ulrich, E-mail: ulrich.sternberg@partner.kit.edu; Witter, Raiker [Tallinn University of Technology, Technomedicum (Estonia)

2015-11-15

NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the structure and dynamics of the PGLa peptide within a membrane environment. For the simulation the recently developed molecular dynamics with orientational constraints technique (MDOC) is used. This method introduces orientation dependent pseudo-forces into the COSMOS-NMR force field. Acting during a molecular dynamics simulation these forces drive molecular rotations, re-orientations and folding in such a way that the motional time-averages of the tensorial NMR properties are consistent with the experimentally measured NMR parameters. This MDOC strategy does not depend on the initial choice of atomic coordinates, and is in principle suitable for any flexible and mobile kind of molecule; and it is of course possible to account for flexible parts of peptides or their side-chains. MDOC has been applied to the antimicrobial peptide PGLa and a related dimer model. With these simulations it was possible to reproduce most NMR parameters within the experimental error bounds. The alignment, conformation and order parameters of the membrane-bound molecule and its dimer were directly derived with MDOC from the NMR data. Furthermore, this new approach yielded for the first time the distribution of segmental orientations with respect to the membrane and the order parameter tensors of the dimer systems. It was demonstrated the deuterium splittings measured at the peptide to lipid ratio of 1/50 are consistent with a membrane spanning orientation of the peptide.

On the relationship between NMR-derived amide order parameters and protein backbone entropy changes.

Science.gov (United States)

Sharp, Kim A; O'Brien, Evan; Kasinath, Vignesh; Wand, A Joshua

2015-05-01

Molecular dynamics simulations are used to analyze the relationship between NMR-derived squared generalized order parameters of amide NH groups and backbone entropy. Amide order parameters (O(2) NH ) are largely determined by the secondary structure and average values appear unrelated to the overall flexibility of the protein. However, analysis of the more flexible subset (O(2) NH  entropy than that reported by the side chain methyl axis order parameters, O(2) axis . A calibration curve for backbone entropy vs. O(2) NH is developed, which accounts for both correlations between amide group motions of different residues, and correlations between backbone and side chain motions. This calibration curve can be used with experimental values of O(2) NH changes obtained by NMR relaxation measurements to extract backbone entropy changes, for example, upon ligand binding. In conjunction with our previous calibration for side chain entropy derived from measured O(2) axis values this provides a prescription for determination of the total protein conformational entropy changes from NMR relaxation measurements. © 2015 Wiley Periodicals, Inc.

NMR and molecular dynamics of small solutes in liquid crystals

International Nuclear Information System (INIS)

Luyten, P.R.

1984-01-01

NMR relaxation measurements, using a wide variety of modern pulse techniques, can yield valuable information about molecular motions. In this thesis the applicability of theories developed to describe spin relaxation phenomena in partially ordered media is studied for small solutes in liquid crystals. 1 H, 2 H, 13 C and 14 N relaxation measurements are interpreted by means of a model, in which fast anisotropic re-orientational motion in an orienting potential combined with contributions from cooperative fluctuations in the surrounding liquid crystal molecules, induce the observed frequency dependent relaxation behavior. (orig.)

Molecular motion and structure in plastics

International Nuclear Information System (INIS)

Doolan, K.R.; Baxter, M.

2000-01-01

Full text: When molten thermoplastics solidify, the polymeric chains form a completely amorphous structure or a mixture of crystalline and amorphous regions. Measurement of Nuclear Magnetic Resonance (NMR) relaxation times provides information about the configuration and molecular motion of polymeric chains in solid plastics. We are currently measuring the NMR relaxation times T 1 , T 2 , T 2 and T 1p as a function of temperature using a Bruker High Power pulsed NMR Spectrometer for several different classes of thermoplastics containing varying concentrations of inorganic filler materials. We present data here for T 1 , and T 2 obtained for polyethylenes, polypropylenes, polystyrenes and acrylics in the temperature range 100 K to 450 K. At temperatures below 320 K, all of the polyethylenes and polypropylenes and some of the polystyrenes and acrylics produced NMR signals after a single radio frequency (RF) pulse with rapidly and slowly decaying components corresponding to the rigid and flexible regions within the plastic. From these results we have estimated using Mathematica the amount of crystallinity within the polyethylenes and polypropylenes. For the impact modified polystyrenes and acrylics studied we have estimated the amounts of elastomeric phases present. We find that the initial rapid decay signal produced by polyethylenes and polypropylenes is Gaussian while the long tail is Lorentzian. All of the signal components from the polystyrenes and the acrylics were fitted using Lorentzian functions indicating their structures are highly amorphous. Addition of CaCO 3 filler to polypropylene resins appears to reduce the crystallinity of the material. We also present data for the activation energy of the molecular motion inducing longitudinal relaxation, from T 1 measurements

Effects of stochastic noise on dynamical decoupling procedures

Energy Technology Data Exchange (ETDEWEB)

Bernad, Jozsef Zsolt; Frydrych, Holger; Alber, Gernot [Institut fuer Angewandte Physik, Technische Universitaet Darmstadt, D-64289 Darmstadt (Germany)

2013-07-01

Dynamical decoupling is a well-established technique to protect quantum systems from unwanted influences of their environment by exercising active control. It has been used experimentally to drastically increase the lifetime of qubit states in various implementations. The efficiency of different dynamical decoupling schemes defines the lifetime. However, errors in control operations always limit this efficiency. We propose a stochastic model as a possible description of imperfect control pulses and discuss the impact of this kind of error on different decoupling schemes. In the limit of continuous control, i.e. if the number of pulses N → ∞, we derive a stochastic differential equation for the evolution of the density operator of the controlled system and its environment. In the context of this modified time evolution we discuss possibilities of protecting qubit states against environmental noise.

Introduction to geometric nonlinear control; Linearization, observability, decoupling

Energy Technology Data Exchange (ETDEWEB)

Respondek, W [Laboratoire de Mathematiques, INSA de Rouen (France)

2002-07-15

These notes are devoted to the problems of linearization, observability, and decoupling of nonlinear control systems. Together with notes of Bronislaw Jakubczyk in the same volume, they form an introduction to geometric methods in nonlinear control theory. In the first part we discuss equivalence of control systems. We consider various aspects of the problem: state-space and feedback equivalence, local and global equivalence, equivalence to linear and partially linear systems. In the second part we present the notion of observability and give a geometric rank condition for local observability and an algebraic characterization of local observability. We discuss unm observability, decompositions of non-observable systems, and properties of generic observable systems. In the third part we introduce the notion of invariant distributions and discuss disturbance decoupling and input-output decoupling. Many concepts and results are illustrated with examples. (author)

'Glocalization' versus Notions of Decoupling

DEFF Research Database (Denmark)

Jakobsen, Michael

2011-01-01

Discussing modes of political and/or economic decoupling in an era of economic globalization seems almost contradictory as the dominating keywords in the latter are increasing integration, interdependency and harmonization. For example, when looking towards the political realm it seems problemati...

3D motion analysis via energy minimization

Energy Technology Data Exchange (ETDEWEB)

Wedel, Andreas

2009-10-16

This work deals with 3D motion analysis from stereo image sequences for driver assistance systems. It consists of two parts: the estimation of motion from the image data and the segmentation of moving objects in the input images. The content can be summarized with the technical term machine visual kinesthesia, the sensation or perception and cognition of motion. In the first three chapters, the importance of motion information is discussed for driver assistance systems, for machine vision in general, and for the estimation of ego motion. The next two chapters delineate on motion perception, analyzing the apparent movement of pixels in image sequences for both a monocular and binocular camera setup. Then, the obtained motion information is used to segment moving objects in the input video. Thus, one can clearly identify the thread from analyzing the input images to describing the input images by means of stationary and moving objects. Finally, I present possibilities for future applications based on the contents of this thesis. Previous work in each case is presented in the respective chapters. Although the overarching issue of motion estimation from image sequences is related to practice, there is nothing as practical as a good theory (Kurt Lewin). Several problems in computer vision are formulated as intricate energy minimization problems. In this thesis, motion analysis in image sequences is thoroughly investigated, showing that splitting an original complex problem into simplified sub-problems yields improved accuracy, increased robustness, and a clear and accessible approach to state-of-the-art motion estimation techniques. In Chapter 4, optical flow is considered. Optical flow is commonly estimated by minimizing the combined energy, consisting of a data term and a smoothness term. These two parts are decoupled, yielding a novel and iterative approach to optical flow. The derived Refinement Optical Flow framework is a clear and straight-forward approach to

Computational characterization of 13C NMR lineshapes of carbon dioxide in structure 1 clathrate hydrates

Energy Technology Data Exchange (ETDEWEB)

Dornan, P.; Woo, T.K. [Ottawa Univ., ON (Canada). Dept. of Chemistry

2008-07-01

Nonspherical large cages in structure one clathrates impose non-uniform motion of nonspherical guest molecules and anisotropic lineshapes in nuclear magnetic resonance (NMR) spectra of the guest. This paper presented a general method for calculating the chemical shift lineshape anisotropy of guest molecules in clathrate hydrate compounds from molecular dynamics simulations for the case of weak host, guest dipolar coupling. In order to calculate the cage chemical shielding tensors and the NMR lineshape produced by each guest molecule, the study involved the use of orientational distributions from molecular dynamics simulation along with time and powder angle averaging. The total predicted lineshape anisotropy was calculated from the superposition of the lineshapes of all guests. The approach was applied to calculate the temperature dependent 13C NMR lineshape anisotropy of carbon dioxide in structure 1 clathrates. The paper presented the computational methodology and results and discussion. It was concluded that the resulting lineshapes were in good agreement with the experimental 13C NMR spectrum at each temperature. The method provided a uniform procedure to calculate the lineshapes at different temperatures and no prior assumptions about the nature of the motion of the guest in cages was required. 37 refs., 2 tabs., 3 figs.

Efficiency of Decoupled Farm Programs under Distortionary Taxation

OpenAIRE

GianCarlo Moschini; Paolo Sckokai

1994-01-01

When lump-sum taxation is not feasible, decoupled transfers to farmers (which require raising government revenue) will entail welfare loss somewhere in the economy. Assuming the government's objective is to assure a given welfare level for farmers, we show that when decoupling is possible, free trade is always superior to some tariff protection for a small country, even under Distortionary taxation. As expected, for a large country there is scope for an optimal tariff policy that improves the...

Evaluating Decoupling Process in OECD Countries: Case Study of Turkey

Science.gov (United States)

An, Nazan; Şengün Ucal, Meltem; Kurnaz, M. Levent

2017-04-01

Climate change is at the top of the present and future problems facing humanity. Climate change is now largely attributed to human activities and economic activities are the source of human activities that cause climate change by creating pressure on the environment. Providing the sustainability of resources for the future seems possible by reducing the pressure of these economic activities on the environment. Given the increasing population pressure and growth-focused economies, it is possible to say that achieving decoupling is not so easy on a global basis. It is known that there are some problems in developing countries especially in terms of accessing reliable data in transition and implementation process of decoupling. Developed countries' decoupling practices and proper calculation methods can also be a guide for developing countries. In this study, we tried to calculate the comparative decoupling index for OECD countries and Turkey in terms of data suitability, and we showed the differences between them. We tried to indicate the level of decoupling (weak, stable, strong) for each country. We think that the comparison of Turkey can be an example in terms of developing countries. Acknowledgement: This research has been supported by Bogazici University Research Fund Grant Number 12220.

NMR spectroscopy applied to the eye: Drugs and metabolic studies

Energy Technology Data Exchange (ETDEWEB)

Saether, Oddbjoern

2005-07-01

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

NMR spectroscopy applied to the eye: Drugs and metabolic studies

International Nuclear Information System (INIS)

Saether, Oddbjoern

2005-01-01

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

Decoupling mechanisms-paying for conservation

Energy Technology Data Exchange (ETDEWEB)

Cross, P.S.

1993-07-15

In 1988, the National Association of Regulatory Utility Commissioners issued a policy statement that said [open quotes]ratemaking practices should align utilities' pursuit of profit with least-cost planning.[close quotes] This policy coincided with then-current thinkingg at a number of state commissions about the much-touted goal of encouraging utilities to invest in conservation, or demand-side management (DSM) programs, rather than in generating resources to meet system load requirements. Besides utility concerns about recovering conservation program investments, regulators also notices a built-in [open quotes]disincentive[close quotes] to investment in the traditional ratemaking format: If profit is tied to sales, then utilities will always shy away from aggressively promoting conservation. Or so the thinkin went. [open quotes]Decoupling mechanisms[close quotes] were born to remove this disincentive. A number of states have implemented these mechanisms, while several others are investigating the issue. One chief drawback of the mechanisms is that if sales go down, rates go up to cover the shortfall. (Of course, rates go down if sales exceed forecasted levels.) A major problem has been that rate increases have occurred at exactly the wrong time, during economic slowdowns when utilities are struggling to retain price-sensitive customers and residential ratepayers are least likely to bear with quiet stoicism the burden placed on family budgets. Decoupling is seen by some as a step backwards in the move to competitive regulatory reforms that seek to encourage utilities to behave like free-market companies. Indeed, the newest decoupling mechanisms face serious challenge.

Novel NMR tools to study structure and dynamics of biomembranes.

Science.gov (United States)

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

2002-06-01

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

Dissipative particle dynamics of diffusion-NMR requires high Schmidt-numbers

Energy Technology Data Exchange (ETDEWEB)

Azhar, Mueed; Greiner, Andreas [Laboratory for Simulation, Department of Microsystems Engineering (IMTEK), University of Freiburg, Georges-Köhler-Allee 103, 79110 Freiburg (Germany); Korvink, Jan G., E-mail: jan.korvink@kit.edu, E-mail: david.kauzlaric@imtek.uni-freiburg.de [Laboratory for Simulation, Department of Microsystems Engineering (IMTEK), University of Freiburg, Georges-Köhler-Allee 103, 79110 Freiburg (Germany); Department of Microstructure Technology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen (Germany); Kauzlarić, David, E-mail: jan.korvink@kit.edu, E-mail: david.kauzlaric@imtek.uni-freiburg.de [Laboratory for Simulation, Department of Microsystems Engineering (IMTEK), University of Freiburg, Georges-Köhler-Allee 103, 79110 Freiburg (Germany); Freiburg Institute for Advanced Studies, University of Freiburg, Albertstr. 19, 79104 Freiburg (Germany)

2016-06-28

We present an efficient mesoscale model to simulate the diffusion measurement with nuclear magnetic resonance (NMR). On the level of mesoscopic thermal motion of fluid particles, we couple the Bloch equations with dissipative particle dynamics (DPD). Thereby we establish a physically consistent scaling relation between the diffusion constant measured for DPD-particles and the diffusion constant of a real fluid. The latter is based on a splitting into a centre-of-mass contribution represented by DPD, and an internal contribution which is not resolved in the DPD-level of description. As a consequence, simulating the centre-of-mass contribution with DPD requires high Schmidt numbers. After a verification for fundamental pulse sequences, we apply the NMR-DPD method to NMR diffusion measurements of anisotropic fluids, and of fluids restricted by walls of microfluidic channels. For the latter, the free diffusion and the localisation regime are considered.

Power-optimal force decoupling in a hybrid linear reluctance motor

NARCIS (Netherlands)

Overboom, T.T.; Smeets, J.P.C.; Jansen, J.W.; Lomonova, E.A.; Mavrudieva, D.

2015-01-01

This paper concerns the power-optimal decoupling of the propulsion and normal force created by a hybrid linear reluctance motor. The intrinsic limitations to the decoupling is addressed by the visualizing each force component with a quadric surface in the Euclidean space which is spanned by the

A Decoupling Control Algorithm for Unwinding Tension System Based on Active Disturbance Rejection Control

Directory of Open Access Journals (Sweden)

Shanhui Liu

2013-01-01

Full Text Available This paper presents a new control methodology based on active disturbance rejection control (ADRC for designing the tension decoupling controller of the unwinding system in a gravure printing machine. The dynamic coupling can be actively estimated and compensated in real time, which makes feedback control an ideal approach to designing the decoupling controller of the unwinding system. This feature is unique to ADRC. In this study, a nonlinear mathematical model is established according to the working principle of the unwinding system. A decoupling model is also constructed to determine the order and decoupling plant of the unwinding system. Based on the order and decoupling plant, an ADRC decoupling control methodology is designed to enhance the tension stability in the unwinding system. The effectiveness and capability of the proposed methodology are verified through simulation and experiments. The results show that the proposed strategy not only realises a decoupling control for the unwinding system but also has an effective antidisturbance capability and is robust.

Decoupling as a mechanism of change in mindfulness and acceptance: a literature review.

Science.gov (United States)

Levin, Michael E; Luoma, Jason B; Haeger, Jack A

2015-11-01

A growing body of research within the acceptance and mindfulness-based therapies suggests that these treatments may function in part by reducing or eliminating (i.e., decoupling) the normative relationships between internal experiences and other internal/overt behavior. Examples of decoupling effects found in this review include reduced relationships between urges to smoke and smoking behavior, between dysphoric mood and depressive cognitions, and between pain intensity and persistence in a painful task. A literature review identified 44 studies on acceptance and mindfulness that demonstrated decoupling effects. Overall, preliminary evidence for decoupling effects were found across a broad range of problem areas, including substance abuse, depression, eating disorders, overeating, chronic pain, anxiety, relationships, anger, avoidance behavior, and self-harm, with the strongest evidence currently available in the area of substance abuse. However, the review also notes a general lack of replication studies on decoupling effects and the need for more well-powered and controlled research testing specific decoupling hypotheses. © The Author(s) 2015.

Decoupling Control Design for the Module Suspension Control System in Maglev Train

Directory of Open Access Journals (Sweden)

Guang He

2015-01-01

Full Text Available An engineering oriented decoupling control method for the module suspension system is proposed to solve the coupling issues of the two levitation units of the module in magnetic levitation (maglev train. According to the format of the system transfer matrix, a modified adjoint transfer matrix based decoupler is designed. Then, a compensated controller is obtained in the light of a desired close loop system performance. Optimization between the performance index and robustness index is also carried out to determine the controller parameters. However, due to the high orders and complexity of the obtained resultant controller, model reduction method is adopted to get a simplified controller with PID structure. Considering the modeling errors of the module suspension system as the uncertainties, experiments have been performed to obtain the weighting function of the system uncertainties. By using this, the robust stability of the decoupled module suspension control system is checked. Finally, the effectiveness of the proposed decoupling design method is validated by simulations and physical experiments. The results illustrate that the presented decoupling design can result in a satisfactory decoupling and better dynamic performance, especially promoting the reliability of the suspension control system in practical engineering application.

State policy change: Revenue decoupling in the electricity market

Science.gov (United States)

McNeil, Kytson L.

The study seeks to answer the question, why are states adopting revenue decoupling in the electricity market, by investigating the relationship between policy adoption and attributes of the electricity market, the structure of the state utility commissions, and the political climate of the state. The study examines the period 1978-2008. Two econometric models, the marginal risk set model and the conditional risk set model, are estimated to predict the influence of covariates on the probability of the state adopting revenue decoupling in the electricity market. The models are both variants of the Cox proportional hazard model and use different underlying assumptions about the nature of adoption of revenue decoupling and when the states are considered to be at risk of adoption. Results suggest that market attributes, such as the source of electricity generation in the state, state energy intensity, and the distribution of non-public and public utilities, significantly influence the adoption of the policy. Also, the method of selecting commissioners and the party affiliation of elected officials in the state are important factors. The study concludes by suggestions to improve the implementation and evaluation of revenue decoupling in the electricity markets.

Optimally combining dynamical decoupling and quantum error correction.

Science.gov (United States)

Paz-Silva, Gerardo A; Lidar, D A

2013-01-01

Quantum control and fault-tolerant quantum computing (FTQC) are two of the cornerstones on which the hope of realizing a large-scale quantum computer is pinned, yet only preliminary steps have been taken towards formalizing the interplay between them. Here we explore this interplay using the powerful strategy of dynamical decoupling (DD), and show how it can be seamlessly and optimally integrated with FTQC. To this end we show how to find the optimal decoupling generator set (DGS) for various subspaces relevant to FTQC, and how to simultaneously decouple them. We focus on stabilizer codes, which represent the largest contribution to the size of the DGS, showing that the intuitive choice comprising the stabilizers and logical operators of the code is in fact optimal, i.e., minimizes a natural cost function associated with the length of DD sequences. Our work brings hybrid DD-FTQC schemes, and their potentially considerable advantages, closer to realization.

FAST AUTOMATED DECOUPLING AT RHIC

International Nuclear Information System (INIS)

BEEBE-WANG, J.J.

2005-01-01

Coupling correction is essential for the operational performance of RHIC. The independence of the transverse degrees of freedom makes diagnostics and tune control easier, and it is advantageous to operate an accelerator close to the coupling resonance to minimize nearby nonlinear sidebands. An automated coupling correction application iDQmini has been developed for RHIC routine operations. The application decouples RHIC globally by minimizing the tune separation through finding the optimal settings of two orthogonal skew quadrupole families. The program iDQmini provides options of automatic, semi-automatic and manual decoupling operations. It accesses tune information from all RHIC tune measurement systems: the PLL (phase lock loop), the high frequency Schottky system and the tune meter. It also supplies tune and skew quadrupole scans, finding the minimum tune separation, display the real time results and interface with the RHIC control system. We summarize the capabilities of the coupling correction application iDQmini, and discuss the operational protections incorporated in the program

Deep-subwavelength Decoupling for MIMO Antennas in Mobile Handsets with Singular Medium.

Science.gov (United States)

Xu, Su; Zhang, Ming; Wen, Huailin; Wang, Jun

2017-09-22

Decreasing the mutual coupling between Multi-input Multi-output (MIMO) antenna elements in a mobile handset and achieving a high data rate is a challenging topic as the 5 th -generation (5G) communication age is coming. Conventional decoupling components for MIMO antennas have to be re-designed when the geometries or frequencies of antennas have any adjustment. In this paper, we report a novel metamaterial-based decoupling strategy for MIMO antennas in mobile handsets with wide applicability. The decoupling component is made of subwavelength metal/air layers, which can be treated as singular medium over a broad frequency band. The flexible applicable property of the decoupling strategy is verified with different antennas over different frequency bands with the same metamaterial decoupling element. Finally, 1/100-wavelength 10-dB isolation is demonstrated for a 24-element MIMO antenna in mobile handsets over the frequency band from 4.55 to 4.75 GHz.

Quantifying the ice-albedo feedback through decoupling

Science.gov (United States)

Kravitz, B.; Rasch, P. J.

2017-12-01

The ice-albedo feedback involves numerous individual components, whereby warming induces sea ice melt, inducing reduced surface albedo, inducing increased surface shortwave absorption, causing further warming. Here we attempt to quantify the sea ice albedo feedback using an analogue of the "partial radiative perturbation" method, but where the governing mechanisms are directly decoupled in a climate model. As an example, we can isolate the insulating effects of sea ice on surface energy and moisture fluxes by allowing sea ice thickness to change but fixing Arctic surface albedo, or vice versa. Here we present results from such idealized simulations using the Community Earth System Model in which individual components are successively fixed, effectively decoupling the ice-albedo feedback loop. We isolate the different components of this feedback, including temperature change, sea ice extent/thickness, and air-sea exchange of heat and moisture. We explore the interactions between these different components, as well as the strengths of the total feedback in the decoupled feedback loop, to quantify contributions from individual pieces. We also quantify the non-additivity of the effects of the components as a means of investigating the dominant sources of nonlinearity in the ice-albedo feedback.

Contrasting Cloud Composition Between Coupled and Decoupled Marine Boundary Layer Clouds

Science.gov (United States)

WANG, Z.; Mora, M.; Dadashazar, H.; MacDonald, A.; Crosbie, E.; Bates, K. H.; Coggon, M. M.; Craven, J. S.; Xian, P.; Campbell, J. R.; AzadiAghdam, M.; Woods, R. K.; Jonsson, H.; Flagan, R. C.; Seinfeld, J.; Sorooshian, A.

2016-12-01

Marine stratocumulus clouds often become decoupled from the vertical layer immediately above the ocean surface. This study contrasts cloud chemical composition between coupled and decoupled marine stratocumulus clouds. Cloud water and droplet residual particle composition were measured in clouds off the California coast during three airborne experiments in July-August of separate years (E-PEACE 2011, NiCE 2013, BOAS 2015). Decoupled clouds exhibited significantly lower overall mass concentrations in both cloud water and droplet residual particles, consistent with reduced cloud droplet number concentration and sub-cloud aerosol (Dp > 100 nm) number concentration, owing to detachment from surface sources. Non-refractory sub-micrometer aerosol measurements show that coupled clouds exhibit higher sulfate mass fractions in droplet residual particles, owing to more abundant precursor emissions from the ocean and ships. Consequently, decoupled clouds exhibited higher mass fractions of organics, nitrate, and ammonium in droplet residual particles, owing to effects of long-range transport from more distant sources. Total cloud water mass concentration in coupled clouds was dominated by sodium and chloride, and their mass fractions and concentrations exceeded those in decoupled clouds. Conversely, with the exception of sea salt constituents (e.g., Cl, Na, Mg, K), cloud water mass fractions of all species examined were higher in decoupled clouds relative to coupled clouds. These results suggest that an important variable is the extent to which clouds are coupled to the surface layer when interpreting microphysical data relevant to clouds and aerosol particles.

NMR

International Nuclear Information System (INIS)

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

1984-01-01

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

Decoupling - past trends and prospects for the future[Decoupling of economic growth and environmental impacts

Energy Technology Data Exchange (ETDEWEB)

Azar, Christian; Holmberg, John; Karlsson, Sten [Chalmers Univ. of Tech., Goeteborg (SE). Physical Resource Theory] [and others

2002-05-01

There are widespread demands in society for a dematerialization or decoupling of economic growth from environmental impact. Calls are being made for eco-efficiency and/or an improvement of resource efficiency by a factor of 10. At the same time, some analysts claim there is an environmental Kuznet's curve that supposedly implies a fall in environmental pressure, as we get richer. An improvement in the environmental situation has already been observed in many cases, but there are also many areas where the situation is deteriorating. The purpose of this report is to summarize some key trends of energy and material use over time in both developing and developed countries. We have focused on Sweden, the EU, Japan and the USA as well as China, India and Brazil. The main findings in this paper can be summarized as follows: Absolute emissions of CO{sub 2} have been increasing in most countries and periods studied. Some countries have experienced periods with constant or even falling emissions, but this is the exception rather than the rule, and it has been triggered by oil crises or economic recessions. In order to stabilize atmospheric CO{sub 2} concentrations, CO{sub 2} emissions have to be decoupled much more rapidly than has been the case in the past, and it is extremely unlikely that this will happen by itself. There was some decoupling of CO{sub 2} emissions from GDP in the major economies of the world from 1970 to 1998 in the EU, Japan and the US as well as in some major developing countries such as China, although India actually increased its emissions over GDP by 1.4 per cent/yr over this period. The drop in CO{sub 2} intensity has been prompted by some decoupling of energy from GDP and CO{sub 2} from energy, the latter being a consequence of an increased use of natural gas and nuclear power. In the South, fossil CO 2 per energy tends to increase from rather low levels. With industrialization, the proportion of biomass drops and the proportion of fossil

Techniques for Ultra-high Magnetic Field Gradient NMR Diffusion Measurements

Science.gov (United States)

Sigmund, Eric E.; Mitrovic, Vesna F.; Calder, Edward S.; Will Thomas, G.; Halperin, William P.; Reyes, Arneil P.; Kuhns, Philip L.; Moulton, William G.

2001-03-01

We report on development and application of techniques for ultraslow diffusion coefficient measurements through nuclear magnetic resonance (NMR) in high magnetic field gradients. We have performed NMR experiments in a steady fringe field gradient of 175 T/m from a 23 T resistive Bitter magnet, as well as in a gradient of 42 T/m from an 8 T superconducting magnet. New techniques to provide optimum sensitivity in these experiments are described. To eliminate parasitic effects of the temporal instability of the resistive magnet, we have introduced a passive filter: a highly conductive cryogen-cooled inductive shield. We show experimental demonstration of such a shield’s effect on NMR performed in the Bitter magnet. For enhanced efficiency, we have employed “frequency jumping” in our spectrometer system. Application of these methods has made possible measurements of diffusion coefficients as low as 10-10 cm^2/s, probing motion on a 250 nm length scale.

A closer look at non-decoupling D-Terms

CERN Document Server

Staub, Florian

2016-01-01

Non-Decoupling D-Terms are an attractive possibility to enhance the tree-level mass of the standard model like Higgs boson in supersymmetric models. We discuss here for the case of a new Abelian gauge group two effects usually neglected in literature: (i) the size of the additional radiative corrections to the Higgs mass due to the presence of the new gauge coupling, and (ii) the impact of gauge kinetic mixing. It is shown that both effects reduce to some extent the positive effect of the non-decoupling D-terms on the Higgs mass.

Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy

Science.gov (United States)

Beerwerth, J.; Storek, M.; Greim, D.; Lueg, J.; Siegel, R.; Cetinkaya, B.; Hiller, W.; Zimmermann, H.; Senker, J.; Böhmer, R.

2018-03-01

Polycrystalline dimethyl sulfone is studied using central-transition oxygen-17 exchange NMR. The quadrupolar and chemical shift tensors are determined by combining quantum chemical calculations with line shape analyses of rigid-lattice spectra measured for stationary and rotating samples at several external magnetic fields. Quantum chemical computations predict that the largest principal axes of the chemical shift anisotropy and electrical field gradient tensors enclose an angle of about 73°. This prediction is successfully tested by comparison with absorption spectra recorded at three different external magnetic fields. The experimental one-dimensional motionally narrowed spectra and the two-dimensional exchange spectrum are compatible with model calculations involving jumps of the molecules about their two-fold symmetry axis. This motion is additionally investigated by means of two-time stimulated-echo spectroscopy which allows for a determination of motional correlation functions over a wider temperature range than previously reported using carbon and deuteron NMR. On the basis of suitable second-order quadrupolar frequency distributions, sin-sin stimulated-echo amplitudes are calculated for a two-site model in the limit of vanishing evolution time and compared with experimental findings. The present study thus establishes oxygen-17 NMR as a powerful method that will be particularly useful for the study of solids and liquids devoid of nuclei governed by first-order anisotropies.

Decoupling Analysis of China’s Product Sector Output and Its Embodied Carbon Emissions—An Empirical Study Based on Non-Competitive I-O and Tapio Decoupling Model

Directory of Open Access Journals (Sweden)

Jianbo Hu

2017-05-01

Full Text Available This paper uses the non-competitive I-O model and the Tapio decoupling model to comprehensively analyze the decoupling relationship between the output of the product sector in China and its embodied carbon emissions under trade openness. For this purpose, the Chinese input and output data in 2002, 2005, 2007, 2010, and 2012 are used. This approach is beneficial to identify the direct mechanism for the increased carbon emission in China from a micro perspective and provides a new perspective for the subsequent study about low-carbon economy. The obtained empirical results are as follows: (1 From overall perspective, the decoupling elasticity between the output of the product sector and its embodied carbon emissions decreased. Output and embodied carbon emissions showed a growth link from 2002 to 2005 and a weak decoupling relationship for the rest of the study period. (2 Among the 28 industries in the product sector, the increased growth rate of output in more and more product sectors was no longer accompanied by large CO2 emissions. The number of industries with strong decoupling relationships between output and embodied carbon emissions increased. (3 From the perspective of three industries, the output and embodied carbon emissions in the second and third industries exhibited a growth link only from 2002 to 2005; the three industries presented weak or strong decoupling for the rest of the study period. Through empirical analysis, this paper mainly through the construction of ecological and environmental protection of low carbon agriculture, low carbon cycle industrial system, as well as intensive and efficient service industry to reduce the carbon emissions of China’s product sector.

Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR

Science.gov (United States)

Takegoshi, K.; Miyazawa, Norihiro; Sharma, Kshama; Madhu, P. K.

2015-04-01

We here revisit expansion schemes used in nuclear magnetic resonance (NMR) for the calculation of effective Hamiltonians and propagators, namely, Magnus, Floquet, and Fer expansions. While all the expansion schemes are powerful methods there are subtle differences among them. To understand the differences, we performed explicit calculation for heteronuclear dipolar decoupling, cross-polarization, and rotary-resonance experiments in solid-state NMR. As the propagator from the Fer expansion takes the form of a product of sub-propagators, it enables us to appreciate effects of time-evolution under Hamiltonians with different orders separately. While 0th-order average Hamiltonian is the same for the three expansion schemes with the three cases examined, there is a case that the 2nd-order term for the Magnus/Floquet expansion is different from that obtained with the Fer expansion. The difference arises due to the separation of the 0th-order term in the Fer expansion. The separation enables us to appreciate time-evolution under the 0th-order average Hamiltonian, however, for that purpose, we use a so-called left-running Fer expansion. Comparison between the left-running Fer expansion and the Magnus expansion indicates that the sign of the odd orders in Magnus may better be reversed if one would like to consider its effect in order.

Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR

International Nuclear Information System (INIS)

Takegoshi, K.; Miyazawa, Norihiro; Sharma, Kshama; Madhu, P. K.

2015-01-01

We here revisit expansion schemes used in nuclear magnetic resonance (NMR) for the calculation of effective Hamiltonians and propagators, namely, Magnus, Floquet, and Fer expansions. While all the expansion schemes are powerful methods there are subtle differences among them. To understand the differences, we performed explicit calculation for heteronuclear dipolar decoupling, cross-polarization, and rotary-resonance experiments in solid-state NMR. As the propagator from the Fer expansion takes the form of a product of sub-propagators, it enables us to appreciate effects of time-evolution under Hamiltonians with different orders separately. While 0th-order average Hamiltonian is the same for the three expansion schemes with the three cases examined, there is a case that the 2nd-order term for the Magnus/Floquet expansion is different from that obtained with the Fer expansion. The difference arises due to the separation of the 0th-order term in the Fer expansion. The separation enables us to appreciate time-evolution under the 0th-order average Hamiltonian, however, for that purpose, we use a so-called left-running Fer expansion. Comparison between the left-running Fer expansion and the Magnus expansion indicates that the sign of the odd orders in Magnus may better be reversed if one would like to consider its effect in order

Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR

Energy Technology Data Exchange (ETDEWEB)

Takegoshi, K., E-mail: takeyan@kuchem.kyoto-u.ac.jp; Miyazawa, Norihiro [Division of Chemistry, Graduate School of Science, Kyoto University, 606-8502 Kyoto (Japan); Sharma, Kshama [TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsingi, Hyderabad 500 075 (India); Madhu, P. K. [TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsingi, Hyderabad 500 075 (India); Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400 005 (India)

2015-04-07

We here revisit expansion schemes used in nuclear magnetic resonance (NMR) for the calculation of effective Hamiltonians and propagators, namely, Magnus, Floquet, and Fer expansions. While all the expansion schemes are powerful methods there are subtle differences among them. To understand the differences, we performed explicit calculation for heteronuclear dipolar decoupling, cross-polarization, and rotary-resonance experiments in solid-state NMR. As the propagator from the Fer expansion takes the form of a product of sub-propagators, it enables us to appreciate effects of time-evolution under Hamiltonians with different orders separately. While 0th-order average Hamiltonian is the same for the three expansion schemes with the three cases examined, there is a case that the 2nd-order term for the Magnus/Floquet expansion is different from that obtained with the Fer expansion. The difference arises due to the separation of the 0th-order term in the Fer expansion. The separation enables us to appreciate time-evolution under the 0th-order average Hamiltonian, however, for that purpose, we use a so-called left-running Fer expansion. Comparison between the left-running Fer expansion and the Magnus expansion indicates that the sign of the odd orders in Magnus may better be reversed if one would like to consider its effect in order.

Using lagged dependence to identify (de)coupled surface and subsurface soil moisture values

Science.gov (United States)

Carranza, Coleen D. U.; van der Ploeg, Martine J.; Torfs, Paul J. J. F.

2018-04-01

Recent advances in radar remote sensing popularized the mapping of surface soil moisture at different spatial scales. Surface soil moisture measurements are used in combination with hydrological models to determine subsurface soil moisture values. However, variability of soil moisture across the soil column is important for estimating depth-integrated values, as decoupling between surface and subsurface can occur. In this study, we employ new methods to investigate the occurrence of (de)coupling between surface and subsurface soil moisture. Using time series datasets, lagged dependence was incorporated in assessing (de)coupling with the idea that surface soil moisture conditions will be reflected at the subsurface after a certain delay. The main approach involves the application of a distributed-lag nonlinear model (DLNM) to simultaneously represent both the functional relation and the lag structure in the time series. The results of an exploratory analysis using residuals from a fitted loess function serve as a posteriori information to determine (de)coupled values. Both methods allow for a range of (de)coupled soil moisture values to be quantified. Results provide new insights into the decoupled range as its occurrence among the sites investigated is not limited to dry conditions.

13C NMR for the assessment of human brain glucose metabolism in vivo

International Nuclear Information System (INIS)

Beckman, N.; Seelig, J.; Turkalj, I.; Keller, U.

1991-01-01

Proton-decoupled 13 C NMR spectra of the human head were obtained during hyperglycemic glucose clamping using intravenous infusions of [1- 13 C]glucose in normal volunteers. In addition to 13 C signals of mobile lipids, a variety of new metabolite resonances could be resolved for the first time in the human brain. At an enrichment level of 20% [1- 13 C]glucose, the signals of α- and β-glucose at 92.7 and 96.6 ppm, respectively, could be detected in the human brain after only an infusion period of 15 minutes. The spatial localization of the different regions of interest was confirmed by 13 C NMR spectroscopic imaging with a time resolution of 9 minutes. Increasing the enrichment level to 99% [1- 13 C]glucose not only improved the time resolution but allowed the detection of metabolic breakdown products of [1- 13 C]glucose. The time course of 13 C label incorporation into the C 2 , C 3 , and C 4 resonances of glutamate/glutamine and into lactate could be recorded in the human brain. These results suggest the possibility of obtaining time-resolved, spatially selective, and chemically specific information on the human body

Li-air batteries: Decouple to stabilize

Science.gov (United States)

Xu, Ji-Jing; Zhang, Xin-Bo

2017-09-01

The utilization of porous carbon cathodes in lithium-air batteries is hindered by their severe decomposition during battery cycling. Now, dual redox mediators are shown to decouple the complex electrochemical reactions at the cathode, avoiding cathode passivation and decomposition.

DQ reference frame modeling and control of single-phase active power decoupling circuits

DEFF Research Database (Denmark)

Tang, Yi; Qin, Zian; Blaabjerg, Frede

2015-01-01

. This paper presents the dq synchronous reference frame modeling of single-phase power decoupling circuits and a complete model describing the dynamics of dc-link ripple voltage is presented. The proposed model is universal and valid for both inductive and capacitive decoupling circuits, and the input...... of decoupling circuits can be either dependent or independent of its front-end converters. Based on this model, a dq synchronous reference frame controller is designed which allows the decoupling circuit to operate in two different modes because of the circuit symmetry. Simulation and experimental results...... are presented to verify the effectiveness of the proposed modeling and control method....

A canonical form of the equation of motion of linear dynamical systems

Science.gov (United States)

Kawano, Daniel T.; Salsa, Rubens Goncalves; Ma, Fai; Morzfeld, Matthias

2018-03-01

The equation of motion of a discrete linear system has the form of a second-order ordinary differential equation with three real and square coefficient matrices. It is shown that, for almost all linear systems, such an equation can always be converted by an invertible transformation into a canonical form specified by two diagonal coefficient matrices associated with the generalized acceleration and displacement. This canonical form of the equation of motion is unique up to an equivalence class for non-defective systems. As an important by-product, a damped linear system that possesses three symmetric and positive definite coefficients can always be recast as an undamped and decoupled system.

Sensitivity enhanced NMR spectroscopy by quenching scalar coupling mediated relaxation: Application to the direct observation of hydrogen bonds in 13C/15N-labeled proteins

Energy Technology Data Exchange (ETDEWEB)

Liu Aizhuo; Hu Weidong; Qamar, Seema; Majumdar, Ananya [Memorial Sloan-Kettering Cancer Center, Cellular Biochemistry and Biophysics Program (United States)

2000-05-15

In this paper, we demonstrate that the sensitivity of triple-resonance NMR experiments can be enhanced significantly through quenching scalar coupling mediated relaxation by using composite-pulse decoupling (CPD) or an adiabatic decoupling sequence on aliphatic, in particular alpha-carbons in {sup 13}C/{sup 15}N-labeled proteins. The CPD-HNCO experiment renders 50% sensitivity enhancement over the conventional CT-HNCO experiment performed on a 12 kDa FK506 binding protein, when a total of 266 ms of amide nitrogen-carbonyl carbon defocusing and refocusing periods is employed. This is a typical time period for the direct detection of hydrogen bonds in proteins via trans-hydrogen bond {sup 3h}J{sub NC'} couplings. The experimental data fit theoretical analysis well. The significant enhancement in sensitivity makes the experiment more applicable to larger-sized proteins without resorting to perdeuteration.

A closer look at non-decoupling D-terms

Directory of Open Access Journals (Sweden)

Florian Staub

2016-07-01

Full Text Available Non-decoupling D-terms are an attractive possibility to enhance the tree-level mass of the standard model like Higgs boson in supersymmetric models. We discuss here for the case of a new Abelian gauge group two effects usually neglected in literature: (i the size of the additional radiative corrections to the Higgs mass due to the presence of the new gauge coupling, and (ii the impact of gauge kinetic mixing. It is shown that both effects reduce to some extent the positive effect of the non-decoupling D-terms on the Higgs mass.

Dynamically Decoupled 13C Spins in Hyperpolarized Nanodiamond

Science.gov (United States)

Rej, Ewa; Gaebel, Torsten; Boele, Thomas; Waddington, David; Reilly, David

The spin-spin relaxation time, T2, which determines how long a quantum state remains coherent, is an important factor for many applications ranging from MRI to quantum computing. A common technique used in quantum information technology to extend the T2, involves averaging out certain noise spectra via dynamical decoupling sequences. Depending on the nature of the noise in the system, specific sequences, such as CPMG, UDD or KDD, can be tailored to optimize T2. Here we combine hyperpolarization techniques and dynamical decoupling sequences to extend the T2 of 13C nuclear spins in nanodiamond by three orders of magnitude.

Have Market-oriented Reforms Decoupled China’s CO2 Emissions from Total Electricity Generation? An Empirical Analysis

Directory of Open Access Journals (Sweden)

Wei Shang

2016-05-01

Full Text Available Achieving the decoupling of electric CO2 emissions from total electricity generation is important in ensuring the sustainable socioeconomic development of China. To realize this, China implemented market-oriented reforms to its electric power industry at the beginning of 2003. This study used the Tapio decoupling index, the Laspeyres decomposition algorithm, and decoupling-related data from 1993 to 2012 to evaluate the effect of these reforms. Several conclusions can be drawn based on the empirical analysis. (1 The reforms changed the developmental trend of the decoupling index and facilitated its progress towards strong decoupling. (2 The results forecasted through fitting the curve to the decoupling index indicate that strong decoupling would be realized by 2030. (3 Limiting the manufacturing development and upgrading the generation equipment of the thermal power plants are essential for China to achieve strong decoupling at an early date. (4 China should enhance regulatory pressures and guidance for appropriate investment in thermal power plants to ensure the stable development of the decoupling index. (5 Transactions between multiple participants and electricity price bidding play active roles in the stable development of the decoupling index.

Virtual decoupling flight control via real-time trajectory synthesis and tracking

Science.gov (United States)

Zhang, Xuefu

The production of the General Aviation industry has declined in the past 25 years. Ironically, however, the increasing demand for air travel as a fast, safe, and high-quality mode of transportation has been far from satisfied. Addressing this demand shortfall with personal air transportation necessitates advanced systems for navigation, guidance, control, flight management, and flight traffic control. Among them, an effective decoupling flight control system will not only improve flight quality, safety, and simplicity, and increase air space usage, but also reduce expenses on pilot initial and current training, and thus expand the current market and explore new markets. Because of the formidable difficulties encountered in the actual decoupling of non-linear, time-variant, and highly coupled flight control systems through traditional approaches, a new approach, which essentially converts the decoupling problem into a real-time trajectory synthesis and tracking problem, is employed. Then, the converted problem is solved and a virtual decoupling effect is achieved. In this approach, a trajectory in inertial space can be predefined and dynamically modified based on the flight mission and the pilot's commands. A feedforward-feedback control architecture is constructed to guide the airplane along the trajectory as precisely as possible. Through this approach, the pilot has much simpler, virtually decoupled control of the airplane in terms of speed, flight path angle and horizontal radius of curvature. To verify and evaluate this approach, extensive computer simulation is performed. A great deal of test cases are designed for the flight control under different flight conditions. The simulation results show that our decoupling strategy is satisfactory and promising, and therefore the research can serve as a consolidated foundation for future practical applications.

Brain Emotional Learning Based Intelligent Decoupler for Nonlinear Multi-Input Multi-Output Distillation Columns

Directory of Open Access Journals (Sweden)

M. H. El-Saify

2017-01-01

Full Text Available The distillation process is vital in many fields of chemical industries, such as the two-coupled distillation columns that are usually highly nonlinear Multi-Input Multi-Output (MIMO coupled processes. The control of MIMO process is usually implemented via a decentralized approach using a set of Single-Input Single-Output (SISO loop controllers. Decoupling the MIMO process into group of single loops requires proper input-output pairing and development of decoupling compensator unit. This paper proposes a novel intelligent decoupling approach for MIMO processes based on new MIMO brain emotional learning architecture. A MIMO architecture of Brain Emotional Learning Based Intelligent Controller (BELBIC is developed and applied as a decoupler for 4 input/4 output highly nonlinear coupled distillation columns process. Moreover, the performance of the proposed Brain Emotional Learning Based Intelligent Decoupler (BELBID is enhanced using Particle Swarm Optimization (PSO technique. The performance is compared with the PSO optimized steady state decoupling compensation matrix. Mathematical models of the distillation columns and the decouplers are built and tested in simulation environment by applying the same inputs. The results prove remarkable success of the BELBID in minimizing the loops interactions without degrading the output that every input has been paired with.

Decoupled Closed-Form Solution for Humanoid Lower Limb Kinematics

Directory of Open Access Journals (Sweden)

Alejandro Said

2015-01-01

Full Text Available This paper presents an explicit, omnidirectional, analytical, and decoupled closed-form solution for the lower limb kinematics of the humanoid robot NAO. The paper starts by decoupling the position and orientation analysis from the overall Denavit-Hartenberg (DH transformation matrices. Here, the joint activation sequence for the DH matrices is based on the geometry of a triangle. Furthermore, the implementation of a forward and a reversed kinematic analysis for the support and swing phase equations is developed to avoid matrix inversion. The allocation of constant transformations allows the position and orientation end-coordinate systems to be aligned with each other. Also, the redefinition of the DH transformations and the use of constraints allow decoupling the shared DOF between the legs and the torso. Finally, a geometric approach to avoid the singularities during the walking process is indicated. Numerical data is presented along with an experimental implementation to prove the validity of the analytical results.

Methodology for the identification of tri-terpenes mixtures components by {sup 13} C NMR; Metodologia para identificao dos componentes de misturas de triterpenos por RMN de {sup 13} C

Energy Technology Data Exchange (ETDEWEB)

Olea, Roberto S.G.

1990-12-31

This work describes a methodology for the identification of tri terpenes complex mixtures by {sup 13} C NMR. The use of {sup 13} C NMR techniques, such as obtention of noise decoupled spectra, DEPT 135 and DEPT 90 sequences, allowed the identification of components of triterpene mixtures with identical functionality through comparison of observed {sup 13} C NMR chemical shifts with {sup 13} C NMR chemical shifts reported in the literature. The method proved to be specially helpful in the identification of triterpenes by analysis of chemical shifts assignable to doubly bonded carbons, since the particular position of such double bonds is characteristic of some triterpene skeletons. Application of this methodology indicated the presence of bauerenol, {alpha}-amyrin and {beta}-amyrin in Acmanthera latifolis Griseb. (Malpighiaceae); of germanicone, lupenone, {alpha}-amyrenone and {beta}-amyrenone in Alibertia macrophylla A. Rich. (Rubiaceae); of {alpha}-amyrin acetate, lupeol acetate and {beta}-amyrin acetate in Vernonia polyanthes Schreb. (Asteraceae); {alpha}-amyrenone, {beta}-amyrenone, boehmerone, friedelin, lupenone, {alpha}-amyrin, {beta}-amyrin and glutinol in Scoparia dulcis L. (Scrophulariaceae). (author). 37 refs., 93 figs.

Methodology for the identification of tri-terpenes mixtures components by {sup 13} C NMR; Metodologia para identificao dos componentes de misturas de triterpenos por RMN de {sup 13} C

Energy Technology Data Exchange (ETDEWEB)

Olea, Roberto S.G.

1991-12-31

This work describes a methodology for the identification of tri terpenes complex mixtures by {sup 13} C NMR. The use of {sup 13} C NMR techniques, such as obtention of noise decoupled spectra, DEPT 135 and DEPT 90 sequences, allowed the identification of components of triterpene mixtures with identical functionality through comparison of observed {sup 13} C NMR chemical shifts with {sup 13} C NMR chemical shifts reported in the literature. The method proved to be specially helpful in the identification of triterpenes by analysis of chemical shifts assignable to doubly bonded carbons, since the particular position of such double bonds is characteristic of some triterpene skeletons. Application of this methodology indicated the presence of bauerenol, {alpha}-amyrin and {beta}-amyrin in Acmanthera latifolis Griseb. (Malpighiaceae); of germanicone, lupenone, {alpha}-amyrenone and {beta}-amyrenone in Alibertia macrophylla A. Rich. (Rubiaceae); of {alpha}-amyrin acetate, lupeol acetate and {beta}-amyrin acetate in Vernonia polyanthes Schreb. (Asteraceae); {alpha}-amyrenone, {beta}-amyrenone, boehmerone, friedelin, lupenone, {alpha}-amyrin, {beta}-amyrin and glutinol in Scoparia dulcis L. (Scrophulariaceae). (author). 37 refs., 93 figs.

Robust dynamical decoupling for quantum computing and quantum memory.

Science.gov (United States)

Souza, Alexandre M; Alvarez, Gonzalo A; Suter, Dieter

2011-06-17

Dynamical decoupling (DD) is a popular technique for protecting qubits from the environment. However, unless special care is taken, experimental errors in the control pulses used in this technique can destroy the quantum information instead of preserving it. Here, we investigate techniques for making DD sequences robust against different types of experimental errors while retaining good decoupling efficiency in a fluctuating environment. We present experimental data from solid-state nuclear spin qubits and introduce a new DD sequence that is suitable for quantum computing and quantum memory.

REDOR NMR of stable-isotope-labeled protein binding sites

Energy Technology Data Exchange (ETDEWEB)

Schaefer, J. [Washington Univ., St. Louis, MO (United States)

1994-12-01

Rotational-echo, double resonance (REDOR) NMR, a new analytical spectroscopic technique for solids spinning at the magic angle, has been developed over the last 5 years. REDOR provides a direct measure of heteronuclear dipolar coupling between isolated pairs of labeled nuclei. In a solid with a {sup 13}C-{sup 15}N labeled pair, for example, the {sup 13}C rotational echoes that form each rotor period following a{sup 1}H-{sup 13}C cross-polarization transfer can be prevented from reaching full intensity by insertion of a {sup 15}N {pi} pulse each half rotor period. The REDOR difference (the difference between a {sup 13}C NMR spectrum obtained under these conditions and one obtained with no {sup 15}N {pi} pulses) has a strong dependence on the {sup 13}C-{sup 15}N dipolar coupling, and hence, the {sup 13}C-{sup 15}N internuclear distance. REDOR is described as double-resonance even though three radio frequencies (typically {sup 1}H, {sup 13}C, and {sup 15}N) are used because the protons are removed from the important evolution part of the experiment by resonant decoupling. The dephasing of magnetization in REDOR arises from a local dipolar {sup 13}C-{sup 15}N field gradient and involves no polarization transfer. REDOR has no dependence on {sup 13}C or {sup 15}N chemical-shift tensors and does not require resolution of a {sup 13}C-{sup 15}N coupling in the chemical-shift dimension.

Theory and Applications of Solid-State NMR Spectroscopy to Biomembrane Structure and Dynamics

Science.gov (United States)

Xu, Xiaolin

Solid-state Nuclear Magnetic Resonance (NMR) is one of the premiere biophysical methods that can be applied for addressing the structure and dynamics of biomolecules, including proteins, lipids, and nucleic acids. It illustrates the general problem of determining the average biomolecular structure, including the motional mean-square amplitudes and rates of the fluctuations. Lineshape and relaxtion studies give us a view into the molecular properties under different environments. To help the understanding of NMR theory, both lineshape and relaxation experiments are conducted with hexamethylbezene (HMB). This chemical compound with a simple structure serves as a perfect test molecule. Because of its highly symmetric structure, its motions are not very difficult to understand. The results for HMB set benchmarks for other more complicated systems like membrane proteins. After accumulating a large data set on HMB, we also proceed to develop a completely new method of data analysis, which yields the spectral densities in a body-fixed frame revealing internal motions of the system. Among the possible applications of solid-state NMR spectroscopy, we study the light activation mechanism of visual rhodopsin in lipid membranes. As a prototype of G-protein-coupled receptors, which are a large class of membrane proteins, the cofactor isomerization is triggered by photon absorption, and the local structural change is then propagated to a large-scale conformational change of the protein. Facilitation of the binding of transducin then passes along the visual signal to downstream effector proteins like transducin. To study this process, we introduce 2H labels into the rhodopsin chromophore retinal and the C-terminal peptide of transducin to probe the local structure and dynamics of these two hotspots of the rhodopsin activation process. In addition to the examination of local sites with solid-state 2H NMR spectroscopy, wide angle X-ray scattering (WAXS) provides us the chance of

Neutronic studies on decoupled hydrogen moderator for a short-pulse spallation source

International Nuclear Information System (INIS)

Harada, Masahide; Watanabe, Noboru; Teshigawara, Makoto; Kai, Tetsuya; Ikeda, Yujiro

2005-01-01

Neutronic studies of decoupled hydrogen moderators were performed by calculations taking into account para hydrogen content, decoupling energy, moderator dimensions/shapes and reflector material. Low-energy parts of calculated spectral intensities with different para hydrogen contents were analyzed by a modified Maxwell function to characterize neutron spectra. The result shows that a 100% para hydrogen moderator gives the highest pulse peak intensity together with the narrowest pulse width and the shortest decay times. Pulse broadening with a reflector was explained by time distributions of source neutrons entering into the moderator through a decoupler. Material dependence of time distribution was studied. A decoupling energy higher than 1 eV does not bring about a large improvement in pulse widths and decay times, even at a large penalty in the peak intensity. The optimal moderator thickness was also discussed for a rectangular parallelepipe-shaped and a canteen-shaped moderator

NMR data-driven structure determination using NMR-I-TASSER in the CASD-NMR experiment

Energy Technology Data Exchange (ETDEWEB)

Jang, Richard [Huazhong University of Science and Technology, School of Software Engineering (China); Wang, Yan [Huazhong University of Science and Technology, School of Life Science and Technology (China); Xue, Zhidong, E-mail: zdxue@hust.edu.cn [Huazhong University of Science and Technology, School of Software Engineering (China); Zhang, Yang, E-mail: zhng@umich.edu [University of Michigan, Department of Computational Medicine and Bioinformatics (United States)

2015-08-15

NMR-I-TASSER, an adaption of the I-TASSER algorithm combining NMR data for protein structure determination, recently joined the second round of the CASD-NMR experiment. Unlike many molecular dynamics-based methods, NMR-I-TASSER takes a molecular replacement-like approach to the problem by first threading the target through the PDB to identify structural templates which are then used for iterative NOE assignments and fragment structure assembly refinements. The employment of multiple templates allows NMR-I-TASSER to sample different topologies while convergence to a single structure is not required. Retroactive and blind tests of the CASD-NMR targets from Rounds 1 and 2 demonstrate that even without using NOE peak lists I-TASSER can generate correct structure topology with 15 of 20 targets having a TM-score above 0.5. With the addition of NOE-based distance restraints, NMR-I-TASSER significantly improved the I-TASSER models with all models having the TM-score above 0.5. The average RMSD was reduced from 5.29 to 2.14 Å in Round 1 and 3.18 to 1.71 Å in Round 2. There is no obvious difference in the modeling results with using raw and refined peak lists, indicating robustness of the pipeline to the NOE assignment errors. Overall, despite the low-resolution modeling the current NMR-I-TASSER pipeline provides a coarse-grained structure folding approach complementary to traditional molecular dynamics simulations, which can produce fast near-native frameworks for atomic-level structural refinement.

Decoupled systems on trial: Eliminating bottlenecks to improve aquaponic processes.

Directory of Open Access Journals (Sweden)

Hendrik Monsees

Full Text Available In classical aquaponics (coupled aquaponic systems, 1-loop systems the production of fish in recirculating aquaculture systems (RAS and plants in hydroponics are combined in a single loop, entailing systemic compromises on the optimal production parameters (e.g. pH. Recently presented decoupled aquaponics (2-loop systems have been awarded for eliminating major bottlenecks. In a pilot study, production in an innovative decoupled aquaponic system was compared with a coupled system and, as a control, a conventional RAS, assessing growth parameters of fish (FCR, SGR and plants over an experimental period of 5 months. Soluble nutrients (NO3--N, NO2--N, NH4+-N, PO43-, K+, Ca2+, Mg2+, SO42-, Cl2- and Fe2+, elemental composition of plants, fish and sludge (N, P, K, Ca, Mg, Na, C, abiotic factors (temperature, pH, oxygen, and conductivity, fertilizer and water consumption were determined. Fruit yield was 36% higher in decoupled aquaponics and pH and fertilizer management was more effective, whereas fish production was comparable in both systems. The results of this pilot study clearly illustrate the main advantages of decoupled, two-loop aquaponics and demonstrate how bottlenecks commonly encountered in coupled aquaponics can be managed to promote application in aquaculture.

Decoupled systems on trial: Eliminating bottlenecks to improve aquaponic processes.

Science.gov (United States)

Monsees, Hendrik; Kloas, Werner; Wuertz, Sven

2017-01-01

In classical aquaponics (coupled aquaponic systems, 1-loop systems) the production of fish in recirculating aquaculture systems (RAS) and plants in hydroponics are combined in a single loop, entailing systemic compromises on the optimal production parameters (e.g. pH). Recently presented decoupled aquaponics (2-loop systems) have been awarded for eliminating major bottlenecks. In a pilot study, production in an innovative decoupled aquaponic system was compared with a coupled system and, as a control, a conventional RAS, assessing growth parameters of fish (FCR, SGR) and plants over an experimental period of 5 months. Soluble nutrients (NO3--N, NO2--N, NH4+-N, PO43-, K+, Ca2+, Mg2+, SO42-, Cl2- and Fe2+), elemental composition of plants, fish and sludge (N, P, K, Ca, Mg, Na, C), abiotic factors (temperature, pH, oxygen, and conductivity), fertilizer and water consumption were determined. Fruit yield was 36% higher in decoupled aquaponics and pH and fertilizer management was more effective, whereas fish production was comparable in both systems. The results of this pilot study clearly illustrate the main advantages of decoupled, two-loop aquaponics and demonstrate how bottlenecks commonly encountered in coupled aquaponics can be managed to promote application in aquaculture.

Late kinetic decoupling of light magnetic dipole dark matter

International Nuclear Information System (INIS)

Gondolo, Paolo; Kadota, Kenji

2016-01-01

We study the kinetic decoupling of light (≲10 GeV) magnetic dipole dark matter (DM). We find that present bounds from collider, direct DM searches, and structure formation allow magnetic dipole DM to remain in thermal equilibrium with the early universe plasma until as late as the electron-positron annihilation epoch. This late kinetic decoupling leads to a minimal mass for the earliest dark protohalos of thousands of solar masses, in contrast to the conventional weak scale DM scenario where they are of order 10 −6 solar masses.

Unmasking decoupling: Redefining the Resource Intensity of the Economy.

Science.gov (United States)

Bithas, Kostas; Kalimeris, Panos

2018-04-01

Interest in investigating the complex link between resources and developments has revived recently following studies which support striking "dematerialized" growth over the last hundred years or so. This so-called decoupling effect is defined as the declining quantity of resources required for producing one unit of GDP. Decoupling studies adopt aggregate GDP as the measure of the outcome of the economy. However, this outcome is contributed by the total population which differs over time and between countries. A valid comparison should use a comparable, standardized indicator that adjusts for population size. GDP per capita, the income index, defines in monetary terms the ultimate outcome of the economy and is adopted by international organizations as the standard index for comparing economies. The income index approximates, in monetary terms, the welfare produced by the economic system and enjoyed by individuals. Recently developed alternative indexes of welfare lack broad data coverage and have limited empirical application as yet. For this reason and for ensuring direct comparison with the standard decoupling estimates, our study remains within the monetary context. The present paper re-evaluates the resources-economy link from the perspective of "the resources required for the production of one unit of GDP per capita (Income)" and hence evaluates the efficiency of turning resources into the actual outcome of the economic system. Our estimates suggest that the dependence of global economic growth on natural resources has increased by over 60% in the last 110years (1900-2009), contrasting with the prevailing decoupling estimates which suggest a reduction by 63%. We find that the actual decoupling, which began in the mid-1970s in post-industrial economies, is counterbalanced by the intensified resource intensity of several developing economies. Accordingly, in the pursuit of sustainability, the dematerialization target needs to be more clearly incorporated into

Hexagonal ice in pure water and biological NMR samples

Energy Technology Data Exchange (ETDEWEB)

Bauer, Thomas; Gath, Julia; Hunkeler, Andreas; Ernst, Matthias, E-mail: maer@ethz.ch [ETH Zurich, Physical Chemistry (Switzerland); Böckmann, Anja, E-mail: a.bockmann@ibcp.fr [UMR 5086 CNRS, Université de Lyon 1, Institut de Biologie et Chimie des Protéines (France); Meier, Beat H., E-mail: beme@ethz.ch [ETH Zurich, Physical Chemistry (Switzerland)

2017-01-15

Ice, in addition to “liquid” water and protein, is an important component of protein samples for NMR spectroscopy at subfreezing temperatures but it has rarely been observed spectroscopically in this context. We characterize its spectroscopic behavior in the temperature range from 100 to 273 K, and find that it behaves like pure water ice. The interference of magic-angle spinning (MAS) as well as rf multiple-pulse sequences with Bjerrum-defect motion greatly influences the ice spectra.

Optimum collective submanifold in resonant cases by the self-consistent collective-coordinate method for large-amplitude collective motion

International Nuclear Information System (INIS)

Hashimoto, Y.; Marumori, T.; Sakata, F.

1987-01-01

With the purpose of clarifying characteristic difference of the optimum collective submanifolds in nonresonant and resonant cases, we develop an improved method of solving the basic equations of the self-consistent collective-coordinate (SCC) method for large-amplitude collective motion. It is shown that, in the resonant cases, there inevitably arise essential coupling terms which break the maximal-decoupling property of the collective motion, and we have to extend the optimum collective submanifold so as to properly treat the degrees of freedom which bring about the resonances

A critical overview of industrial energy decoupling programs in six developing countries in Asia

International Nuclear Information System (INIS)

Luken, Ralph A.; Piras, Stefano

2011-01-01

In reviewing the journal literature on the decoupling of energy use and industrial output in the Asian region, particularly with respect to developing countries, we found little information about most country programs other than for China and India and only one article that compared the programs of these two countries. For this reason, we used diverse sources to identify the key programmatic features that have contributed, but clearly are not totally responsible for, decoupling achievements of two countries ( China and Thailand) and then, on the basis of these findings, reviewed emerging industrial energy decoupling programs in four other countries (India, Indonesia, Malaysia and Vietnam). We found that the design of the two successful on-going decoupling programs have common features, which are setting an explicit target for decoupling of energy use and industrial output, a government program that offers financial incentives and imposes specific auditing and reporting requirements and involvement of the manufacturing sector in designing and implementing targets as they apply to individual enterprises. We also found that the emerging programs in the other four countries lack some or all of these essential programmatic features. - Highlights: → We reviewed two on-going and four emerging industrial energy decoupling programs. → These six Asian developing countries have very different rates of decoupling. → The two successful on-going programs share three common features. → These are quantitative targets, supportive programs and industry involvement. → The four emerging programs lack some or all of these features.

NMR studies of sodium cholate-lecithin mixed micelles

International Nuclear Information System (INIS)

Eriksson, P.-O.; Lindblom, G.; Arvidson, G.

1983-01-01

T 1 and T 2 2 H-NMR relaxation times have been measured for 2 H-labelled phosphatidylcholine in the aqueous solution phase of the ternary system lecithin-sodium cholate-water. In this phase aggregates are formed by a mixture of cholate and lecithin. Information about the dimension of these miscellar aggregates has been obtained from a simple model of the relaxation times in which two modes of molecular motion are considered. The results obtained accord well with recent investigations using laser-light scattering techniques

NMR studies of hydrogen diffusion in hydrogen uranyl phosphate tetrahydrate (HUP)

International Nuclear Information System (INIS)

Metcalfe, K.

1988-01-01

1 H NMR spin-lattice relaxation times, T 1 (Zeeman) and T 1p (rotating frame) and spin-spin relaxation times, T 2 , and 31 P NMR solid-echoes are reported for phase I and II of hydrogen uranyl phosphate tetrahydrate (HUP) at temperatures in the range 200-323 K. The spectral density functions extracted from the measured relaxation times for phases I and II are consistent with a 2D diffusion mechanism for hydrogen motion. 31 P second moments determined from the solid-echoes show that all the hydrogens diffuse rapidly in phase I, and that the hydrogen-bond site nearest to the phosphate oxygen is not occupied in phase II. The mechanism for diffusion in phase II is discussed. 30 refs.; 6 figs.; 2 tabs

Some double resonance and multiple quantum NMR studies in solids

International Nuclear Information System (INIS)

Wemmer, D.E.

1978-08-01

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

Transducer project and optimization of the ultra low magnetic field NMR tomograph reception system system

International Nuclear Information System (INIS)

Vidoto, Edson Luiz Gea

1995-01-01

The aim of the present work was to optimize the signal to noise ratio in our NMR imaging system (TORM 005) by improving transducer's reception quality through better designed coils, balanced tuning circuit for this coils and power decoupling circuits and by reducing interference from the electromagnetic environment. For this purpose, we had to modify the internal electromagnetic shielding and incorporate line filters in the more critical signals paths. Also, new types of coils were developed, improving the signal to noise ratio, and allowing us to make clinical exams with superior quality for several anatomies. Balanced circuits for tuning and matching of the coil were studied and built, allowing a reduction of the coil losses because patient's load. This produced a more reliable coil tuning after positioning each new patient. Circuits to avoid the receiver input overload and decoupling circuits for the isolation of receiver coils from excitation coil were designed and incorporated to the TORM 005. All these alterations of our imaging system (TORM 005) contributed to a significant improvement in the signal to noise ratio, reliability and reproducibility of the system. This permitted to operate the system routinely for clinical applications, research and development in the area of ultra low magnetic field tomography. (author)

Analysis of near-field data from a Soviet decoupling experiment

International Nuclear Information System (INIS)

Saikia, C.K.; McLaren, J.P.; Helmberger, D.V.

1993-01-01

Recently Adushkin et al. (1992a) presented some results on a decoupling experiment performed in a salt dome in Azghir near the Caspian Sea. A large coupled shot (64 kT) was followed five years later by a decoupled shot (8 kT) fired in the cavity formed by the earlier event. Both events were recorded locally and this data has been provided by the Soviet scientists in a cooperative effort to better understand the seismic coupling problem. This data, in conjunction with WWSSN observations, is analyzed in an effort to determine the RDP's and an estimate of t. Our preliminary results suggest that RDP appropriate for the large event is quite similar to that of LONGSHOT (80 kT event). Their teleseismic observations are difficult to distinguish in waveshape. The M s for LONGSHOT is 3.9 while that for the coupled Russian event is 3.3. The m b for the LONGSHOT (5.8) is slightly smaller than for the Russian event (m b = 6.0, ISC). This comparison of m b :M s appears to be common to most Azghir events as compared to the US experience. The t* appropriate for Amchitka (t* = 0.9) was established by near-field and teleseismic modeling of waveform data similar to this study where we obtain a t* = 0.5 to 0.6. The RDP for the small event is less well resolved but appears to be only partially decoupled. Prior estimates of decoupling factors range from 30 (based on this data by Adushkin) to 70 (for the Sterling/Salmon experiment). Our analysis produces a decoupling factor of about 15 using near-field data which is similar to the teleseismic modeling result

Decoupled equations for reverse time migration in tilted transversely isotropic media

KAUST Repository

Zhan, Ge; Pestana, Reynam C.; Stoffa, Paul L.

2012-01-01

Conventional modeling and migration for tilted transversely isotropic (TTI) media may suffer from numerical instabilities and shear wave artifacts due to the coupling of the P-wave and SV-wave modes in the TTI coupled equations. Starting with the separated P- and SV-phase velocity expressions for vertical transversely isotropic (VTI) media, we extend these decoupled equations for modeling and reverse time migration (RTM) in acoustic TTI media. Compared with the TTI coupled equations published in the geophysical literature, the new TTI decoupled equations provide a more stable solution due to the complete separation of the P-wave and SV-wave modes. The pseudospectral method is the most convenient method to implement these equations due to the form of wavenumber expressions and has the added benefit of being highly accurate and thus avoiding numerical dispersion. The rapid expansion method (REM) in time is employed to produce a broad band numerically stable time evolution of the wavefields. Synthetic results validate the proposed TTI decoupled equations and show that modeling and RTM in TTI media with the decoupled equations remain numerically stable even for models with strong anisotropy and sharp contrasts. © 2012 Society of Exploration Geophysicists.

Decoupled equations for reverse time migration in tilted transversely isotropic media

KAUST Repository

Zhan, Ge

2012-03-01

Conventional modeling and migration for tilted transversely isotropic (TTI) media may suffer from numerical instabilities and shear wave artifacts due to the coupling of the P-wave and SV-wave modes in the TTI coupled equations. Starting with the separated P- and SV-phase velocity expressions for vertical transversely isotropic (VTI) media, we extend these decoupled equations for modeling and reverse time migration (RTM) in acoustic TTI media. Compared with the TTI coupled equations published in the geophysical literature, the new TTI decoupled equations provide a more stable solution due to the complete separation of the P-wave and SV-wave modes. The pseudospectral method is the most convenient method to implement these equations due to the form of wavenumber expressions and has the added benefit of being highly accurate and thus avoiding numerical dispersion. The rapid expansion method (REM) in time is employed to produce a broad band numerically stable time evolution of the wavefields. Synthetic results validate the proposed TTI decoupled equations and show that modeling and RTM in TTI media with the decoupled equations remain numerically stable even for models with strong anisotropy and sharp contrasts. © 2012 Society of Exploration Geophysicists.

Decoupling limit and throat geometry of non-susy D3 brane

Energy Technology Data Exchange (ETDEWEB)

Nayek, Kuntal, E-mail: kuntal.nayek@saha.ac.in; Roy, Shibaji, E-mail: shibaji.roy@saha.ac.in

2017-03-10

Recently it has been shown by us that, like BPS Dp branes, bulk gravity gets decoupled from the brane even for the non-susy Dp branes of type II string theories indicating a possible extension of AdS/CFT correspondence for the non-supersymmetric case. In that work, the decoupling of gravity on the non-susy Dp branes has been shown numerically for the general case as well as analytically for some special case. Here we discuss the decoupling limit and the throat geometry of the non-susy D3 brane when the charge associated with the brane is very large. We show that in the decoupling limit the throat geometry of the non-susy D3 brane, under appropriate coordinate change, reduces to the Constable–Myers solution and thus confirming that this solution is indeed the holographic dual of a (non-gravitational) gauge theory discussed there. We also show that when one of the parameters of the solution takes a specific value, it reduces, under another coordinate change, to the five-dimensional solution obtained by Csaki and Reece, again confirming its gauge theory interpretation.

Tourism-Related CO2 Emission and Its Decoupling Effects in China: A Spatiotemporal Perspective

Directory of Open Access Journals (Sweden)

Zi Tang

2018-01-01

Full Text Available The rapid development of the tourism industry has been accompanied by an increase in CO2 emissions and has a certain degree of impact on climate change. This study adopted the bottom-up approach to estimate the spatiotemporal change of CO2 emissions of the tourism industry in China and its 31 provinces over the period 2000–2015. In addition, the decoupling index was applied to analyze the decoupling effects between tourism-related CO2 emissions and tourism economy from 2000 to 2015. The results showed that the total CO2 emissions of the tourism industry rose from 37.95 Mt in 2000 to 100.98 Mt in 2015 with an average annual growth rate of 7.1%. The highest CO2 emissions from the tourism industry occurred in eastern coastal China, whereas the least CO2 emissions were in the west of China. Additionally, the decoupling of CO2 emissions from economic growth in China’s tourism industry had mainly gone through the alternations of negative decoupling and weak decoupling. The decoupling states in most of the Chinese provinces were desirable during the study period. This study may serve as a scientific reference regarding decision-making in the sustainable development of the tourism industry in China.

Flux Decoupling and Chemical Diffusion in Redox Dynamics in Aluminosilicate Melts and Glasses (Invited)

Science.gov (United States)

Cooper, R. F.

2010-12-01

Measurements of redox dynamics in silicate melts and glasses suggest that, for many compositions and for many external environments, the reaction proceeds and is rate-limited by the diffusive flux of divalent-cation network modifiers. Application of ion-backscattering spectrometry either (i) on oxidized or reduced melts (subsequently quenched before analysis) or (ii) on similarly reacted glasses, both of basalt-composition polymerization, demonstrates that the network modifiers move relative to the (first-order-rigid) aluminosilicate network. Thus, the textures associated with such reactions are often surprising, and frequently include metastable or unstable phases and/or spatial compositional differences. This response is only possible if the motion of cations can be decoupled from that of anions. In many cases, decoupling is accomplished by the presence in the melt/glass of transition-metal cations, whose heterovalency creates distortions in the electronic band structure resulting in electronic defects: electron “holes” in the valence band or electrons in the conduction band. (The prevalence of holes or electrons being a function of bulk chemistry and oxygen activity.) These electronic species make the melt/glass a “defect semiconductor.” Because (a) the critical issue in reaction dynamics is the transport coefficient (the product of species mobility and species concentration) and (b) the electronic species are many orders of magnitude more mobile than are the ions, very low concentrations of transition-metal ions are required for flux decoupling. For example, 0.04 at% Fe keeps a magnesium aluminosilicate melt/glass a defect semiconductor down to 800°C [Cook & Cooper, 2000]. Depending on composition, high-temperature melts can see ion species having a high-enough transport coefficient to allow decoupling, e.g., alkali cations in a basaltic melt [e.g., Pommier et al., 2010]. In this presentation, these ideas will be illustrated by examining redox dynamics

Inverse problem for in vivo NMR spatial localization

International Nuclear Information System (INIS)

Hasenfeld, A.C.

1985-11-01

The basic physical problem of NMR spatial localization is considered. To study diseased sites, one must solve the problem of adequately localizing the NMR signal. We formulate this as an inverse problem. As the NMR Bloch equations determine the motion of nuclear spins in applied magnetic fields, a theoretical study is undertaken to answer the question of how to design magnetic field configurations to achieve these localized excited spin populations. Because of physical constraints in the production of the relevant radiofrequency fields, the problem factors into a temporal one and a spatial one. We formulate the temporal problem as a nonlinear transformation, called the Bloch Transform, from the rf input to the magnetization response. In trying to invert this transformation, both linear (for the Fourier Transform) and nonlinear (for the Bloch Transform) modes of radiofrequency excitation are constructed. The spatial problem is essentially a statics problem for the Maxwell equations of electromagnetism, as the wavelengths of the radiation considered are on the order of ten meters, and so propagation effects are negligible. In the general case, analytic solutions are unavailable, and so the methods of computer simulation are used to map the rf field spatial profiles. Numerical experiments are also performed to verify the theoretical analysis, and experimental confirmation of the theory is carried out on the 0.5 Tesla IBM/Oxford Imaging Spectrometer at the LBL NMR Medical Imaging Facility. While no explicit inverse is constructed to ''solve'' this problem, the combined theoretical/numerical analysis is validated experimentally, justifying the approximations made. 56 refs., 31 figs

Inverse problem for in vivo NMR spatial localization

Energy Technology Data Exchange (ETDEWEB)

Hasenfeld, A.C.

1985-11-01

The basic physical problem of NMR spatial localization is considered. To study diseased sites, one must solve the problem of adequately localizing the NMR signal. We formulate this as an inverse problem. As the NMR Bloch equations determine the motion of nuclear spins in applied magnetic fields, a theoretical study is undertaken to answer the question of how to design magnetic field configurations to achieve these localized excited spin populations. Because of physical constraints in the production of the relevant radiofrequency fields, the problem factors into a temporal one and a spatial one. We formulate the temporal problem as a nonlinear transformation, called the Bloch Transform, from the rf input to the magnetization response. In trying to invert this transformation, both linear (for the Fourier Transform) and nonlinear (for the Bloch Transform) modes of radiofrequency excitation are constructed. The spatial problem is essentially a statics problem for the Maxwell equations of electromagnetism, as the wavelengths of the radiation considered are on the order of ten meters, and so propagation effects are negligible. In the general case, analytic solutions are unavailable, and so the methods of computer simulation are used to map the rf field spatial profiles. Numerical experiments are also performed to verify the theoretical analysis, and experimental confirmation of the theory is carried out on the 0.5 Tesla IBM/Oxford Imaging Spectrometer at the LBL NMR Medical Imaging Facility. While no explicit inverse is constructed to ''solve'' this problem, the combined theoretical/numerical analysis is validated experimentally, justifying the approximations made. 56 refs., 31 figs.

Reverse-time Migration in Tilted Transversely Isotropic Media with Decoupled Equations

KAUST Repository

Zhan, Ge

2012-12-01

Conventional modeling and migration for tilted transversely isotropic (TTI) media may suffer from numerical instabilities and shear wave artifacts due to the coupling of the P-wave and SV-wave modes in the TTI coupled equations. Starting with the separated P- and SV-phase velocity expressions for vertical transversely isotropic (VTI) media, I extend these decoupled equations for modeling and reverse-time migration (RTM) in acoustic TTI media. Compared with the TTI coupled equations published in the geophysical literature, the new TTI decoupled equations provide a more stable solution due to the complete separation of the P-wave and SV-wave modes. The pseudospectral (PS) method is the most convenient method to implement these equations due to the form of wavenumber expressions and has the added benefit of being highly accurate and thus avoiding numerical dispersion. The rapid expansion method (REM) in time is employed to produce a broad band numerically stable time evolution of the wavefields. Synthetic results validate the proposed TTI decoupled equations and show that modeling and RTM in TTI media with the decoupled P-wave equation remain numerically stable even for models with strong anisotropy and sharp contrasts. The most desirable feature of the TTI decoupled P-wave equation is that it is absolutely free of shear-wave artifacts and the consequent alleviation of numerical instabilities generally suffered by some systems of coupled equations. However, due to several forward-backward Fourier transforms in wavefield extrapolation at each time step, the computational cost is also high, and thereby hampers its prevalence. I hereby propose to use a hybrid pseudospectral and finite-difference (FD) scheme to solve the TTI decoupled P-wave equation. In the hybrid solution, most of the cost-consuming wavenumber terms in the equation are replaced by inexpensive FD operators, which in turn accelerates the computation and reduces the computational cost. To demonstrate the

Pulsed zero field NMR of solids and liquid crystals

International Nuclear Information System (INIS)

Thayer, A.M.

1987-02-01

This work describes the development and applications to solids and liquid crystals of zero field nuclear magnetic resonance (NMR) experiments with pulsed dc magnetic fields. Zero field NMR experiments are one approach for obtaining high resolution spectra of amorphous and polycrystalline materials which normally (in high field) display broad featureless spectra. The behavior of the spin system can be coherently manipulated and probed in zero field with dc magnetic field pulses which are employed in a similar manner to radiofrequency pulses in high field NMR experiments. Nematic phases of liquid crystalline systems are studied in order to observe the effects of the removal of an applied magnetic field on sample alignment and molecular order parameters. In nematic phases with positive and negative magnetic susceptibility anisotropies, a comparison between the forms of the spin interactions in high and low fields is made. High resolution zero field NMR spectra of unaligned smectic samples are also obtained and reflect the symmetry of the liquid crystalline environment. These experiments are a sensitive measure of the motionally induced asymmetry in biaxial phases. Homonuclear and heteronuclear solute spin systems are compared in the nematic and smectic phases. Nonaxially symmetric dipolar couplings are reported for several systems. The effects of residual fields in the presence of a non-zero asymmetry parameter are discussed theoretically and presented experimentally. Computer programs for simulations of these and other experimental results are also reported. 179 refs., 75 figs

Analysis of underwater decoupling properties of a locally resonant acoustic metamaterial coating

International Nuclear Information System (INIS)

Huang Ling-Zhi; Xiao Yong; Wen Ji-Hong; Yang Hai-Bin; Wen Xi-Sen

2016-01-01

This paper presents a semi-analytical solution for the vibration and sound radiation of a semi-infinite plate covered by a decoupling layer consisting of locally resonant acoustic metamaterial. Formulations are derived based on a combination use of effective medium theory and the theory of elasticity for the decoupling material. Theoretical results show good agreements between the method developed in this paper and the conventional finite element method (FEM), but the method of this paper is more efficient than FEM. Numerical results also show that system with acoustic metamaterial decoupling layer exhibits significant noise reduction performance at the local resonance frequency of the acoustic metamaterial, and such performance can be ascribed to the vibration suppression of the base plate. It is demonstrated that the effective density of acoustic metamaterial decoupling layer has a great influence on the mechanical impedance of the system. Furthermore, the resonance frequency of locally resonant structure can be effectively predicted by a simple model, and it can be significantly affected by the material properties of the locally resonant structure. (paper)

Decoupling Suspension Controller Based on Magnetic Flux Feedback

Directory of Open Access Journals (Sweden)

Wenqing Zhang

2013-01-01

Full Text Available The suspension module control system model has been established based on MIMO (multiple input and multiple output state feedback linearization. We have completed decoupling between double suspension points, and the new decoupling method has been applied to CMS04 magnetic suspension vehicle in national mid-low-speed maglev experiment field of Tangshan city in China. Double suspension system model is very accurate for investigating stability property of maglev control system. When magnetic flux signal is taken back to the suspension control system, the suspension module’s antijamming capacity for resisting suspension load variety has been proved. Also, the external force interference has been enhanced. As a result, the robustness and stability properties of double-electromagnet suspension control system have been enhanced.

Decoupling suspension controller based on magnetic flux feedback.

Science.gov (United States)

Zhang, Wenqing; Li, Jie; Zhang, Kun; Cui, Peng

2013-01-01

The suspension module control system model has been established based on MIMO (multiple input and multiple output) state feedback linearization. We have completed decoupling between double suspension points, and the new decoupling method has been applied to CMS04 magnetic suspension vehicle in national mid-low-speed maglev experiment field of Tangshan city in China. Double suspension system model is very accurate for investigating stability property of maglev control system. When magnetic flux signal is taken back to the suspension control system, the suspension module's antijamming capacity for resisting suspension load variety has been proved. Also, the external force interference has been enhanced. As a result, the robustness and stability properties of double-electromagnet suspension control system have been enhanced.

Non-decoupling of heavy scalars in cosmology

NARCIS (Netherlands)

Hardeman, Sjoerd Reimer

2012-01-01

The theory describing physics at the highest energy scales likely contains extra dimensions, whose internal degrees of freedom result in many massive field and particles. At accelerator experiments these fields and particles generally decouple from the low energy physics. However, in cosmology

Modal space three-state feedback control for electro-hydraulic servo plane redundant driving mechanism with eccentric load decoupling.

Science.gov (United States)

Zhao, Jinsong; Wang, Zhipeng; Zhang, Chuanbi; Yang, Chifu; Bai, Wenjie; Zhao, Zining

2018-06-01

The shaking table based on electro-hydraulic servo parallel mechanism has the advantage of strong carrying capacity. However, the strong coupling caused by the eccentric load not only affects the degree of freedom space control precision, but also brings trouble to the system control. A novel decoupling control strategy is proposed, which is based on modal space to solve the coupling problem for parallel mechanism with eccentric load. The phenomenon of strong dynamic coupling among degree of freedom space is described by experiments, and its influence on control design is discussed. Considering the particularity of plane motion, the dynamic model is built by Lagrangian method to avoid complex calculations. The dynamic equations of the coupling physical space are transformed into the dynamic equations of the decoupling modal space by using the weighted orthogonality of the modal main mode with respect to mass matrix and stiffness matrix. In the modal space, the adjustments of the modal channels are independent of each other. Moreover, the paper discusses identical closed-loop dynamic characteristics of modal channels, which will realize decoupling for degree of freedom space, thus a modal space three-state feedback control is proposed to expand the frequency bandwidth of each modal channel for ensuring their near-identical responses in a larger frequency range. Experimental results show that the concept of modal space three-state feedback control proposed in this paper can effectively reduce the strong coupling problem of degree of freedom space channels, which verify the effectiveness of the proposed model space state feedback control strategy for improving the control performance of the electro-hydraulic servo plane redundant driving mechanism. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

Proton and deuteron NMR study of PTFE ionomer membranes

Energy Technology Data Exchange (ETDEWEB)

Xu, G; Pak, Y S [Dept. of Materials Science, McMaster Univ., Hamilton, Ontario (Canada)

1992-02-01

Proton and deuteron NMR have been conducted to investigate the ionic motion in perfluorinated ionomer membranes from Dow Chemical (XUS) and DuPont (Nafion{sup R}). Two proton relaxation peaks were found in the XUS specimen absorbed with H{sub 2}O. The major (narrow) peak presented a spin-lattice relaxation time (T{sub 1}) of 107 ms while the minor (broader) one gave much longer T{sub 1}. While the former was attributed to the water molecules involved in restricted motion, the latter was expected to be associated with the protons located in the vicinity of the sulfonate groups. Similar to the previous results from the others, only a single peak was detected in Nafion{sup R} in {sup 1}H spectra, indicating that the protons in the different environments were engaging rapid exchange within NMR time scale. In contrast to the inverse proportion dependence of the linewidth on the water sorption in Nafion{sup R}, the major line of the XUS membrane exhibited insensitive linewidth dependence on the variation of H{sub 2}O concentration. The difference was attributed to the existence of narrow breaths of the pores in XUS sample, such that free water contribution to the enhancement of proton mobility was limited. The {sup 2}H spectra of Nafion{sup R} were found to possess a doublet, due to nuclear quadrupolar interaction. Dow (XUS) membrane treated in at 100% relative humidity (RH) D{sub 2}O presented a single peak with the linewidth insensitive to the amount of heavy water absorbed. An additional rise emerged on the ''shoulder'' of this single peak when treated at 33% RH. It is concluded that XUS membrane does not provide strong hydrogen bonding to eliminate the rapid motion average over the nuclear quadrupole interaction. (orig.).

High Field In Vivo 13C Magnetic Resonance Spectroscopy of Brain by Random Radiofrequency Heteronuclear Decoupling and Data Sampling

Science.gov (United States)

Li, Ningzhi; Li, Shizhe; Shen, Jun

2017-06-01

In vivo 13C magnetic resonance spectroscopy (MRS) is a unique and effective tool for studying dynamic human brain metabolism and the cycling of neurotransmitters. One of the major technical challenges for in vivo 13C-MRS is the high radio frequency (RF) power necessary for heteronuclear decoupling. In the common practice of in vivo 13C-MRS, alkanyl carbons are detected in the spectra range of 10-65ppm. The amplitude of decoupling pulses has to be significantly greater than the large one-bond 1H-13C scalar coupling (1JCH=125-145 Hz). Two main proton decoupling methods have been developed: broadband stochastic decoupling and coherent composite or adiabatic pulse decoupling (e.g., WALTZ); the latter is widely used because of its efficiency and superb performance under inhomogeneous B1 field. Because the RF power required for proton decoupling increases quadratically with field strength, in vivo 13C-MRS using coherent decoupling is often limited to low magnetic fields (protons via weak long-range 1H-13C scalar couplings, which can be decoupled using low RF power broadband stochastic decoupling. Recently, the carboxylic/amide 13C-MRS technique using low power random RF heteronuclear decoupling was safely applied to human brain studies at 7T. Here, we review the two major decoupling methods and the carboxylic/amide 13C-MRS with low power decoupling strategy. Further decreases in RF power deposition by frequency-domain windowing and time-domain random under-sampling are also discussed. Low RF power decoupling opens the possibility of performing in vivo 13C experiments of human brain at very high magnetic fields (such as 11.7T), where signal-to-noise ratio as well as spatial and temporal spectral resolution are more favorable than lower fields.

Some double resonance and multiple quantum NMR studies in solids

Energy Technology Data Exchange (ETDEWEB)

Wemmer, D.E.

1978-08-01

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

Observation of isolated carbon atoms and the study of their mobility on Pt clusters by NMR

International Nuclear Information System (INIS)

Wang, P.; Ansermet, J.; Slichter, C.P.; Sinfelt, J.H.

1985-01-01

The authors have used NMR to determine the structure of surface species after the C-C bond scission of adsorbed acetylene and ethylene on Pt clusters produced by heating the samples to 690 K. They have found the species to be predominantly isolated carbon atoms adsorbed on Pt surfaces. They have studied the mobility of adsorbed carbon atoms from motional narrowing of the 13 C line shapes and motion-induced shortening of the spin-lattice relaxation times. They have found that the carbon atoms on Pt clusters are very mobile, their activation energy of 7 +- 1 kcal/mole for translational motion being less than half that of CO on Pt clusters

Mobile user identity sensing using the motion sensor

Science.gov (United States)

Zhao, Xi; Feng, Tao; Xu, Lei; Shi, Weidong

2014-05-01

Employing mobile sensor data to recognize user behavioral activities has been well studied in recent years. However, to adopt the data as a biometric modality has rarely been explored. Existing methods either used the data to recognize gait, which is considered as a distinguished identity feature; or segmented a specific kind of motion for user recognition, such as phone picking-up motion. Since the identity and the motion gesture jointly affect motion data, to fix the gesture (walking or phone picking-up) definitively simplifies the identity sensing problem. However, it meanwhile introduces the complexity from gesture detection or requirement on a higher sample rate from motion sensor readings, which may draw the battery fast and affect the usability of the phone. In general, it is still under investigation that motion based user authentication in a large scale satisfies the accuracy requirement as a stand-alone biometrics modality. In this paper, we propose a novel approach to use the motion sensor readings for user identity sensing. Instead of decoupling the user identity from a gesture, we reasonably assume users have their own distinguishing phone usage habits and extract the identity from fuzzy activity patterns, represented by a combination of body movements whose signals in chains span in relative low frequency spectrum and hand movements whose signals span in relative high frequency spectrum. Then Bayesian Rules are applied to analyze the dependency of different frequency components in the signals. During testing, a posterior probability of user identity given the observed chains can be computed for authentication. Tested on an accelerometer dataset with 347 users, our approach has demonstrated the promising results.

Discontinuous Galerkin Time-Domain Analysis of Power-Ground Planes Taking Into Account Decoupling Capacitors

KAUST Repository

Li, Ping; Jiang, Li Jun; Bagci, Hakan

2017-01-01

In this paper, a discontinuous Galerkin time-domain (DGTD) method is developed to analyze the power-ground planes taking into account the decoupling capacitors. In the presence of decoupling capacitors, the whole physical system can be split

Decoupling economic growth from CO2 emissions: A decomposition analysis of China's household energy consumption

Directory of Open Access Journals (Sweden)

Xiao-Wei Ma

2016-09-01

Full Text Available This paper analyzes Chinese household CO2 emissions in 1994–2012 based on the Logarithmic Mean Divisia Index (LMDI structure decomposition model, and discusses the relationship between household CO2 emissions and economic growth based on a decoupling indicator. The results show that in 1994–2012, household CO2 emissions grew in general and displayed an accelerated growth trend during the early 21st century. Economic growth leading to an increase in energy consumption is the main driving factor of CO2 emission growth (an increase of 1.078 Gt CO2 with cumulative contribution rate of 55.92%, while the decline in energy intensity is the main cause of CO2 emission growth inhibition (0.723 Gt CO2 emission reduction with cumulative contribution rate of 38.27%. Meanwhile, household CO2 emissions are in a weak state of decoupling in general. The change in CO2 emissions caused by population and economic growth shows a weak decoupling and expansive decoupling state, respectively. The CO2 emission change caused by energy intensity is in a state of strong decoupling, and the change caused by energy consumption structure fluctuates between a weak and a strong decoupling state.

Computing Decoupled Residuals for Compact Disc Players

DEFF Research Database (Denmark)

Odgaard, Peter Fogh; Stoustrup, Jakob; Andersen, Palle

2006-01-01

a pair of residuals generated by Compact Disc Player. However, these residuals depend on the performance of position servos in the Compact Disc Player. In other publications of the same authors a pair of decoupled residuals is derived. However, the computation of these alternative residuals has been...

Principle of Global Decoupling with Coupling Angle Modulation

CERN Document Server

Luo, Yun; Pilat, Fulvia Caterina; Roser, Thomas; Trbojevic, Dejan

2005-01-01

The global betatron decoupling on the ramp is an important issue for the operation of the Relativistic Heavy Ion Collider (RHIC). A new scheme coupling phase modulation is found. It introduces a rotating extra coupling into the coupled machine to detect the residual coupling. The eigentune responses are measured with a high resolution phase lock loop (PLL) system. From the minimum and maximum tune splits, the correction strengths are given. The time period occupied by one coupling phase modulation is less than 10 seconds. So it is a very promising solution for the global decoupling on the ramp. In this article the principle of the coupling phase modulation is given. The simulation with the smooth accelerator model is also done. The practical issues concerning its applications are discussed.

Decomposing the Decoupling of Water Consumption and Economic Growth in China’s Textile Industry

Directory of Open Access Journals (Sweden)

Yi Li

2017-03-01

Full Text Available Unprecedented economic achievement in China’s textile industry (TI has occurred along with rising water consumption. The goal of industrial sustainable development requires the decoupling of economic growth from resource consumption. This paper examines the relationship between water consumption and economic growth, and the internal influence mechanism of China’s TI and its three sub-sectors: the manufacture of textiles (MT sector, the Manufacture of Textile Wearing Apparel, Footwear, and Caps (MTWA sector, and the manufacture of chemical fibers (MCF sector. A decoupling analysis was performed and the Laspeyres decomposition method was applied to the period from 2001 to 2014. We showed that six of the fourteen years analyzed (2003, 2006, 2008, 2009, 2011, and 2013 exhibited a strong decoupling effect and three of the fourteen years (2005, 2007, and 2010 exhibited a weak decoupling effect. Overall, China’s TI experienced a good decoupling between economic growth and water consumption from 2002 to 2014. For the three sub-sectors, the MTWA sector experienced a more significant positive decoupling than the MT and MCF sectors. The decomposition results confirm that the industrial scale factor is the most important driving force of China’s TI water consumption increase, while the water efficiency factor is the most important inhibiting force. The industrial structure adjustment does not significantly affect water consumption. The industrial scale and water use efficiency factors are also the main determinants of change in water consumption for the three sub-sectors.

Microscopic boson approach to nuclear collective motion

International Nuclear Information System (INIS)

Kuchta, R.

1989-01-01

A quantum mechanical approach to the maximally decoupled nuclear collective motion is proposed. The essential idea is to transcribe the original shell-model Hamiltonian in terms of boson operators, then to isolate the collective one-boson eigenstates of the mapped Hamiltonian and to perform a canonical transformation which eliminates (up to the two-body terms) the coupling between the collective and noncollective bosons. Unphysical states arising due to the violtion of the Pauli principle in the boson space are identified and removed within a suitable approximation. The method is applied to study the low-lying collective states of nuclei which are successfully described by the exactly solvable multilevel pairing Hamiltonian (Sn, Ni, Pb). 75 refs.; 8 figs

Decoupling, re-engaging

DEFF Research Database (Denmark)

Rose, Jeremy; Schlichter, Bjarne Rerup

2013-01-01

the life of a major project and the complex demands of managing those fluctuations. We investigate evolving trust relationships in a longitudinal case analysis of a large integrated hospital system implementation for the Faroe Islands. Trust relationships suffered various breakdowns, but the project...... was able to recover and eventually meet its goals. Based on concepts from Giddens’ later work on modernity, we develop two approaches for managing dynamic trust relationships in implementation projects: decoupling and re-engaging....... in the project is contingent upon many factors, is likely to vary over time and should not be taken for granted. Previous studies have identified the relationship between trust and project outcomes and suggested trust-building strategies but have largely ignored the dynamic quality of trust relations through...

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

International Nuclear Information System (INIS)

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 13 C-enriched glycine, alanine, and isoleucine have been substituted for the amino terminal valine of sperm whale myoglobin using semisynthetic techniques. 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 13 C-NMR relaxation data. The results suggest a strong possibility that concerted motions are important. Also, an increase in temperature from 32 0 C to 52 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

The ratio of acetate-to-glucose oxidation in astrocytes from a single 13C NMR spectrum of cerebral cortex.

Science.gov (United States)

Marin-Valencia, Isaac; Hooshyar, M Ali; Pichumani, Kumar; Sherry, A Dean; Malloy, Craig R

2015-01-01

The (13) C-labeling patterns in glutamate and glutamine from brain tissue are quite different after infusion of a mixture of (13) C-enriched glucose and acetate. Two processes contribute to this observation, oxidation of acetate by astrocytes but not neurons, and preferential incorporation of α-ketoglutarate into glutamate in neurons, and incorporation of α-ketoglutarate into glutamine in astrocytes. The acetate:glucose ratio, introduced previously for analysis of a single (13) C NMR spectrum, provides a useful index of acetate and glucose oxidation in the brain tissue. However, quantitation of relative substrate oxidation at the cell compartment level has not been reported. A simple mathematical method is presented to quantify the ratio of acetate-to-glucose oxidation in astrocytes, based on the standard assumption that neurons do not oxidize acetate. Mice were infused with [1,2-(13) C]acetate and [1,6-(13) C]glucose, and proton decoupled (13) C NMR spectra of cortex extracts were acquired. A fit of those spectra to the model indicated that (13) C-labeled acetate and glucose contributed approximately equally to acetyl-CoA (0.96) in astrocytes. As this method relies on a single (13) C NMR spectrum, it can be readily applied to multiple physiologic and pathologic conditions. Differences in (13) C labeling of brain glutamate and glutamine have been attributed to metabolic compartmentation. The acetate:glucose ratio, introduced for description of a (13) C NMR (nuclear magnetic resonance) spectrum, is an index of glucose and acetate oxidation in brain tissue. A simple mathematical method is presented to quantify the ratio of acetate-to-glucose oxidation in astrocytes from a single NMR spectrum. As kinetic analysis is not required, the method is readily applicable to analysis of tissue extracts. α-KG = alpha-ketoglutarate; CAC = citric acid cycle; GLN = glutamine; GLU = glutamate. © 2014 International Society for Neurochemistry.

Protected quantum computing: interleaving gate operations with dynamical decoupling sequences.

Science.gov (United States)

Zhang, Jingfu; Souza, Alexandre M; Brandao, Frederico Dias; Suter, Dieter

2014-02-07

Implementing precise operations on quantum systems is one of the biggest challenges for building quantum devices in a noisy environment. Dynamical decoupling attenuates the destructive effect of the environmental noise, but so far, it has been used primarily in the context of quantum memories. Here, we experimentally demonstrate a general scheme for combining dynamical decoupling with quantum logical gate operations using the example of an electron-spin qubit of a single nitrogen-vacancy center in diamond. We achieve process fidelities >98% for gate times that are 2 orders of magnitude longer than the unprotected dephasing time T2.

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

Science.gov (United States)

Paik, Younkee

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

On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water

Energy Technology Data Exchange (ETDEWEB)

Carof, Antoine; Salanne, Mathieu; Rotenberg, Benjamin, E-mail: benjamin.rotenberg@upmc.fr [Sorbonne Universités, UPMC Univ. Paris 06, CNRS, Laboratoire PHENIX, Case 51, 4 Place Jussieu, F-75005 Paris (France); Charpentier, Thibault [CEA, IRAMIS, NIMBE, LSDRM, UMR CEA-CNRS 3685, F-91191 Gif-sur-Yvette Cedex (France)

2015-11-21

Nuclear Magnetic Resonance (NMR) relaxation is sensitive to the local structure and dynamics around the probed nuclei. The Electric Field Gradient (EFG) is the key microscopic quantity to understand the NMR relaxation of quadrupolar ions, such as {sup 7}Li{sup +}, {sup 23}Na{sup +}, {sup 25}Mg{sup 2+}, {sup 35}Cl{sup −}, {sup 39}K{sup +}, or {sup 133}Cs{sup +}. Using molecular dynamics simulations, we investigate the statistical and dynamical properties of the EFG experienced by alkaline, alkaline Earth, and chloride ions at infinite dilution in water. Specifically, we analyze the effect of the ionic charge and size on the distribution of the EFG tensor and on the multi-step decay of its auto-correlation function. The main contribution to the NMR relaxation time arises from the slowest mode, with a characteristic time on the picosecond time scale. The first solvation shell of the ion plays a dominant role in the fluctuations of the EFG, all the more that the ion radius is small and its charge is large. We propose an analysis based on a simplified charge distribution around the ion, which demonstrates that the auto-correlation of the EFG, hence the NMR relaxation time, reflects primarily the collective translational motion of water molecules in the first solvation shell of the cations. Our findings provide a microscopic route to the quantitative interpretation of NMR relaxation measurements and open the way to the design of improved analytical theories for NMR relaxation for small ionic solutes, which should focus on water density fluctuations around the ion.

Natural relations and Appelquist-Carazzone decoupling theorem

International Nuclear Information System (INIS)

Grzadkowski, B.; Krawczyk, P.; Pokorski, S.

1984-01-01

It is pointed out that in some cases violation of the Appelquist-Carazzone decoupling theorem in spontaneously broken gauge theories is related to the presence in such theories of the so-called natural zeroth-order relations. In this context heavy-fermion effects in the Glashow-Salam-Weinberg model are discussed

NMR imaging

International Nuclear Information System (INIS)

Andrew, E.R.

1983-01-01

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

Decoupled simulations of offshore wind turbines with reduced rotor loads and aerodynamic damping

Directory of Open Access Journals (Sweden)

S. Schafhirt

2018-02-01

Full Text Available Decoupled load simulations are a computationally efficient method to perform a dynamic analysis of an offshore wind turbine. Modelling the dynamic interactions between rotor and support structure, especially the damping caused by the rotating rotor, is of importance, since it influences the structural response significantly and has a major impact on estimating fatigue lifetime. Linear damping is usually used for this purpose, but experimentally and analytically derived formulas to calculate an aerodynamic damping ratio often show discrepancies to measurement and simulation data. In this study decoupled simulation methods with reduced and full rotor loads are compared to an integrated simulation. The accuracy of decoupled methods is evaluated and an optimization is performed to obtain aerodynamic damping ratios for different wind speeds that provide the best results with respect to variance and equivalent fatigue loads at distinct output locations. Results show that aerodynamic damping is not linear, but it is possible to match desired output using decoupled models. Moreover, damping ratios obtained from the empirical study suggest that aerodynamic damping increases for higher wind speeds.

Power corrections from decoupling of the charm quark

Science.gov (United States)

Knechtli, Francesco; Korzec, Tomasz; Leder, Björn; Moir, Graham; Alpha Collaboration

2017-11-01

Decoupling of heavy quarks at low energies can be described by means of an effective theory as shown by S. Weinberg in Ref. [1]. We study the decoupling of the charm quark by lattice simulations. We simulate a model, QCD with two degenerate charm quarks. In this case the leading order term in the effective theory is a pure gauge theory. The higher order terms are proportional to inverse powers of the charm quark mass M starting at M-2. Ratios of hadronic scales are equal to their value in the pure gauge theory up to power corrections. We show, by precise measurements of ratios of scales defined from the Wilson flow, that these corrections are very small and that they can be described by a term proportional to M-2 down to masses in the region of the charm quark mass.

Improved Decoupling for 13C coil Arrays Using Non-Conventional Matching and Preamplifier Impedance

DEFF Research Database (Denmark)

Sanchez, Juan Diego; Johansen, Daniel Højrup; Hansen, Rie Beck

In this study, we describe a method to obtain improved preamplifier decoupling for receive-only coils. The method relies on the better decoupling obtained when coils are matched to an impedance higher than 50 . Preamplifiers with inductive imaginary impedance and low real impedance, increase...

NMR with generalized dynamics of spin and spatial coordinates

International Nuclear Information System (INIS)

Lee, Chang Jae.

1987-11-01

This work is concerned with theoretical and experimental aspects of the generalized dynamics of nuclear spin and spatial coordinates under magnetic-field pulses and mechanical motions. The main text begins with an introduction to the concept of ''fictitious'' interactions. A systematic method for constructing fictitious spin-1/2 operators is given. The interaction of spins with a quantized-field is described. The concept of the fictitious interactions under the irradiation of multiple pulses is utilized to design sequences for selectively averaging linear and bilinear operators. Relations between the low-field sequences and high-field iterative schemes are clarified. These relations and the transformation properties of the spin operators are exploited to develop schemes for heteronuclear decoupling of multi-level systems. The resulting schemes are evaluated for heteronuclear decoupling of a dilute spin-1/2 from a spin-1 in liquid crystal samples and from a homonuclear spin-1/2 pair in liquids. A relation between the spin and the spatial variables is discussed. The transformation properties of the spin operators are applied to spatial coordinates and utilized to develop methods for removing the orientational dependence responsible for line broadening in a powder sample. Elimination of the second order quadrupole effects, as well as the first order anisotropies is discussed. It is shown that various sources of line broadening can effectively be eliminated by spinning and/or hopping the sample about judiciously chosen axes along with appropriate radio-frequency pulse sequences

Benchmark of AC and DC Active Power Decoupling Circuits for Second-Order Harmonic Mitigation in Kilowatt-Scale Single-Phase Inverters

DEFF Research Database (Denmark)

Qin, Zian; Tang, Yi; Loh, Poh Chiang

2016-01-01

efficiency and high power density is identified and comprehensively studied, and the commercially available film capacitors, the circuit topologies, and the control strategies adopted for active power decoupling are all taken into account. Then, an adaptive decoupling voltage control method is proposed...... to further improve the performance of dc decoupling in terms of efficiency and reliability. The feasibility and superiority of the identified solution for active power decoupling together with the proposed adaptive decoupling voltage control method are finally verified by both the simulation and experimental......This paper presents the benchmark study of ac and dc active power decoupling circuits for second order harmonic mitigation in kW scale single-phase inverters. First of all, a brief comparison of recently reported active power decoupling circuits is given, and the best solution that can achieve high...

NMR-CT scanner

International Nuclear Information System (INIS)

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

1983-01-01

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

Fluorine dynamics in BaF2 superionic conductors investigated by NMR

International Nuclear Information System (INIS)

Gumann, Patryk

2008-01-01

In this work the dynamics of fluorine in solid-state electrolytes having BaF 2 -structure was investigated using three different NMR-methods: field cycling relaxometry, lineshape analysis, and static field gradient NMR. For this purpose a pure BaF 2 crystal, as well as crystals doped with trivalent impurities (LaF 3 ), were studied as a function of temperature. Using MAS NMR it was possible to identify two lines in Ba 0.9 La 0.1 F 2.1 having different chemical shift, and to refer them to the modified crystal structure. On this basis a model for the fluorine lineshape has been developed, taking into account three motional processes characterized by their correlation times. It includes jump diffusion of the fluorine ions among equivalent sites within two crystallographically distinct sublattices, and inter-lattice exchange processes. By measuring frequency and temperature-dependent spin lattice relaxation times, it was possible to gain information about fluorine dynamics on microscopic length scales. An attempt was also made to analyze the data for pure BaF 2 and low admixture concentration samples with a non-exponential correlation function. (orig.)

Ion Motion Stability in Asymmetric Surface Electrode Ion Traps

Science.gov (United States)

Shaikh, Fayaz; Ozakin, Arkadas

2010-03-01

Many recently developed designs of the surface electrode ion traps for quantum information processing have asymmetry built into their geometries. The asymmetry helps rotate the trap axes to angles with respect to electrode surface that facilitate laser cooling of ions but introduces a relative angle between the RF and DC fields and invalidates the classical stability analysis of the symmetric case for which the equations of motion are decoupled. For asymmetric case the classical motion of a single ion is given by a coupled, multi-dimensional version of Mathieu's equation. In this poster we discuss the stability diagram of asymmetric surface traps by performing an approximate multiple scale perturbation analysis of the coupled Mathieu equations, and validate the results with numerical simulations. After obtaining the stability diagram for the linear fields, we simulate the motion of an ion in a given asymmetric surface trap, utilizing a method-of-moments calculation of the electrode fields. We obtain the stability diagram and compare it with the ideal case to find the region of validity. Finally, we compare the results of our stability analysis to experiments conducted on a microfabricated asymmetric surface trap.

String-like cooperative motion in homogeneous melting.

Science.gov (United States)

Zhang, Hao; Khalkhali, Mohammad; Liu, Qingxia; Douglas, Jack F

2013-03-28

Despite the fundamental nature and practical importance of melting, there is still no generally accepted theory of this ubiquitous phenomenon. Even the earliest simulations of melting of hard discs by Alder and Wainwright indicated the active role of collective atomic motion in melting and here we utilize molecular dynamics simulation to determine whether these correlated motions are similar to those found in recent studies of glass-forming (GF) liquids and other condensed, strongly interacting, particle systems. We indeed find string-like collective atomic motion in our simulations of "superheated" Ni crystals, but other observations indicate significant differences from GF liquids. For example, we observe neither stretched exponential structural relaxation, nor any decoupling phenomenon, while we do find a boson peak, findings that have strong implications for understanding the physical origin of these universal properties of GF liquids. Our simulations also provide a novel view of "homogeneous" melting in which a small concentration of interstitial defects exerts a powerful effect on the crystal stability through their initiation and propagation of collective atomic motion. These relatively rare point defects are found to propagate down the strings like solitons, driving the collective motion. Crystal integrity remains preserved when the permutational atomic motions take the form of ring-like atomic exchanges, but a topological transition occurs at higher temperatures where the rings open to form linear chains similar in geometrical form and length distribution to the strings of GF liquids. The local symmetry breaking effect of the open strings apparently destabilizes the local lattice structure and precipitates crystal melting. The crystal defects are thus not static entities under dynamic conditions, such as elevated temperatures or material loading, but rather are active agents exhibiting a rich nonlinear dynamics that is not addressed in conventional "static

Decoupling control of vehicle chassis system based on neural network inverse system

Science.gov (United States)

Wang, Chunyan; Zhao, Wanzhong; Luan, Zhongkai; Gao, Qi; Deng, Ke

2018-06-01

Steering and suspension are two important subsystems affecting the handling stability and riding comfort of the chassis system. In order to avoid the interference and coupling of the control channels between active front steering (AFS) and active suspension subsystems (ASS), this paper presents a composite decoupling control method, which consists of a neural network inverse system and a robust controller. The neural network inverse system is composed of a static neural network with several integrators and state feedback of the original chassis system to approach the inverse system of the nonlinear systems. The existence of the inverse system for the chassis system is proved by the reversibility derivation of Interactor algorithm. The robust controller is based on the internal model control (IMC), which is designed to improve the robustness and anti-interference of the decoupled system by adding a pre-compensation controller to the pseudo linear system. The results of the simulation and vehicle test show that the proposed decoupling controller has excellent decoupling performance, which can transform the multivariable system into a number of single input and single output systems, and eliminate the mutual influence and interference. Furthermore, it has satisfactory tracking capability and robust performance, which can improve the comprehensive performance of the chassis system.

Anisotropic solutions by gravitational decoupling

Science.gov (United States)

Ovalle, J.; Casadio, R.; da Rocha, R.; Sotomayor, A.

2018-02-01

We investigate the extension of isotropic interior solutions for static self-gravitating systems to include the effects of anisotropic spherically symmetric gravitational sources by means of the gravitational decoupling realised via the minimal geometric deformation approach. In particular, the matching conditions at the surface of the star with the outer Schwarzschild space-time are studied in great detail, and we describe how to generate, from a single physically acceptable isotropic solution, new families of anisotropic solutions whose physical acceptability is also inherited from their isotropic parent.

Anisotropic solutions by gravitational decoupling

Energy Technology Data Exchange (ETDEWEB)

Ovalle, J. [Silesian University in Opava, Institute of Physics and Research Centre of Theoretical Physics and Astrophysics, Faculty of Philosophy and Science, Opava (Czech Republic); Universidad Simon Bolivar, Departamento de Fisica, Caracas (Venezuela, Bolivarian Republic of); Casadio, R. [Alma Mater Universita di Bologna, Dipartimento di Fisica e Astronomia, Bologna (Italy); Istituto Nazionale di Fisica Nucleare, Bologna (Italy); Rocha, R. da [Universidade Federal do ABC (UFABC), Centro de Matematica, Computacao e Cognicao, Santo Andre, SP (Brazil); Sotomayor, A. [Universidad de Antofagasta, Departamento de Matematicas, Antofagasta (Chile)

2018-02-15

We investigate the extension of isotropic interior solutions for static self-gravitating systems to include the effects of anisotropic spherically symmetric gravitational sources by means of the gravitational decoupling realised via the minimal geometric deformation approach. In particular, the matching conditions at the surface of the star with the outer Schwarzschild space-time are studied in great detail, and we describe how to generate, from a single physically acceptable isotropic solution, new families of anisotropic solutions whose physical acceptability is also inherited from their isotropic parent. (orig.)

NMR of lignins

Science.gov (United States)

John Ralph; Larry L. Landucci

2010-01-01

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

A Robust DC-Split-Capacitor Power Decoupling Scheme for Single-Phase Converter

DEFF Research Database (Denmark)

Yao, Wenli; Loh, Poh Chiang; Tang, Yi

2017-01-01

Instead of bulky electrolytic capacitors, active power decoupling circuit can be introduced to a single-phase converter for diverting second harmonic ripple away from its dc source or load. One possible circuit consists of a half-bridge and two capacitors in series for forming a dc-split capacitor......, instead of the usual single dc-link capacitor bank. Methods for regulating this power decoupler have earlier been developed, but almost always with equal capacitances assumed for forming the dc-split capacitor, even though it is not realistic in practice. The assumption should, hence, be evaluated more...... thoroughly, especially when it is shown in the paper that even a slight mismatch can render the power decoupling scheme ineffective and the IEEE 1547 standard to be breached. A more robust compensation scheme is, thus, needed for the dc-split capacitor circuit, as proposed and tested experimentally...

Mixed-time parallel evolution in multiple quantum NMR experiments: sensitivity and resolution enhancement in heteronuclear NMR

International Nuclear Information System (INIS)

Ying Jinfa; Chill, Jordan H.; Louis, John M.; Bax, Ad

2007-01-01

A new strategy is demonstrated that simultaneously enhances sensitivity and resolution in three- or higher-dimensional heteronuclear multiple quantum NMR experiments. The approach, referred to as mixed-time parallel evolution (MT-PARE), utilizes evolution of chemical shifts of the spins participating in the multiple quantum coherence in parallel, thereby reducing signal losses relative to sequential evolution. The signal in a given PARE dimension, t 1 , is of a non-decaying constant-time nature for a duration that depends on the length of t 2 , and vice versa, prior to the onset of conventional exponential decay. Line shape simulations for the 1 H- 15 N PARE indicate that this strategy significantly enhances both sensitivity and resolution in the indirect 1 H dimension, and that the unusual signal decay profile results in acceptable line shapes. Incorporation of the MT-PARE approach into a 3D HMQC-NOESY experiment for measurement of H N -H N NOEs in KcsA in SDS micelles at 50 o C was found to increase the experimental sensitivity by a factor of 1.7±0.3 with a concomitant resolution increase in the indirectly detected 1 H dimension. The method is also demonstrated for a situation in which homonuclear 13 C- 13 C decoupling is required while measuring weak H3'-2'OH NOEs in an RNA oligomer

Enhanced NMR signal detection of imino protons in RNA molecules containing 3' dangling nucleotides

International Nuclear Information System (INIS)

Amborski, Andrew N.; Johnson, Philip E.

2008-01-01

We present a method for improving the quality of nuclear magnetic resonance (NMR) spectra involving exchangeable protons near the base of the stem of RNA hairpin molecules. NMR spectra of five different RNA hairpins were compared. These hairpins consisted of a native RNA structure and four molecules each having different unpaired, or dangling, nucleotides at the 3' end. NMR experiments were acquired in water for each construct and the quality of the imino proton spectral regions were examined. The imino resonances near the base of the stem of the wild type RNA structure were not observed due to breathing motions. However, a significant increase in spectral quality for molecules with dangling 3' adenosine or guanosine nucleotides was observed, with imino protons detected in these constructs that were not observed in the wild type construct. A modest improvement in spectral quality was seen for the construct with a 3' unpaired uridine, whereas no significant improvement was observed for a 3' unpaired cytidine. This improvement in NMR spectral quality mirrors the increased thermodynamic stability observed for 3' unpaired nucleotides which is dependant on the stacking interactions of these nucleotides against the base of the stem. The use of a dangling 3' adenosine nucleotide represents an easy method to significantly improve the quality of NMR spectra of RNA molecules

Solid-state NMR analysis of membrane proteins and protein aggregates by proton detected spectroscopy

International Nuclear Information System (INIS)

Zhou, Donghua H.; Nieuwkoop, Andrew J.; Berthold, Deborah A.; Comellas, Gemma; Sperling, Lindsay J.; Tang, Ming; Shah, Gautam J.; Brea, Elliott J.; Lemkau, Luisel R.; Rienstra, Chad M.

2012-01-01

Solid-state NMR has emerged as an important tool for structural biology and chemistry, capable of solving atomic-resolution structures for proteins in membrane-bound and aggregated states. Proton detection methods have been recently realized under fast magic-angle spinning conditions, providing large sensitivity enhancements for efficient examination of uniformly labeled proteins. The first and often most challenging step of protein structure determination by NMR is the site-specific resonance assignment. Here we demonstrate resonance assignments based on high-sensitivity proton-detected three-dimensional experiments for samples of different physical states, including a fully-protonated small protein (GB1, 6 kDa), a deuterated microcrystalline protein (DsbA, 21 kDa), a membrane protein (DsbB, 20 kDa) prepared in a lipid environment, and the extended core of a fibrillar protein (α-synuclein, 14 kDa). In our implementation of these experiments, including CONH, CO(CA)NH, CANH, CA(CO)NH, CBCANH, and CBCA(CO)NH, dipolar-based polarization transfer methods have been chosen for optimal efficiency for relatively high protonation levels (full protonation or 100 % amide proton), fast magic-angle spinning conditions (40 kHz) and moderate proton decoupling power levels. Each H–N pair correlates exclusively to either intra- or inter-residue carbons, but not both, to maximize spectral resolution. Experiment time can be reduced by at least a factor of 10 by using proton detection in comparison to carbon detection. These high-sensitivity experiments are especially important for membrane proteins, which often have rather low expression yield. Proton-detection based experiments are expected to play an important role in accelerating protein structure elucidation by solid-state NMR with the improved sensitivity and resolution.

Medical applications of NMR imaging and NMR spectroscopy with stable isotopes. Summary

International Nuclear Information System (INIS)

Matwiyoff, N.A.

1983-01-01

The current status of NMR imaging and NMR spectroscopy are summarized. For the most part examples from the March 1983 Puerto Rico symposium are used to illustrate the utility of NMR in medicine. 18 refs., 5 figs

Medical applications of NMR imaging and NMR spectroscopy with stable isotopes. Summary

Energy Technology Data Exchange (ETDEWEB)

Matwiyoff, N.A.

1983-01-01

The current status of NMR imaging and NMR spectroscopy are summarized. For the most part examples from the March 1983 Puerto Rico symposium are used to illustrate the utility of NMR in medicine. 18 refs., 5 figs.

Multiple estimation channel decoupling and optimization method based on inverse system

Science.gov (United States)

Wu, Peng; Mu, Rongjun; Zhang, Xin; Deng, Yanpeng

2018-03-01

This paper addressed the intelligent autonomous navigation request of intelligent deformation missile, based on the intelligent deformation missile dynamics and kinematics modeling, navigation subsystem solution method and error modeling, and then focuses on the corresponding data fusion and decision fusion technology, decouples the sensitive channel of the filter input through the inverse system of design dynamics to reduce the influence of sudden change of the measurement information on the filter input. Then carrying out a series of simulation experiments, which verified the feasibility of the inverse system decoupling algorithm effectiveness.

Voltage Sags Ride-Through of Motion Sensorless Controlled PMSG for Wind Turbines

DEFF Research Database (Denmark)

Fatu, Marius; Lascu, Cristian; Andreescu, Gheorghe-Daniel

2007-01-01

This paper describes a variable-speed motion-sensorless permanent magnet synchronous generator (PMSG) control system for wind energy generation. The proposed system contains a PMSG connected to the grid by a back-to-back PWM inverter with bidirectional power flow, a line filter, and a transformer....... The control system employs PI current controllers with crosscoupling decoupling for both inverters, an active power controller, and a DC link voltage controller. The PMSG rotor speed without using emf integration, and the line voltage frequency are estimated by two PLL based observers. A Dmodule filter...

Two-dimensional NMR investigations of the dynamic conformations of phospholipids and liquid crystals

Energy Technology Data Exchange (ETDEWEB)

Hong, Mei [Univ. of California, Berkeley, CA (United States). Applied Science and Technology

1996-05-01

Two-dimensional 13C, 1H, and 31P nuclear magnetic resonance (NMR) techniques are developed and used to study molecular structure and dynamics in liquid-crystalline systems, primarily phospholipids and nematic liquid crystals. NMR spectroscopy characterizes molecular conformation in terms of orientations and distances of molecular segments. In anisotropically mobile systems, this is achieved by measuring motionally-averaged nuclear dipolar couplings and chemical shift anisotropies. The short-range couplings yield useful bond order parameters, while the long-range interactions constrain the overall conformation. In this work, techniques for probing proton dipolar local fields are further developed to obtain highlyresolved dipolar couplings between protons and rare spins. By exploiting variable-angle sample spinning techniques, orientation-sensitive NMR spectra are resolved according to sitespecific isotropic chemical shifts. Moreover, the signs and magnitudes of various short-range dipolar couplings are obtained. They are used in novel theoretical analyses that provide information about segmental orientations and their distributions. Such information is obtained in a model-independent fashion or with physically reasonable assumptions. The structural investigation of phospholipids is focused on the dynam

Method for decoupling error correction from privacy amplification

Energy Technology Data Exchange (ETDEWEB)

Lo, Hoi-Kwong [Department of Electrical and Computer Engineering and Department of Physics, University of Toronto, 10 King' s College Road, Toronto, Ontario, Canada, M5S 3G4 (Canada)

2003-04-01

In a standard quantum key distribution (QKD) scheme such as BB84, two procedures, error correction and privacy amplification, are applied to extract a final secure key from a raw key generated from quantum transmission. To simplify the study of protocols, it is commonly assumed that the two procedures can be decoupled from each other. While such a decoupling assumption may be valid for individual attacks, it is actually unproven in the context of ultimate or unconditional security, which is the Holy Grail of quantum cryptography. In particular, this means that the application of standard efficient two-way error-correction protocols like Cascade is not proven to be unconditionally secure. Here, I provide the first proof of such a decoupling principle in the context of unconditional security. The method requires Alice and Bob to share some initial secret string and use it to encrypt their communications in the error correction stage using one-time-pad encryption. Consequently, I prove the unconditional security of the interactive Cascade protocol proposed by Brassard and Salvail for error correction and modified by one-time-pad encryption of the error syndrome, followed by the random matrix protocol for privacy amplification. This is an efficient protocol in terms of both computational power and key generation rate. My proof uses the entanglement purification approach to security proofs of QKD. The proof applies to all adaptive symmetric methods for error correction, which cover all existing methods proposed for BB84. In terms of the net key generation rate, the new method is as efficient as the standard Shor-Preskill proof.

Method for decoupling error correction from privacy amplification

International Nuclear Information System (INIS)

Lo, Hoi-Kwong

2003-01-01

In a standard quantum key distribution (QKD) scheme such as BB84, two procedures, error correction and privacy amplification, are applied to extract a final secure key from a raw key generated from quantum transmission. To simplify the study of protocols, it is commonly assumed that the two procedures can be decoupled from each other. While such a decoupling assumption may be valid for individual attacks, it is actually unproven in the context of ultimate or unconditional security, which is the Holy Grail of quantum cryptography. In particular, this means that the application of standard efficient two-way error-correction protocols like Cascade is not proven to be unconditionally secure. Here, I provide the first proof of such a decoupling principle in the context of unconditional security. The method requires Alice and Bob to share some initial secret string and use it to encrypt their communications in the error correction stage using one-time-pad encryption. Consequently, I prove the unconditional security of the interactive Cascade protocol proposed by Brassard and Salvail for error correction and modified by one-time-pad encryption of the error syndrome, followed by the random matrix protocol for privacy amplification. This is an efficient protocol in terms of both computational power and key generation rate. My proof uses the entanglement purification approach to security proofs of QKD. The proof applies to all adaptive symmetric methods for error correction, which cover all existing methods proposed for BB84. In terms of the net key generation rate, the new method is as efficient as the standard Shor-Preskill proof

Decoupling Identification for Serial Two-Link Two-Inertia System

Science.gov (United States)

Oaki, Junji; Adachi, Shuichi

The purpose of our study is to develop a precise model by applying the technique of system identification for the model-based control of a nonlinear robot arm, under taking joint-elasticity into consideration. We previously proposed a systematic identification method, called “decoupling identification,” for a “SCARA-type” planar two-link robot arm with elastic joints caused by the Harmonic-drive® reduction gears. The proposed method serves as an extension of the conventional rigid-joint-model-based identification. The robot arm is treated as a serial two-link two-inertia system with nonlinearity. The decoupling identification method using link-accelerometer signals enables the serial two-link two-inertia system to be divided into two linear one-link two-inertia systems. The MATLAB®'s commands for state-space model estimation are utilized in the proposed method. Physical parameters such as motor inertias, link inertias, joint-friction coefficients, and joint-spring coefficients are estimated through the identified one-link two-inertia systems using a gray-box approach. This paper describes accuracy evaluations using the two-link arm for the decoupling identification method under introducing closed-loop-controlled elements and varying amplitude-setup of identification-input. Experimental results show that the identification method also works with closed-loop-controlled elements. Therefore, the identification method is applicable to a “PUMA-type” vertical robot arm under gravity.

A novel hybrid actuation mechanism based XY nanopositioning stage with totally decoupled kinematics

Science.gov (United States)

Zhu, Wu-Le; Zhu, Zhiwei; Guo, Ping; Ju, Bing-Feng

2018-01-01

This paper reports the design, analysis and testing of a parallel two degree-of-freedom piezo-actuated compliant stage for XY nanopositioning by introducing an innovative hybrid actuation mechanism. It mainly features the combination of two Scott-Russell and a half-bridge mechanisms for double-stage displacement amplification as well as moving direction modulation. By adopting the leaf-type double parallelogram (LTDP) structures at both input and output ends of the hybrid mechanism, the lateral stiffness and dynamic characteristics are significantly improved while the parasitic motions are greatly eliminated. The XY nanopositioning stage is constructed with two orthogonally configured hybrid mechanisms along with the LTDP mechanisms for totally decoupled kinematics at both input and output ends. An analytical model was established to describe the complete elastic deformation behavior of the stage, with further verification through the finite element simulation. Finally, experiments were implemented to comprehensively evaluate both the static and dynamic performances of the proposed stage. Closed-loop control of the piezoelectric actuators (PEA) by integrating strain gauges was also conducted to effectively eliminate the nonlinear hysteresis of the stage.

Benchmark of AC and DC active power decoupling circuits for second-order harmonic mitigation in kW-scale single-phase inverters

DEFF Research Database (Denmark)

Qin, Zian; Tang, Yi; Loh, Poh Chiang

2015-01-01

studied, where the commercially available film capacitors, circuit topologies, and control strategies for active power decoupling are all taken into account. Then, an adaptive decoupling voltage control method is proposed to further improve the performance of dc decoupling in terms of efficiency...... and reliability. The feasibility and superiority of the identified solution for active power decoupling together with the proposed adaptive decoupling voltage control method are finally verified by both the experimental results obtained on a 2 kW single-phase inverter.......This paper presents the benchmark study of ac and dc active power decoupling circuits for second-order harmonic mitigation in kW-scale single-phase inverters. First of all, the best solutions of active power decoupling to achieve high efficiency and power density are identified and comprehensively...

Proton NMR studies of functionalized nanoparticles in aqueous environments

Science.gov (United States)

Tataurova, Yulia Nikolaevna

in high-resolution NMR spectra. This technique is selective for protons on the surface organic functional groups due to their motional averaging in solution. In this study, 1H solution NMR spectroscopy was used to investigate the interface of the organic functional groups in D2O. The pKa for these functional groups covalently bound to the surface of nanoparticles was determined using an NMR-pH titration method based on the variation in the proton chemical shift for the alkyl group protons closest to the amine group with pH. The adsorption of toxic contaminants (chromate and arsenate anions) on the surface of functionalized silicalite-1 and mesoporous silica nanoparticles has been studied by 1H solution NMR spectroscopy. With this method, the surface bound contaminants are detected. The analysis of the intensity and position of these peaks allows quantitative assessment of the relative amounts of functional groups with adsorbed metal ions. These results demonstrate the sensitivity of solution NMR spectroscopy to the electronic environment and structure of the surface functional groups on porous nanomaterials.

1+1+2 gravitational perturbations on LRS class II spacetimes: decoupling gravito-electromagnetic tensor harmonic amplitudes

International Nuclear Information System (INIS)

Burston, R B

2008-01-01

This is the first in a series of papers which considers gauge-invariant and covariant gravitational perturbations on arbitrary vacuum locally rotationally symmetric (LRS) class II spacetimes. Ultimately, we derive four decoupled equations governing four specific combinations of the gravito-electromagnetic (GEM) 2-tensor harmonic amplitudes. We use the gauge-invariant and covariant 1+1+2 formalism which Clarkson and Barrett (2003 Class. Quantum Grav. 20 3855) developed for analysis of vacuum Schwarzschild perturbations. In particular we focus on the first-order 1+1+2 GEM system and use linear algebra techniques suitable for exploiting its structure. Consequently, we express the GEM system new 1+1+2 complex form by choosing new complex GEM tensors, which is conducive to decoupling. We then show how to derive a gauge-invariant and covariant decoupled equation governing a newly defined complex GEM 2-tensor. Finally, the GEM 2-tensor is expanded in terms of arbitrary tensor harmonics and linear algebra is used once again to decouple the system further into four real decoupled equations

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

International Nuclear Information System (INIS)

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

2009-01-01

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

Reliability-based optimal structural design by the decoupling approach

International Nuclear Information System (INIS)

Royset, J.O.; Der Kiureghian, A.; Polak, E.

2001-01-01

A decoupling approach for solving optimal structural design problems involving reliability terms in the objective function, the constraint set or both is discussed and extended. The approach employs a reformulation of each problem, in which reliability terms are replaced by deterministic functions. The reformulated problems can be solved by existing semi-infinite optimization algorithms and computational reliability methods. It is shown that the reformulated problems produce solutions that are identical to those of the original problems when the limit-state functions defining the reliability problem are affine. For nonaffine limit-state functions, approximate solutions are obtained by solving series of reformulated problems. An important advantage of the approach is that the required reliability and optimization calculations are completely decoupled, thus allowing flexibility in the choice of the optimization algorithm and the reliability computation method

Cladding technique for development of Ag-In-Cd decoupler

International Nuclear Information System (INIS)

Teshigawara, M.; Harada, M.; Saito, S.; Kikuchi, K.; Kogawa, H.; Ikeda, Y.; Kawai, M.; Kurishita, H.; Konashi, K.

2005-01-01

To develop a Ag (silver)-In (indium)-Cd (cadmium) alloy decoupler, a method is needed to bond the decoupler between two plates of the Al alloy (A6061-T6). We found that a better HIP condition was temperature, pressure and holding time at 803 K, 100 MPa and 1 h, respectively, for small test pieces (φ 22 mm in diam. x 5 mm in height). Especially, a sandwich case (a Ag-In plate with thickness of 0.5 mm between two Ag-Cd plates with thickness of 1.25 mm) gave easier (or better) bonding results. Though a hardened layer is found in the bonding layer, the rupture strength of the bonding layer is more than 30 MPa, which is higher than the design stress in our application

Real-time bilinear rotation decoupling in absorptive mode J-spectroscopy: Detecting low-intensity metabolite peak close to high-intensity metabolite peak with convenience

Science.gov (United States)

Verma, Ajay; Baishya, Bikash

2016-05-01

;Pure shift; NMR spectra display singlet peak per chemical site. Thus, high resolution is offered at the cost of valuable J-coupling information. In the present work, real-time BIRD (BIlinear Rotation Decoupling) is applied to the absorptive-mode 2D J-spectroscopy to provide pure shift spectrum in the direct dimension and J-coupling information in the indirect dimension. Quite often in metabolomics, proton NMR spectra from complex bio-fluids display tremendous signal overlap. Although conventional J-spectroscopy in principle overcomes this problem by separating the multiplet information from chemical shift information, however, only magnitude mode of the experiment is practical, sacrificing much of the potential high resolution that could be achieved. Few J-spectroscopy methods have been reported so far that produce high-resolution pure shift spectrum along with J-coupling information for crowded spectral regions. In the present work, high-quality J-resolved spectrum from important metabolomic mixture such as tissue extract from rat cortex is demonstrated. Many low-intensity metabolite peaks which are obscured by the broad dispersive tails from high-intensity metabolite peaks in regular magnitude mode J-spectrum can be clearly identified in real-time BIRD J-resolved spectrum. The general practice of removing such spectral overlap is tedious and time-consuming as it involves repeated sample preparation to change the pH of the tissue extract sample and subsequent spectra recording.

Non-polymeric asymmetric binary glass-formers. II. Secondary relaxation studied by dielectric, 2H NMR, and 31P NMR spectroscopy

Science.gov (United States)

Pötzschner, B.; Mohamed, F.; Bächer, C.; Wagner, E.; Lichtinger, A.; Bock, D.; Kreger, K.; Schmidt, H.-W.; Rössler, E. A.

2017-04-01

We investigate the secondary (β-) relaxations of an asymmetric binary glass former consisting of a spirobichroman derivative (SBC; Tg = 356 K) as the high-Tg component and the low-Tg component tripropyl phosphate (TPP; Tg = 134 K). The main relaxations are studied in Paper I [B. Pötzschner et al., J. Chem. Phys. 146, 164503 (2017)]. A high Tg contrast of ΔTg = 222 K is put into effect in a non-polymeric system. Component-selective studies are carried out by combining results from dielectric spectroscopy (DS) for mass concentrations cTPP ≥ 60% and those from different methods of 2H and 31P NMR spectroscopy. In the case of NMR, the full concentration range (10% ≤ cTPP ≤ 100%) is covered. The neat components exhibit a β-relaxation (β1 (SBC) and β2 (TPP)). The latter is rediscovered by DS in the mixtures for all concentrations with unchanged time constants. NMR spectroscopy identifies the β-relaxations as being alike to those in neat glasses. A spatially highly restricted motion with angular displacement below ±10° encompassing all molecules is involved. In the low temperature range, where TPP shows the typical 31P NMR echo spectra of the β2-process, very similar spectral features are observed for the (deuterated) SBC component by 2H NMR, in addition to its "own" β1-process observed at high temperatures. Apparently, the small TPP molecules enslave the large SBC molecules to perform a common hindered reorientation. The temperature dependence of the spin-lattice relaxation time of both components is the same and reveals an angular displacement of the SBC molecules somewhat smaller than that of TPP, though the time constants τβ2 are the same. Furthermore, T1(T) of TPP in the temperature region of the β2-process is absolutely the same as in the mixture TPP/polystyrene investigated previously. It appears that the manifestations of the β-process introduced by one component are essentially independent of the second component. Finally, at cTPP ≤ 20% one

Decoupling Principle Analysis and Development of a Parallel Three-Dimensional Force Sensor.

Science.gov (United States)

Zhao, Yanzhi; Jiao, Leihao; Weng, Dacheng; Zhang, Dan; Zheng, Rencheng

2016-09-15

In the development of the multi-dimensional force sensor, dimension coupling is the ubiquitous factor restricting the improvement of the measurement accuracy. To effectively reduce the influence of dimension coupling on the parallel multi-dimensional force sensor, a novel parallel three-dimensional force sensor is proposed using a mechanical decoupling principle, and the influence of the friction on dimension coupling is effectively reduced by making the friction rolling instead of sliding friction. In this paper, the mathematical model is established by combining with the structure model of the parallel three-dimensional force sensor, and the modeling and analysis of mechanical decoupling are carried out. The coupling degree (ε) of the designed sensor is defined and calculated, and the calculation results show that the mechanical decoupling parallel structure of the sensor possesses good decoupling performance. A prototype of the parallel three-dimensional force sensor was developed, and FEM analysis was carried out. The load calibration and data acquisition experiment system are built, and then calibration experiments were done. According to the calibration experiments, the measurement accuracy is less than 2.86% and the coupling accuracy is less than 3.02%. The experimental results show that the sensor system possesses high measuring accuracy, which provides a basis for the applied research of the parallel multi-dimensional force sensor.

Note: Decoupling design for high frequency piezoelectric ultrasonic transducers with their clamping connections

Energy Technology Data Exchange (ETDEWEB)

Wang, F. J., E-mail: wangfujun@tju.edu.cn; Liang, C. M.; Tian, Y. L.; Zhao, X. Y.; Zhang, D. W. [Tianjin Key Laboratory of Equipment Design and Manufacturing Technology, School of Mechanical Engineering, Tianjin University, Tianjin 300072 (China); Zhang, H. J. [Tianjin Key Laboratory of Modern Mechatronics Equipment Technology, School of Mechanical Engineering, Tianjin Polytechnic University, Tianjin 300387 (China)

2015-12-15

This work presents the flexure-mechanism based decoupling design between high frequency piezoelectric ultrasonic transducers and their clamping connections to improve ultrasonic energy transmission efficiency. The ring, prismatic beam, and circular notched hinge based flanges were presented, and the crucial geometric dimensions of the transducers with the flexure decoupling flanges were determined. Finite element analysis (FEA) was carried out to investigate the dynamic characteristics of the transducers. Finally, experiments were conducted to examine and verify the effects of the proposed decoupling flanges. FEA and experimental results show that smaller frequency deviations and larger tip displacement amplitudes have been achieved by using the transducers with the flexure flanges compared with the transducer with a rigid ring-type flange, and thus the ultrasonic transmission efficiency can be improved through the flexure flanges.

Decoupled pelvis adjustment to induce lumbar motion: A technique that controls low back load in sitting

NARCIS (Netherlands)

van Geffen, P.; Reenalda, Jasper; Veltink, Petrus H.; Koopman, Hubertus F.J.M.

Static sitting in confined settings have been associated with low back pain in sedentary occupations such as office works and car driving. To prevent lumbar discomfort in prolonged static sitting, periodic motion of the lumbar spine is needed. Because the pelvis forms the basis for lumbar spine

Fluorine dynamics in BaF{sub 2} superionic conductors investigated by NMR

Energy Technology Data Exchange (ETDEWEB)

Gumann, Patryk

2008-07-01

In this work the dynamics of fluorine in solid-state electrolytes having BaF{sub 2}-structure was investigated using three different NMR-methods: field cycling relaxometry, lineshape analysis, and static field gradient NMR. For this purpose a pure BaF{sub 2} crystal, as well as crystals doped with trivalent impurities (LaF{sub 3}), were studied as a function of temperature. Using MAS NMR it was possible to identify two lines in Ba{sub 0.9}La{sub 0.1}F{sub 2.1} having different chemical shift, and to refer them to the modified crystal structure. On this basis a model for the fluorine lineshape has been developed, taking into account three motional processes characterized by their correlation times. It includes jump diffusion of the fluorine ions among equivalent sites within two crystallographically distinct sublattices, and inter-lattice exchange processes. By measuring frequency and temperature-dependent spin lattice relaxation times, it was possible to gain information about fluorine dynamics on microscopic length scales. An attempt was also made to analyze the data for pure BaF{sub 2} and low admixture concentration samples with a non-exponential correlation function. (orig.)

NMR imaging and pharmaceutical sciences

International Nuclear Information System (INIS)

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

1986-01-01

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

East Asia in World Trade: The Decoupling Fallacy, Crisis and Policy Challenges

OpenAIRE

Prema-chandra Athukorala; Archanun Kohpaiboon

2010-01-01

This paper examines the export experience of China and other East Asian economies in the aftermaths of the global financial crisis against the backdrop of pre-crisis trade patterns. The analysis is motivated by the ‘decoupling' thesis, which was a popular theme in the Asian policy circles in the lead-up to the onset of the recent financial crisis, and aims to probe three key issues: Was the East Asian trade integration story that underpinned the decoupling thesis simply a statistical artifact...

One-Shot Decoupling and Page Curves from a Dynamical Model for Black Hole Evaporation.

Science.gov (United States)

Brádler, Kamil; Adami, Christoph

2016-03-11

One-shot decoupling is a powerful primitive in quantum information theory and was hypothesized to play a role in the black hole information paradox. We study black hole dynamics modeled by a trilinear Hamiltonian whose semiclassical limit gives rise to Hawking radiation. An explicit numerical calculation of the discretized path integral of the S matrix shows that decoupling is exact in the continuous limit, implying that quantum information is perfectly transferred from the black hole to radiation. A striking consequence of decoupling is the emergence of an output radiation entropy profile that follows Page's prediction. We argue that information transfer and the emergence of Page curves is a robust feature of any multilinear interaction Hamiltonian with a bounded spectrum.

Decoupling - past trends and prospects for the future

International Nuclear Information System (INIS)

Azar, Christian; Holmberg, John; Karlsson, Sten

2002-05-01

There are widespread demands in society for a de materialization or decoupling of economic growth from environmental impact. Calls are being made for eco-efficiency and/or an improvement of resource efficiency by a factor of 10. At the same time, some analysts claim there is an environmental Kuznet's curve that supposedly implies a fall in environmental pressure, as we get richer. An improvement in the environmental situation has already been observed in many cases, but there are also many areas where the situation is deteriorating. The purpose of this report is to summarize some key trends of energy and material use over time in both developing and developed countries. We have focused on Sweden, the EU, Japan and the USA as well as China, India and Brazil. The main findings in this paper can be summarized as follows: Absolute emissions of CO 2 have been increasing in most countries and periods studied. Some countries have experienced periods with constant or even falling emissions, but this is the exception rather than the rule, and it has been triggered by oil crises or economic recessions. In order to stabilize atmospheric CO 2 concentrations, CO 2 emissions have to be decoupled much more rapidly than has been the case in the past, and it is extremely unlikely that this will happen by itself. There was some decoupling of CO 2 emissions from GDP in the major economies of the world from 1970 to 1998 in the EU, Japan and the US as well as in some major developing countries such as China, although India actually increased its emissions over GDP by 1.4 per cent/yr over this period. The drop in CO 2 intensity has been prompted by some decoupling of energy from GDP and CO 2 from energy, the latter being a consequence of an increased use of natural gas and nuclear power. In the South, fossil CO 2 per energy tends to increase from rather low levels. With industrialization, the proportion of biomass drops and the proportion of fossil energy rises in the energy supply mix

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

Czech Academy of Sciences Publication Activity Database

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

2015-01-01

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

Coupling and decoupling of the accelerating units for pulsed synchronous linear accelerator

Science.gov (United States)

Shen, Yi; Liu, Yi; Ye, Mao; Zhang, Huang; Wang, Wei; Xia, Liansheng; Wang, Zhiwen; Yang, Chao; Shi, Jinshui; Zhang, Linwen; Deng, Jianjun

2017-12-01

A pulsed synchronous linear accelerator (PSLA), based on the solid-state pulse forming line, photoconductive semiconductor switch, and high gradient insulator technologies, is a novel linear accelerator. During the prototype PSLA commissioning, the energy gain of proton beams was found to be much lower than expected. In this paper, the degradation of the energy gain is explained by the circuit and cavity coupling effect of the accelerating units. The coupling effects of accelerating units are studied, and the circuit topologies of these two kinds of coupling effects are presented. Two methods utilizing inductance and membrane isolations, respectively, are proposed to reduce the circuit coupling effects. The effectiveness of the membrane isolation method is also supported by simulations. The decoupling efficiency of the metal drift tube is also researched. We carried out the experiments on circuit decoupling of the multiple accelerating cavity. The result shows that both circuit decoupling methods could increase the normalized voltage.

In situ measurement of magnesium carbonate formation from CO2 using static high-pressure and -temperature 13C NMR.

Science.gov (United States)

Surface, J Andrew; Skemer, Philip; Hayes, Sophia E; Conradi, Mark S

2013-01-02

We explore a new in situ NMR spectroscopy method that possesses the ability to monitor the chemical evolution of supercritical CO(2) in relevant conditions for geological CO(2) sequestration. As a model, we use the fast reaction of the mineral brucite, Mg(OH)(2), with supercritical CO(2) (88 bar) in aqueous conditions at 80 °C. The in situ conversion of CO(2) into metastable and stable carbonates is observed throughout the reaction. After more than 58 h of reaction, the sample was depressurized and analyzed using in situ Raman spectroscopy, where the laser was focused on the undisturbed products through the glass reaction tube. Postreaction, ex situ analysis was performed on the extracted and dried products using Raman spectroscopy, powder X-ray diffraction, and magic-angle spinning (1)H-decoupled (13)C NMR. These separate methods of analysis confirmed a spatial dependence of products, possibly caused by a gradient of reactant availability, pH, and/or a reaction mechanism that involves first forming hydroxy-hydrated (basic, hydrated) carbonates that convert to the end-product, anhydrous magnesite. This carbonation reaction illustrates the importance of static (unmixed) reaction systems at sequestration-like conditions.

The Circuit-Level Decoupling Modulation Strategy for Three-Level Neutral-Point-Clamped (TL-NPC) Inverter

DEFF Research Database (Denmark)

Zhang, Zhe; Thomsen, Ole Cornelius; Andersen, Michael A. E.

2011-01-01

In this paper, a circuit-level decoupling modulation strategy is proposed for the three-level (TL) neutral-point-clamped (NPC) inverters. With the proposed modulation scheme, the TL-NPC inverter can be decoupled into two three-level Buck converters in each defined operating section, which makes...

Decoupling of charm beyond leading order

OpenAIRE

Knechtli, Francesco; Korzec, Tomasz; Leder, Björn; Moir, Graham

2017-01-01

We study the effective theory of decoupling of a charm quark at low energies. We do this by simulating a model, QCD with two mass-degenerate charm quarks. At leading order the effective theory is a pure gauge theory. By computing ratios of hadronic scales we have direct access to the power corrections in the effective theory. We show that these corrections follow the expected leading behavior, which is quadratic in the inverse charm quark mass.

A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters

Czech Academy of Sciences Publication Activity Database

Dračínský, Martin; Hodgkinson, P.

2013-01-01

Roč. 15, č. 43 (2013), s. 8705-8712 ISSN 1466-8033 Grant - others:Seventh Framework Programme of the European Union(XE) FP7-299242 People Institutional support: RVO:61388963 Keywords : molecular dynamics * DFT calculations * NMR spectroscopy Subject RIV: CC - Organic Chemistry Impact factor: 3.858, year: 2013

Empirical research on decoupling relationship between energy-related carbon emission and economic growth in Guangdong province based on extended Kaya identity.

Science.gov (United States)

Wang, Wenxiu; Kuang, Yaoqiu; Huang, Ningsheng; Zhao, Daiqing

2014-01-01

The decoupling elasticity decomposition quantitative model of energy-related carbon emission in Guangdong is established based on the extended Kaya identity and Tapio decoupling model for the first time, to explore the decoupling relationship and its internal mechanism between energy-related carbon emission and economic growth in Guangdong. Main results are as follows. (1) Total production energy-related carbon emissions in Guangdong increase from 4128 × 10⁴ tC in 1995 to 14396 × 10⁴ tC in 2011. Decoupling elasticity values of energy-related carbon emission and economic growth increase from 0.53 in 1996 to 0.85 in 2011, and its decoupling state turns from weak decoupling in 1996-2004 to expansive coupling in 2005-2011. (2) Land economic output and energy intensity are the first inhibiting factor and the first promoting factor to energy-related carbon emission decoupling from economic growth, respectively. The development speeds of land urbanization and population urbanization, especially land urbanization, play decisive roles in the change of total decoupling elasticity values. (3) Guangdong can realize decoupling of energy-related carbon emission from economic growth effectively by adjusting the energy mix and industrial structure, coordinating the development speed of land urbanization and population urbanization effectively, and strengthening the construction of carbon sink.

A Decoupling Control Method for Shunt Hybrid Active Power Filter Based on Generalized Inverse System

Directory of Open Access Journals (Sweden)

Xin Li

2017-01-01

Full Text Available In this paper, a novel decoupling control method based on generalized inverse system is presented to solve the problem of SHAPF (Shunt Hybrid Active Power Filter possessing the characteristics of 2-input-2-output nonlinearity and strong coupling. Based on the analysis of operation principle, the mathematical model of SHAPF is firstly built, which is verified to be invertible using interactor algorithm; then the generalized inverse system of SHAPF is obtained to connect in series with the original system so that the composite system is decoupled under the generalized inverse system theory. The PI additional controller is finally designed to control the decoupled 1-order pseudolinear system to make it possible to adjust the performance of the subsystem. The simulation results demonstrated by MATLAB show that the presented generalized inverse system strategy can realise the dynamic decoupling of SHAPF. And the control system has fine dynamic and static performance.

Decoupling and Decomposition Analysis of Carbon Emissions from Industry: A Case Study from China

Directory of Open Access Journals (Sweden)

Qiang Wang

2016-10-01

Full Text Available China has overtaken the United States as the world’s largest producer of carbon dioxide, with industrial carbon emissions (ICE accounting for approximately 65% of the country’s total emissions. Understanding the ICE decoupling patterns and factors influencing the decoupling status is a prerequisite for balancing economic growth and carbon emissions. This paper provides an overview of ICE based on decoupling elasticity and the Tapio decoupling model. Furthermore, the study identifies the factors contributing to ICE changes in China, using the Kaya identity and Log Mean Divisia Index (LMDI techniques. Based on the effects and contributions of ICE, we close with a number of recommendations. The results revealed a significant upward trend of ICE during the study period 1994 to 2013, with a total amount of 11,147 million tons. Analyzing the decoupling relationship indicates that “weak decoupling” and “expansive decoupling” were the main states during the study period. The decomposition analysis showed that per capita wealth associated with industrial outputs and energy intensity are the main driving force of ICE, while energy intensity of industrial output and energy structure are major determinants for ICE reduction. The largest contributing cumulative effect to ICE is per capita wealth, at 1.23 in 2013. This factor is followed by energy intensity, with a contributing cumulative effect of −0.32. The cumulative effects of energy structure and population are relatively small, at 0.01 and 0.08, respectively.

NMR signals within the generalized Langevin model for fractional Brownian motion

Science.gov (United States)

Lisý, Vladimír; Tóthová, Jana

2018-03-01

The methods of Nuclear Magnetic Resonance belong to the best developed and often used tools for studying random motion of particles in different systems, including soft biological tissues. In the long-time limit the current mathematical description of the experiments allows proper interpretation of measurements of normal and anomalous diffusion. The shorter-time dynamics is however correctly considered only in a few works that do not go beyond the standard memoryless Langevin description of the Brownian motion (BM). In the present work, the attenuation function S (t) for an ensemble of spin-bearing particles in a magnetic-field gradient, expressed in a form applicable for any kind of stationary stochastic dynamics of spins with or without a memory, is calculated in the frame of the model of fractional BM. The solution of the model for particles trapped in a harmonic potential is obtained in an exceedingly simple way and used for the calculation of S (t). In the limit of free particles coupled to a fractal heat bath, the results compare favorably with experiments acquired in human neuronal tissues. The effect of the trap is demonstrated by introducing a simple model for the generalized diffusion coefficient of the particle.

Theory of NMR probe design

International Nuclear Information System (INIS)

Schnall, M.D.

1988-01-01

The NMR probe is the intrinsic part of the NMR system which allows transmission of a stimulus to a sample and the reception of a resulting signal from a sample. NMR probes are used in both imaging and spectroscopy. Optimal probe design is important to the production of adequate signal/moise. It is important for anyone using NMR techniques to understand how NMR probes work and how to optimize probe design

Decoupled Multicamera Sensing for Flexible View Generation

Directory of Open Access Journals (Sweden)

Vivek K. Singh

2016-01-01

Full Text Available Any sensing paradigm has three important components, namely, the actor, the sensor, and the environment. Traditionally, the sensors have been attached to either the actor or the environment. This restricts the kind of sensing that can be undertaken. We study a newer decoupled sensing paradigm, which separates the sensors from both the actor and the environment and tremendously increases the flexibility with which the scenes can be viewed. For example, instead of showing just one view, “how the environment sees the actor” or “how the actor sees the environment,” a viewer can choose to see either one or both of these views and even choose to see the scene from any desired position in any desired direction. We describe a methodology using mobile autonomous sensors to undertake such decoupled sensing and study the feasible number as well as the placement of such sensors. Also, we describe how the sensors can coordinate their movements around a moving actor so as to continue capturing the required views with minimum overall cost. The practical results obtained demonstrate the viability of the proposed approach.

Power decoupling method for single phase differential buck converter

DEFF Research Database (Denmark)

Yao, Wenli; Tang, Yi; Zhang, Xiaobin

2015-01-01

inverter to improve the dc link power quality, and an improved active power decoupling method is proposed to achieve ripple power reduction for both AC-DC and DC-AC conversions. The ripple energy storage is realized by the filter capacitors, which are connected between the output terminal and the negative...... generation technique is proposed to provide accurate ripple power compensation, and closed-loop controllers are also designed based on small signal models. The effectiveness of this power decoupling method is verified by detailed simulation studies as well as laboratory prototype experimental results....... dc bus. By properly controlling the differential mode voltage of the capacitors, it is possible to transfer desired energy between the DC port and AC port. The common mode voltage is controlled in such a way that the ripple power on the dc side will be reduced. Furthermore, an autonomous reference...

Maximizing biodiversity co-benefits under REDD+: a decoupled approach

International Nuclear Information System (INIS)

Potts, Matthew D; Kelley, Lisa C; Doll, Hannah M

2013-01-01

Current debates on biodiversity co-benefits under REDD+ are marked by considerable ambiguity and contention. Nevertheless, REDD+ continues to represent one of the most important opportunities for global biodiversity conservation, and the question of how best to achieve biodiversity co-benefits remains an important one. Thus far, most biodiversity conservation in the context of REDD+ is predicated on the notion that services are co-located on a landscape. In contrast, this letter argues that decoupling biodiversity and carbon services on a landscape through national-level planning is a better approach to biodiversity conservation under REDD+. We discuss the fundamental ecological differences between the two services and use principles of resource economics to demonstrate that a decoupled approach will be more efficient, more flexible, and better able to mobilize sufficient finance for biodiversity conservation than a coupled approach. (letter)

Maximizing biodiversity co-benefits under REDD+: a decoupled approach

Science.gov (United States)

Potts, Matthew D.; Kelley, Lisa C.; Doll, Hannah M.

2013-06-01

Current debates on biodiversity co-benefits under REDD+ are marked by considerable ambiguity and contention. Nevertheless, REDD+ continues to represent one of the most important opportunities for global biodiversity conservation, and the question of how best to achieve biodiversity co-benefits remains an important one. Thus far, most biodiversity conservation in the context of REDD+ is predicated on the notion that services are co-located on a landscape. In contrast, this letter argues that decoupling biodiversity and carbon services on a landscape through national-level planning is a better approach to biodiversity conservation under REDD+. We discuss the fundamental ecological differences between the two services and use principles of resource economics to demonstrate that a decoupled approach will be more efficient, more flexible, and better able to mobilize sufficient finance for biodiversity conservation than a coupled approach.

Temperature effects on chemical structure and motion in coal. Final report

Energy Technology Data Exchange (ETDEWEB)

Maciel, G.E.

1996-09-30

The objective of this project was to apply recently developed, state-of-the-art nuclear magnetic resonance (NMR) techniques to examine in situ changes in the chemical structure and molecular/macromolecular motion in coal as the temperature is increased above room temperature. Although alterations in the chemical structure of coal have been studied previously by {sup 13}C NMR, using quenched samples, the goal of this project was to examine these chemical structural changes, and changes in molecular/macromolecular mobility that may precede or accompany the chemical changes, at elevated temperatures, using modern {sup 13}C and {sup 1}H NMR techniques, especially {sup 1}H dipolar-dephasing techniques and related experiments pioneered in the laboratory for examining pyridine-saturated coals. This project consisted of the following four primary segments and related efforts on matters relevant to the first four tasks. (1) {sup 1}H NMR characterization of coal structure and mobility as a function of temperature variation over a temperature range (30--240 C) for which substantial chemical transformations were not anticipated. (2) {sup 1}H NMR characterization of coal structure, mobility and conversion as a function of temperature variation over a temperature range (240--500 C) for which chemical transformations of coal are known to occur. (3) {sup 13}C NMR investigation of coal structure/mobility as a function of temperature over a temperature range (30--240 C) for which substantial chemical transformations were not anticipated. (4) {sup 13}C NMR investigation of coal structure, dynamics and conversion as a function of temperature variation over a range (240--500 C) for which chemical transformations of coal are known to occur. (5) Related matters relevant to the first four tasks: (a) {sup 1}H CRAMPS NMR characterization of oil shales and their kerogen concentrates; and (b) improved quantitation in {sup 13}C MAS characterization of coals.

Simulation of disturbance rejection control of half-car active suspension system using active disturbance rejection control with decoupling transformation

Science.gov (United States)

Hasbullah, Faried; Faris, Waleed F.

2017-12-01

In recent years, Active Disturbance Rejection Control (ADRC) has become a popular control alternative due to its easy applicability and robustness to varying processes. In this article, ADRC with input decoupling transformation (ADRC-IDT) is proposed to improve ride comfort of a vehicle with an active suspension system using half-car model. The ride performance of the ADRC-IDT is evaluated and compared with decentralized ADRC control as well as the passive system. Simulation results show that both ADRC and ADRC-IDT manage to appreciably reduce body accelerations and able to cope well with varying conditions typically encountered in an active suspension system. Also, it is sufficient to control only the body motions with both active controllers to improve ride comfort while maintaining good road holding and small suspension working space.

Cross-modal decoupling in temporal attention.

Science.gov (United States)

Mühlberg, Stefanie; Oriolo, Giovanni; Soto-Faraco, Salvador

2014-06-01

Prior studies have repeatedly reported behavioural benefits to events occurring at attended, compared to unattended, points in time. It has been suggested that, as for spatial orienting, temporal orienting of attention spreads across sensory modalities in a synergistic fashion. However, the consequences of cross-modal temporal orienting of attention remain poorly understood. One challenge is that the passage of time leads to an increase in event predictability throughout a trial, thus making it difficult to interpret possible effects (or lack thereof). Here we used a design that avoids complete temporal predictability to investigate whether attending to a sensory modality (vision or touch) at a point in time confers beneficial access to events in the other, non-attended, sensory modality (touch or vision, respectively). In contrast to previous studies and to what happens with spatial attention, we found that events in one (unattended) modality do not automatically benefit from happening at the time point when another modality is expected. Instead, it seems that attention can be deployed in time with relative independence for different sensory modalities. Based on these findings, we argue that temporal orienting of attention can be cross-modally decoupled in order to flexibly react according to the environmental demands, and that the efficiency of this selective decoupling unfolds in time. © 2014 Federation of European Neuroscience Societies and John Wiley & Sons Ltd.

Decoupling capabilities of split-loop resonator structure for 7 Tesla MRI surface array coils

Science.gov (United States)

Hurshkainen, A.; Kurdjumov, S.; Simovski, C.; Glybovski, S.; Melchakova, I.; van den Berg, C. A. T.; Raaijmakers, A.; Belov, P.

2017-09-01

In this work we studied electromagnetic properties of one-dimentional periodic structures composed of split-loop res-onators (SLRs) and investigated their capabilities in decoupling of two dipole antennas for full-body magnetic resonance imaging (MRI). Two different finite structures comprising a single-SLR and a double-SLR constitutive elements were studied. Numerical simulations of the structures were performed to evaluate their decoupling capabilities. As it was demonstrated two dipole antennas equipped with either a single or a double-SLR structure exhibit high isolation even for an electrically short distance between the dipoles. Double-SLR structure while dramatically improving isolation of the dipoles keeps the field created by each of the decoupled dipoles comparable with one of a single dipole inside the target area.

Delayed Antiwindup Control Using a Decoupling Structure

Directory of Open Access Journals (Sweden)

Huawei Zhu

2013-01-01

Full Text Available This paper investigates the antiwindup (AW control problem for plants with input saturation. The AW compensator is not activated as soon as input saturation occurs as usual. A delayed decoupling structure is first proposed. Then, appropriate linear matrix inequalities (LMIs are developed to determine a plant-order AW compensator. Effectiveness of the presented AW technique is illustrated by a fighter aircraft model.

Gauge symmetry from decoupling

Directory of Open Access Journals (Sweden)

C. Wetterich

2017-02-01

Full Text Available Gauge symmetries emerge from a redundant description of the effective action for light degrees of freedom after the decoupling of heavy modes. This redundant description avoids the use of explicit constraints in configuration space. For non-linear constraints the gauge symmetries are non-linear. In a quantum field theory setting the gauge symmetries are local and can describe Yang–Mills theories or quantum gravity. We formulate gauge invariant fields that correspond to the non-linear light degrees of freedom. In the context of functional renormalization gauge symmetries can emerge if the flow generates or preserves large mass-like terms for the heavy degrees of freedom. They correspond to a particular form of gauge fixing terms in quantum field theories.

nmrML: A Community Supported Open Data Standard for the Description, Storage, and Exchange of NMR Data.

Science.gov (United States)

Schober, Daniel; Jacob, Daniel; Wilson, Michael; Cruz, Joseph A; Marcu, Ana; Grant, Jason R; Moing, Annick; Deborde, Catherine; de Figueiredo, Luis F; Haug, Kenneth; Rocca-Serra, Philippe; Easton, John; Ebbels, Timothy M D; Hao, Jie; Ludwig, Christian; Günther, Ulrich L; Rosato, Antonio; Klein, Matthias S; Lewis, Ian A; Luchinat, Claudio; Jones, Andrew R; Grauslys, Arturas; Larralde, Martin; Yokochi, Masashi; Kobayashi, Naohiro; Porzel, Andrea; Griffin, Julian L; Viant, Mark R; Wishart, David S; Steinbeck, Christoph; Salek, Reza M; Neumann, Steffen

2018-01-02

NMR is a widely used analytical technique with a growing number of repositories available. As a result, demands for a vendor-agnostic, open data format for long-term archiving of NMR data have emerged with the aim to ease and encourage sharing, comparison, and reuse of NMR data. Here we present nmrML, an open XML-based exchange and storage format for NMR spectral data. The nmrML format is intended to be fully compatible with existing NMR data for chemical, biochemical, and metabolomics experiments. nmrML can capture raw NMR data, spectral data acquisition parameters, and where available spectral metadata, such as chemical structures associated with spectral assignments. The nmrML format is compatible with pure-compound NMR data for reference spectral libraries as well as NMR data from complex biomixtures, i.e., metabolomics experiments. To facilitate format conversions, we provide nmrML converters for Bruker, JEOL and Agilent/Varian vendor formats. In addition, easy-to-use Web-based spectral viewing, processing, and spectral assignment tools that read and write nmrML have been developed. Software libraries and Web services for data validation are available for tool developers and end-users. The nmrML format has already been adopted for capturing and disseminating NMR data for small molecules by several open source data processing tools and metabolomics reference spectral libraries, e.g., serving as storage format for the MetaboLights data repository. The nmrML open access data standard has been endorsed by the Metabolomics Standards Initiative (MSI), and we here encourage user participation and feedback to increase usability and make it a successful standard.

Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR.

Science.gov (United States)

van der Schot, Gijs; Bonvin, Alexandre M J J

2015-08-01

We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on unassigned NOE lists (Huang et al. in J Am Chem Soc 127:1665-1674, 2005b, doi: 10.1021/ja047109h). We compare the original submissions using a previous version of the server based on Rosetta version 2.6 with recalculated targets using the new R3FP fragment picker for fragment selection and implementing a new annotation of prediction reliability (van der Schot et al. in J Biomol NMR 57:27-35, 2013, doi: 10.1007/s10858-013-9762-6), both implemented in the CS-Rosetta3 WeNMR server. In this second round of CASD-NMR, the WeNMR CS-Rosetta server has demonstrated a much better performance than in the first round since only converged targets were submitted. Further, recalculation of all CASD-NMR targets using the new version of the server demonstrates that our new annotation of prediction quality is giving reliable results. Predictions annotated as weak are often found to provide useful models, but only for a fraction of the sequence, and should therefore only be used with caution.

Randomized dynamical decoupling strategies and improved one-way key rates for quantum cryptography

Energy Technology Data Exchange (ETDEWEB)

Kern, Oliver

2009-05-25

The present thesis deals with various methods of quantum error correction. It is divided into two parts. In the first part, dynamical decoupling methods are considered which have the task of suppressing the influence of residual imperfections in a quantum memory. Such imperfections might be given by couplings between the finite dimensional quantum systems (qudits) constituting the quantum memory, for instance. The suppression is achieved by altering the dynamics of an imperfect quantum memory with the help of a sequence of local unitary operations applied to the qudits. Whereas up to now the operations of such decoupling sequences have been constructed in a deterministic fashion, strategies are developed in this thesis which construct the operations by random selection from a suitable set. Formulas are derived which estimate the average performance of such strategies. As it turns out, randomized decoupling strategies offer advantages and disadvantages over deterministic ones. It is possible to benefit from the advantages of both kind of strategies by designing combined strategies. Furthermore, it is investigated if and how the discussed decoupling strategies can be employed to protect a quantum computation running on the quantum memory. It is shown that a purely randomized decoupling strategy may be used by applying the decoupling operations and adjusted gates of the quantum algorithm in an alternating fashion. Again this method can be enhanced by the means of deterministic methods in order to obtain a combined decoupling method for quantum computations analogously to the combining strategies for quantum memories. The second part of the thesis deals with quantum error-correcting codes and protocols for quantum key distribution. The focus is on the BB84 and the 6-state protocol making use of only one-way communication during the error correction and privacy amplification steps. It is shown that by adding additional errors to the preliminary key (a process called

Randomized dynamical decoupling strategies and improved one-way key rates for quantum cryptography

International Nuclear Information System (INIS)

Kern, Oliver

2009-01-01

The present thesis deals with various methods of quantum error correction. It is divided into two parts. In the first part, dynamical decoupling methods are considered which have the task of suppressing the influence of residual imperfections in a quantum memory. Such imperfections might be given by couplings between the finite dimensional quantum systems (qudits) constituting the quantum memory, for instance. The suppression is achieved by altering the dynamics of an imperfect quantum memory with the help of a sequence of local unitary operations applied to the qudits. Whereas up to now the operations of such decoupling sequences have been constructed in a deterministic fashion, strategies are developed in this thesis which construct the operations by random selection from a suitable set. Formulas are derived which estimate the average performance of such strategies. As it turns out, randomized decoupling strategies offer advantages and disadvantages over deterministic ones. It is possible to benefit from the advantages of both kind of strategies by designing combined strategies. Furthermore, it is investigated if and how the discussed decoupling strategies can be employed to protect a quantum computation running on the quantum memory. It is shown that a purely randomized decoupling strategy may be used by applying the decoupling operations and adjusted gates of the quantum algorithm in an alternating fashion. Again this method can be enhanced by the means of deterministic methods in order to obtain a combined decoupling method for quantum computations analogously to the combining strategies for quantum memories. The second part of the thesis deals with quantum error-correcting codes and protocols for quantum key distribution. The focus is on the BB84 and the 6-state protocol making use of only one-way communication during the error correction and privacy amplification steps. It is shown that by adding additional errors to the preliminary key (a process called

NMR Measurements of Granular Flow and Compaction

Science.gov (United States)

Fukushima, Eiichi

1998-03-01

Nuclear magnetic resonance (NMR) can be used to measure statistical distributions of granular flow velocity and fluctuations of velocity, as well as spatial distributions of particulate concentration, flow velocity, its fluctuations, and other parameters that may be derived from these. All measurements have been of protons in liquid-containing particles such as mustard seeds or pharmaceutical pills. Our favorite geometry has been the slowly rotating partially filled rotating drum with granular flow taking place along the free surface of the particles. All the above-mentioned parameters have been studied as well as a spatial distribution of particulate diffusion coefficients, energy dissipation due to collisions, as well as segregation of non-uniform mixtures of granular material. Finally, we describe some motions of granular material under periodic vibrations.

The adiabatic versus the diabatic approximation in the decoupling of electron and nuclear motion

International Nuclear Information System (INIS)

Every, A.G.

1975-01-01

There are two limiting approximations that are used as starting points for the analysis of a system of interacting electrons and nuclei. The more widely used is the adiabatic approximation in which one assumes that the electrons adjust adiabatically to the instantaneous configuration of the nuclei. This yields an effective internuclear potential. In treating the nuclear motion, this potential can legitimately be expanded to fourth order in nuclear displacements from equilibrium. The difficulties of extending this expansion further are discussed. In situations where two adiabatic potentials approach each other the so-called diabatic approximation has to be used. A novel application to non-radioactive processes in solids is discussed. (author)

Raman and NMR study in MgO-doped LiNbO3 crystal

International Nuclear Information System (INIS)

Hu, L.J.; Chang, Y.H.; Chang, C.S.; Yang, S.J.; Hu, M.L.; Tse, W.S.

1991-01-01

This paper reports on the MgO-doped LiNbO 3 crystal grown and studied by NMR and Raman techniques. The solubility of MgO in the LiNbO 3 crystal is as much as 30 mole %. It is shown in NMR spectra that the number of Nb 5+ cations at A-site (Li-site) decrease as Mg concentration increased when the Mg content is lower than 5 mole %. The vibration of (NbO 6 ) octahedron and translations involving Li + and Mg 2+ cations motion can be identified by replacing Nb 5+ and Li + cations with Ta 5+ and Mg 2+ cations through Raman spectra. The 115 cm -1 and 151 cm -1 peaks are due to the translational modes of Mg 2+ and Li + cations. The doping mechanisms of MgO are proposed

A minor conformation of a lanthanide tag on adenylate kinase characterized by paramagnetic relaxation dispersion NMR spectroscopy

International Nuclear Information System (INIS)

Hass, Mathias A. S.; Liu, Wei-Min; Agafonov, Roman V.; Otten, Renee; Phung, Lien A.; Schilder, Jesika T.; Kern, Dorothee; Ubbink, Marcellus

2015-01-01

NMR relaxation dispersion techniques provide a powerful method to study protein dynamics by characterizing lowly populated conformations that are in dynamic exchange with the major state. Paramagnetic NMR is a versatile tool for investigating the structures and dynamics of proteins. These two techniques were combined here to measure accurate and precise pseudocontact shifts of a lowly populated conformation. This method delivers valuable long-range structural restraints for higher energy conformations of macromolecules in solution. Another advantage of combining pseudocontact shifts with relaxation dispersion is the increase in the amplitude of dispersion profiles. Lowly populated states are often involved in functional processes, such as enzyme catalysis, signaling, and protein/protein interactions. The presented results also unveil a critical problem with the lanthanide tag used to generate paramagnetic relaxation dispersion effects in proteins, namely that the motions of the tag can interfere severely with the observation of protein dynamics. The two-point attached CLaNP-5 lanthanide tag was linked to adenylate kinase. From the paramagnetic relaxation dispersion only motion of the tag is observed. The data can be described accurately by a two-state model in which the protein-attached tag undergoes a 23° tilting motion on a timescale of milliseconds. The work demonstrates the large potential of paramagnetic relaxation dispersion and the challenge to improve current tags to minimize relaxation dispersion from tag movements

Decoupling interrelated parameters for designing high performance thermoelectric materials.

Science.gov (United States)

Xiao, Chong; Li, Zhou; Li, Kun; Huang, Pengcheng; Xie, Yi

2014-04-15

The world's supply of fossil fuels is quickly being exhausted, and the impact of their overuse is contributing to both climate change and global political unrest. In order to help solve these escalating problems, scientists must find a way to either replace combustion engines or reduce their use. Thermoelectric materials have attracted widespread research interest because of their potential applications as clean and renewable energy sources. They are reliable, lightweight, robust, and environmentally friendly and can reversibly convert between heat and electricity. However, after decades of development, the energy conversion efficiency of thermoelectric devices has been hovering around 10%. This is far below the theoretical predictions, mainly due to the interdependence and coupling between electrical and thermal parameters, which are strongly interrelated through the electronic structure of the materials. Therefore, any strategy that balances or decouples these parameters, in addition to optimizing the materials' intrinsic electronic structure, should be critical to the development of thermoelectric technology. In this Account, we discuss our recently developed strategies to decouple thermoelectric parameters for the synergistic optimization of electrical and thermal transport. We first highlight the phase transition, which is accompanied by an abrupt change of electrical transport, such as with a metal-insulator and semiconductor-superionic conductor transition. This should be a universal and effective strategy to optimize the thermoelectric performance, which takes advantage of modulated electronic structure and critical scattering across phase transitions to decouple the power factor and thermal conductivity. We propose that solid-solution homojunction nanoplates with disordered lattices are promising thermoelectric materials to meet the "phonon glass electron crystal" approach. The formation of a solid solution, coupled with homojunctions, allows for

Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR

NARCIS (Netherlands)

Van Der Schot, Gijs; Bonvin, Alexandre M J J

We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on

Decoupled numerical simulation of a solid fuel fired retort boiler

International Nuclear Information System (INIS)

Ryfa, Arkadiusz; Buczynski, Rafal; Chabinski, Michal; Szlek, Andrzej; Bialecki, Ryszard A.

2014-01-01

The paper deals with numerical simulation of the retort boiler fired with solid fuel. Such constructions are very popular for heating systems and their development is mostly based on the designer experience. The simulations have been done in ANSYS/Fluent package and involved two numerical models. The former deals with a fixed-bed combustion of the solid fuel and free-board gas combustion. Solid fuel combustion is based on the coal kinetic parameters. This model encompasses chemical reactions, radiative heat transfer and turbulence. Coal properties have been defined with user defined functions. The latter model describes flow of water inside a water jacked that surrounds the combustion chamber and flue gas ducts. The novelty of the proposed approach is separating of the combustion simulation from the water flow. Such approach allows for reducing the number of degrees of freedom and thus lowering the necessary numerical effort. Decoupling combustion from water flow requires defining interface boundary condition. As this boundary condition is unknown it is adjusted iteratively. The results of the numerical simulation have been successfully validated against measurement data. - Highlights: • New decoupled modelling of small scale boiler is proposed. • Fixed-bed combustion model based on kinetic parameters is introduced. • Decoupling reduced the complexity of the model and computational time. • Simple and computationally inexpensive coupling algorithm is proposed. • Model is successfully validated against measurements

D-FNN Based Modeling and BP Neural Network Decoupling Control of PVC Stripping Process

Directory of Open Access Journals (Sweden)

Shu-zhi Gao

2014-01-01

Full Text Available PVC stripping process is a kind of complicated industrial process with characteristics of highly nonlinear and time varying. Aiming at the problem of establishing the accurate mathematics model due to the multivariable coupling and big time delay, the dynamic fuzzy neural network (D-FNN is adopted to establish the PVC stripping process model based on the actual process operation datum. Then, the PVC stripping process is decoupled by the distributed neural network decoupling module to obtain two single-input-single-output (SISO subsystems (slurry flow to top tower temperature and steam flow to bottom tower temperature. Finally, the PID controller based on BP neural networks is used to control the decoupled PVC stripper system. Simulation results show the effectiveness of the proposed integrated intelligent control method.

Modeling of tamped and decoupled explosions in salt (simulation is easy. Prediction is difficult exclamation point)

International Nuclear Information System (INIS)

Goldstein, P.; Glenn, L.A.

1993-01-01

We compare predictions of the strain hardening model of Glenn (1990), with and without damage, to free field and seismic observations of SALMON, STERLING, and 64 kt (tamped) and 8 kt (decoupled) explosions in an Azgir salt dome in the former Soviet Union (FSU). We find good agreement between the model (without damage) and observations of both SALMON and STERLING. In contrast, the average spectral ratio of the tamped to decoupled Azgir explosions is systematically smaller than predicted by the strain hardening model without damage. Much better agreement is obtained when damage is included in the model of the decoupled Azgir explosion

Modeling of tamped and decoupled explosions in salt (Simulation is easy. Prediction is difficult exclamation point)

International Nuclear Information System (INIS)

Goldstein, P.; Glenn, L.A.

1993-05-01

We compare predictions of the strain hardening model of Glenn (1990), with and without damage, to free field and seismic observations of SALMON, STERLING, and 64 kt (tamped) and 8 kt (decoupled) explosions in an Azgir salt dome in the former Soviet Union (FSU). We find good agreement between the model (without damage) and observations of both SALMON and STERLING. In contrast, the average spectral ratio of the tamped to decoupled Azgir explosions is systematically smaller than predicted by the strain hardening model without damage. Much better agreement is obtained when damage is included in the model of the decoupled Azgir explosion

Perancangan dan Implementasi Kontroler PID dengan Nonlinear Decoupling pada Sistem Kendali UAV Quadcopter

Directory of Open Access Journals (Sweden)

Muhammad Jadid Anggarjito

2013-09-01

Full Text Available Quadcopter merupakan salah salah satu jenis rotorcraft yang memiliki 4 buah rotor yang harus dikendalikan masing-masing rotornya untuk dapat menggerakkan quadcopter. Gerak lateral merupakan gerak quadcopter secara horizontal pada ketinggian atau gerak translasi, gerakan ini sangat vital untuk memenuhi kebutuhan quadcopter dalam mencapai way-to-way point yang telah ditentukan. Pada tugas akhir ini untuk mengatur gerakan lateral dari quadcopter digunakan sistem kendali PID dengan Decoupling Nonlinear. Ada 2 buah kontroler individual yang digunakan yaitu kontroler PID dengan Nonlinear Decoupling untuk mengatur pitch dan roll gerak rotasi, serta kontroler PD untuk mengatur translasi sumbu X dan sumbu Y. Perancangan sistem kontrol PID Decoupling Nonlinear pada simulasi yang digunakan untuk mempertahankan gerak lateral quadcopter dalam mencapai way-to-way point yang ditentukan. Nilai parameter yang didapatkan dari hasil tuning terstruktur pada simulasi adalah pada kontroler PID dengan Nonlinear Decoupling pitch dan roll Kp=5 Ki=0,01 Kd=10 sedangkan pada kontroler PD sumbu X dan sumbu Y Kp=0,05 Kd=0,2. Respon hasil implementasi pada quadcopter belum sesuai pada hasil simulasi. Pada hasil simulasi masih terdapat koreksi pada translasi sumbu X dan sumbu Y masih terdapat kesalahan sebesar ± 0,02 cm, sedangkan pada implementasi gerak lateral menggunakan remote control sistem dapat bergerak stabil menuju way-to-way point yang ditentukan.

Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR

Energy Technology Data Exchange (ETDEWEB)

Schot, Gijs van der [Uppsala University, Laboratory of Molecular Biophysics, Department of Cell and Molecular Biology (Sweden); Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Faculty of Science – Chemistry, Bijvoet Center for Biomolecular Research (Netherlands)

2015-08-15

We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on unassigned NOE lists (Huang et al. in J Am Chem Soc 127:1665–1674, 2005b, doi: 10.1021/ja047109h 10.1021/ja047109h ). We compare the original submissions using a previous version of the server based on Rosetta version 2.6 with recalculated targets using the new R3FP fragment picker for fragment selection and implementing a new annotation of prediction reliability (van der Schot et al. in J Biomol NMR 57:27–35, 2013, doi: 10.1007/s10858-013-9762-6 10.1007/s10858-013-9762-6 ), both implemented in the CS-Rosetta3 WeNMR server. In this second round of CASD-NMR, the WeNMR CS-Rosetta server has demonstrated a much better performance than in the first round since only converged targets were submitted. Further, recalculation of all CASD-NMR targets using the new version of the server demonstrates that our new annotation of prediction quality is giving reliable results. Predictions annotated as weak are often found to provide useful models, but only for a fraction of the sequence, and should therefore only be used with caution.

Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR

International Nuclear Information System (INIS)

Schot, Gijs van der; Bonvin, Alexandre M. J. J.

2015-01-01

We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on unassigned NOE lists (Huang et al. in J Am Chem Soc 127:1665–1674, 2005b, doi: 10.1021/ja047109h 10.1021/ja047109h ). We compare the original submissions using a previous version of the server based on Rosetta version 2.6 with recalculated targets using the new R3FP fragment picker for fragment selection and implementing a new annotation of prediction reliability (van der Schot et al. in J Biomol NMR 57:27–35, 2013, doi: 10.1007/s10858-013-9762-6 10.1007/s10858-013-9762-6 ), both implemented in the CS-Rosetta3 WeNMR server. In this second round of CASD-NMR, the WeNMR CS-Rosetta server has demonstrated a much better performance than in the first round since only converged targets were submitted. Further, recalculation of all CASD-NMR targets using the new version of the server demonstrates that our new annotation of prediction quality is giving reliable results. Predictions annotated as weak are often found to provide useful models, but only for a fraction of the sequence, and should therefore only be used with caution

Decoupling from international food safety standards

DEFF Research Database (Denmark)

Mercado, Geovana; Hjortsø, Carsten Nico; Honig, Benson

2018-01-01

rural producers who, grounded in culturally-embedded food safety conceptions, face difficulties in complying. We address this gap here through a multiple case study involving four public school feeding programs that source meals from local rural providers in the Bolivian Altiplan. Institutional logics...... in the market. These include: (1) partial adoption of formal rules; (2) selective adoption of convenient rules; and (3) ceremonial adoption to avoid compliance. Decoupling strategies allow local actors to largely disregard the formal food safety regulations while accommodating traditional cultural practices...

Direct Comparison of 19F qNMR and 1H qNMR by Characterizing Atorvastatin Calcium Content

Directory of Open Access Journals (Sweden)

Yang Liu

2016-01-01

Full Text Available Quantitative nuclear magnetic resonance (qNMR is a powerful tool in measuring drug content because of its high speed, sensitivity, and precision. Most of the reports were based on proton qNMR (1H qNMR and only a few fluorine qNMR (19F qNMR were reported. No research has been conducted to directly compare the advantage and disadvantage between these two methods. In the present study, both 19F and 1H qNMR were performed to characterize the content of atorvastatin calcium with the same internal standard. Linearity, precision, and results from two methods were compared. Results showed that 19F qNMR has similar precision and sensitivity to 1H qNMR. Both methods generate similar results compared to mass balance method. Major advantage from 19F qNMR is that the analyte signal is with less or no interference from impurities. 19F qNMR is an excellent approach to quantify fluorine-containing analytes.

Active power decoupling with reduced converter stress for single ...

Indian Academy of Sciences (India)

SUJATA BHOWMICK

Department of Electronic Systems Engineering, Indian Institute of Science, ... Single phase; double-frequency ripple; active power decoupling; reduced stress; ... sation of renewable energy sources (e.g., PV), potential ... In standard grid connected DC/AC H-bridge configuration, ..... solar inverter with reduced-size dc link.

Neutronic performance of decoupled poisoned and unpoisoned composite moderators for high resolution experiments

International Nuclear Information System (INIS)

Kai, Tetsuya; Harada, Masahide; Watanabe, Noboru; Teshigawara, Makoto; Sakata, Hideaki; Ikeda, Yujiro

2001-01-01

We studied decoupled poisoned and un-poisoned composite moderators consisting of 20 mm thick hydrogen and 30 mm thick light water. The neutron pulses from un-poisoned one were much broader with longer decay times than a simple decoupled hydrogen moderator in 50 mm thickness. It was also found that the poisoned composite moderator provides higher pulse peak intensities relative to the hydrogen moderator (poisoned at 20 mm) below several tens meV with no penalty of pulse width. (author)

Dynamic pulsed-field-gradient NMR

CERN Document Server

Sørland, Geir Humborstad

2014-01-01

Dealing with the basics, theory and applications of dynamic pulsed-field-gradient NMR NMR (PFG NMR), this book describes the essential theory behind diffusion in heterogeneous media that can be combined with NMR measurements to extract important information of the system being investigated. This information could be the surface to volume ratio, droplet size distribution in emulsions, brine profiles, fat content in food stuff, permeability/connectivity in porous materials and medical applications currently being developed. Besides theory and applications it will provide the readers with background knowledge on the experimental set-ups, and most important, deal with the pitfalls that are numerously present in work with PFG-NMR. How to analyze the NMR data and some important basic knowledge on the hardware will be explained, too.

Research on Inverse Kinematics Program Optimization of 6R Decoupled Robot

Directory of Open Access Journals (Sweden)

Daode ZHANG

2014-02-01

Full Text Available According to complex analytic formula for the six degrees of freedom decoupled robot, a detailed analysis of the six degrees of freedom decoupled robot analytic formula of export process, as well the causes of multiple solutions. The method of increasing the local variables to avoid processor running the same statement repeatedly is proposed. The method to find the most frequency formula appeared in analytic solution replaced with local variables facilitate the use of loop to reduce the amount of code. It effectively reduces the computation time, optimize the computing process. Finally, taking PUMA560-like robot as an example, the calculation result is verified and simulated in Robotics Toolbox of MATLAB.

Discontinuous PWM Modulation Strategy with Circuit-Level Decoupling Concept of Three-Level Neutral-Point Clamped (NPC) Inverter

DEFF Research Database (Denmark)

Zhang, Zhe; Thomsen, Ole Cornelius; Andersen, Michael A. E.

2013-01-01

inverters, but also reduces the switching loss of the inverter along with an inherent neutral point (NP) voltage control. Based on a circuit-level decoupling concept, the NPC inverter can be decoupled into two three-level Buck converters in every defined operating section, and thereby the controller design...... can be reduced by one third. In order to explain the operation of this topology properly, the decoupling principle including the driving signal synthesis and the NP potential variation are analyzed in detail in this paper. Finally the viability and performance of the proposed modulation scheme...

CcpNmr AnalysisAssign: a flexible platform for integrated NMR analysis

International Nuclear Information System (INIS)

Skinner, Simon P.; Fogh, Rasmus H.; Boucher, Wayne; Ragan, Timothy J.; Mureddu, Luca G.; Vuister, Geerten W.

2016-01-01

NMR spectroscopy is an indispensably powerful technique for the analysis of biomolecules under ambient conditions, both for structural- and functional studies. However, in practice the complexity of the technique has often frustrated its application by non-specialists. In this paper, we present CcpNmr version-3, the latest software release from the Collaborative Computational Project for NMR, for all aspects of NMR data analysis, including liquid- and solid-state NMR data. This software has been designed to be simple, functional and flexible, and aims to ensure that routine tasks can be performed in a straightforward manner. We have designed the software according to modern software engineering principles and leveraged the capabilities of modern graphics libraries to simplify a variety of data analysis tasks. We describe the process of backbone assignment as an example of the flexibility and simplicity of implementing workflows, as well as the toolkit used to create the necessary graphics for this workflow. The package can be downloaded from www.ccpn.ac.uk/v3-software/downloads http://www.ccpn.ac.uk/v3-software/downloads and is freely available to all non-profit organisations.

CcpNmr AnalysisAssign: a flexible platform for integrated NMR analysis

Energy Technology Data Exchange (ETDEWEB)

Skinner, Simon P.; Fogh, Rasmus H. [University of Leicester, Department of Molecular and Cell Biology, Leicester Institute for Structural- and Chemical Biology (United Kingdom); Boucher, Wayne [University of Cambridge, Department of Biochemistry (United Kingdom); Ragan, Timothy J.; Mureddu, Luca G.; Vuister, Geerten W., E-mail: gv29@le.ac.uk [University of Leicester, Department of Molecular and Cell Biology, Leicester Institute for Structural- and Chemical Biology (United Kingdom)

2016-10-15

NMR spectroscopy is an indispensably powerful technique for the analysis of biomolecules under ambient conditions, both for structural- and functional studies. However, in practice the complexity of the technique has often frustrated its application by non-specialists. In this paper, we present CcpNmr version-3, the latest software release from the Collaborative Computational Project for NMR, for all aspects of NMR data analysis, including liquid- and solid-state NMR data. This software has been designed to be simple, functional and flexible, and aims to ensure that routine tasks can be performed in a straightforward manner. We have designed the software according to modern software engineering principles and leveraged the capabilities of modern graphics libraries to simplify a variety of data analysis tasks. We describe the process of backbone assignment as an example of the flexibility and simplicity of implementing workflows, as well as the toolkit used to create the necessary graphics for this workflow. The package can be downloaded from www.ccpn.ac.uk/v3-software/downloads http://www.ccpn.ac.uk/v3-software/downloads and is freely available to all non-profit organisations.

Influence of yawing force frequency on angular motion and ballistic characteristics of a dual-spin projectile

Directory of Open Access Journals (Sweden)

Yu Wang

2016-04-01

Full Text Available A roll-decoupled course correction fuze with canards can improve the hit accuracy of conventional unguided ammunitions. The fuze increases accuracy by reducing the effect of angular and translational motion produced by the cyclical yawing forces applied on the projectile. In order to investigate the influence of yawing forces on angular motion, a theoretical solution of the total yaw angle function with the cyclical yawing forces is deduced utilizing the 7 degrees of freedom (7-DOF model designed for this calculation. Furthermore, a detailed simulation is carried out to determine the influence rules of yawing force on angular motion. The calculated results illustrate that, when the rotational speed of the forward part is close to the initial turning rate, the total yaw angle increases and the flight range decreases sharply. Moreover, a yawing force at an appropriate frequency is able to correct the gun azimuth and elevation perturbation to some extent.

Visualizing decoupling in nanocrystalline alloys: A FORC-temperature analysis

Science.gov (United States)

Rivas, M.; Martínez-García, J. C.; Gorria, P.

2016-02-01

Devitrifying ferromagnetic amorphous precursors in the adequate conditions may give rise to disordered assemblies of densely packed nanocrystals with extraordinary magnetic softness well explained by the exchange coupling among multiple crystallites. Whether the magnetic exchange interaction is produced by direct contact or mediated by the intergranular amorphous matrix has a strong influence on the behaviour of the system above room temperature. Multi-phase amorphous-nanocrystalline systems dramatically harden when approaching the amorphous Curie temperature (TC) due to the hard grains decoupling. The study of the thermally induced decoupling of nanosized crystallites embedded in an amorphous matrix has been performed in this work by the first-order reversal curves (FORCs) analysis. We selected a Fe-rich amorphous alloy with TC = 330 K, in order to follow the evolution of the FORC diagrams obtained below and above such temperature in samples with different percentages of nanocrystalline phase. The existence of up to four regions exhibiting unlike magnetic behaviours is unambiguously determined from the temperature evolution of the FORC.

Global Decoupling on the RHIC Ramp

CERN Document Server

Luo, Yun; Della Penna, Al; Fischer, Wolfram; Laster, Jonathan S; Marusic, Al; Pilat, Fulvia Caterina; Roser, Thomas; Trbojevic, Dejan

2005-01-01

The global betatron decoupling on the ramp is an important issue for the operation of the Relativistic Heavy Ion Collider (RHIC). In the polarized proton run, the betatron tunes are required to keep almost constant on the ramp to avoid spin resonance line crossing and the beam polarization loss. Some possible correction schemes on the ramp, like three-ramp correction, the coupling amplitude modulation and the coupling phase modulaxtion, have been found. The principles of these schemes are shortly reviewed and compared. Operational results of their applications on the RHIC ramps are given.

Decoupled Access-Execute on ARM big.LITTLE

OpenAIRE

Weber, Anton

2016-01-01

Decoupled Access-Execute (DAE) presents a novel approach to improve power efficiency with a combination of compile-time transformations and Dynamic Voltage Frequency Scaling (DVFS). DAE splits regions of the program into two distinct phases: a memory-bound access phase and a compute-bound execute phase. DVFS is used to run the phases at different frequencies, thus conserving energy while caching data from main memory and performing computations at maximum performance. This project analyses th...

Asia’s decoupling: fact, forecast or fiction?

OpenAIRE

Lillie Lam; James Yetman

2013-01-01

Standard measures of real economic co-movement between Asia-Pacific economies and those elsewhere had been observed to follow a downward trend, leading some commentators to suggest that the region was decoupling. However, this process reversed in response to the International Financial Crisis, and co-movement increased to historically high levels for some economies. We examine co-movement patterns and show that these are very sensitive to changes in macroeconomic volatility over time. Control...

2H Solid-State NMR Analysis of the Dynamics and Organization of Water in Hydrated Chitosan

Directory of Open Access Journals (Sweden)

Fenfen Wang

2016-04-01

Full Text Available Understanding water–biopolymer interactions, which strongly affect the function and properties of biopolymer-based tissue engineering and drug delivery materials, remains a challenge. Chitosan, which is an important biopolymer for the construction of artificial tissue grafts and for drug delivery, has attracted extensive attention in recent decades, where neutralization with an alkali solution can substantially enhance the final properties of chitosan films cast from an acidic solution. In this work, to elucidate the effect of water on the properties of chitosan films, we investigated the dynamics and different states of water in non-neutralized (CTS-A and neutralized (CTS-N hydrated chitosan by mobility selective variable-temperature (VT 2H solid-state NMR spectroscopy. Four distinct types of water exist in all of the samples with regards to dynamic behavior. First, non-freezable, rigid and strongly bound water was found in the crystalline domain at low temperatures. The second component consists of weakly bound water, which is highly mobile and exhibits isotropic motion, even below 260 K. Another type of water undergoes well-defined 180° flips around their bisector axis. Moreover, free water is also present in the films. For the CTS-A sample in particular, another special water species were bounded to acetic acid molecules via strong hydrogen bonding. In the case of CTS-N, the onset of motions of the weakly bound water molecules at 260 K was revealed by 2H-NMR spectroscopy. This water is not crystalline, even below 260 K, which is also the major contribution to the flexibility of chitosan chains and thus toughness of materials. By contrast, such motion was not observed in CTS-A. On the basis of the 2H solid-state NMR results, it is concluded that the unique toughness of CTS-N mainly originates from the weakly bound water as well as the interactions between water and the chitosan chains.

Structure and dynamics of alpha-tocopherol in model membranes and in solution: a broad-line and high-resolution NMR study

International Nuclear Information System (INIS)

Ekiel, I.H.; Hughes, L.; Burton, G.W.; Jovall, P.A.; Ingold, K.U.; Smith, I.C.

1988-01-01

Nuclear magnetic resonance has been applied to study the conformational dynamics of alpha-tocopherol (vitamin E) in solution and in model membranes. In nonviscous solution, 1 H nuclear magnetic resonance (NMR) showed that alpha-tocopherol is in rapid equilibrium between two or more puckered conformers of its heterocyclic ring. The most likely conformers to be so involved are the two half-chair forms. Deuterium NMR spectra of specifically deuteriated alpha-tocopherol in multilamellar dispersions of egg phosphatidylcholine, measured in the liquid-crystalline state, were characteristic of axially symmetric motional averaging. The orientation of the rotational axis within the molecular framework was determined. Studies on oriented multilamellar membranes revealed that this axis is perpendicular to the surface of the membrane. The profile of quadrupolar splittings along the hydrophobic tail does not have a plateau, in contrast to that of the fatty acyl chains of the membrane lipids. Longitudinal relaxation times (T1) were short. The presence of a minimum in their temperature dependence shows that molecular motion with an effective correlation time tau eff approximately equal to 3 X 10(-9)s is responsible for relaxation. However, the temperatures and absolute values of the minima depend on the position of the deuterium in the molecule, demonstrating that tau eff represents a complex blend of motions

Decoupling of Fluctuating Power in Single-Phase Systems Through a Symmetrical Half-Bridge Circuit

DEFF Research Database (Denmark)

Tang, Yi; Blaabjerg, Frede; Loh, Poh Chiang

2015-01-01

approach may inevitably lead to low power density and limited system lifetime. An alternative approach is to use active power decoupling so that the ripple power can be diverted into other energy storage devices to gain an improved system performance. Nevertheless, all existing active methods have...... power decoupling method, and both the input current and output voltage of the converter can be well regulated even when very small dc-link capacitors are employed....

Supercritical water gasification with decoupled pressure and heat transfer modules

KAUST Repository

Dibble, Robert W.; Ng, Kim Choon; Sarathy, Mani

2017-01-01

decouples the function of containing high pressure from the high temperature function. The present invention allows the heat transfer function to be conducted independently from the pressure transfer function such that the system equipment can be designed

Utilization of Spent Resources in Support of Eco-Economic Decoupling in Central Java

Directory of Open Access Journals (Sweden)

Nuril Fikri Aulia

2015-09-01

Full Text Available Implementation of the development is often cause adverse environmental impacts. Adverse effects are environmental degradation and decreasing availability of resources. To overcome this, it is necessary that the development can still continue, the environment is not damaged, and the availability of resources is maintained. One effort is through eco - economic decoupling activities with the use of spent resources. The aim of study to determine the potential of spent resources in Central Java, knows the problems in the utilization of spent resources in Central Java, and to determine the impact of the utilization of spent resources in Central Java by a qualitative descriptive method. The results show that in the study have the potential of eco-economic decoupling indicated by the availability of spent resources and had done utilization of spent resources. However, this potential has not been optimally developed, because there are still some problems in its utilization. Problems in the use of spent resources are the lack of knowledge about eco-economic decoupling and spent resources among stakeholder, there is no specific policy on eco - economic decoupling, the lack of Local Government 's role in the utilization of spent resource, and the lack of synergy programs and activities in supporting the utilization of spent resources. Utilization of spent resources have positive impact to reduce pressure on the environment and natural resources, create a new job, and increase incomes for society.

Sustainability Assessment of Solid Waste Management in China: A Decoupling and Decomposition Analysis

Directory of Open Access Journals (Sweden)

Xingpeng Chen

2014-12-01

Full Text Available As the largest solid waste (SW generator in the world, China is facing serious pollution issues induced by increasing quantities of SW. The sustainability assessment of SW management is very important for designing relevant policy for further improving the overall efficiency of solid waste management (SWM. By focusing on industrial solid waste (ISW and municipal solid waste (MSW, the paper investigated the sustainability performance of SWM by applying decoupling analysis, and further identified the main drivers of SW change in China by adopting Logarithmic Mean Divisia Index (LMDI model. The results indicate that China has made a great achievement in SWM which was specifically expressed as the increase of ISW utilized amount and harmless disposal ratio of MSW, decrease of industrial solid waste discharged (ISWD, and absolute decoupling of ISWD from economic growth as well. However, China has a long way to go to achieve the goal of sustainable management of SW. The weak decoupling, even expansive negative decoupling of ISW generation and MSW disposal suggests that China needs timely technology innovation and rational institutional arrangement to reduce SW intensity from the source and promote classification and recycling. The factors of investment efficiency and technology are the main determinants of the decrease in SW, inversely, economic growth has increased SW discharge. The effects of investment intensity showed a volatile trend over time but eventually decreased SW discharged. Moreover, the factors of population and industrial structure slightly increased SW.

The MSSM with large tan(beta) beyond the decoupling limit

International Nuclear Information System (INIS)

Hofer, L.; Scherer, D.; Nierste, U.

2009-01-01

If the parameter tan(beta) of the MSSM is large, enhanced loop corrections must be resumed to all orders in perturbation theory. We perform this resummation for flavour-diagonal and flavour-violating tan-beta-enhanced corrections without resorting to the decoupling limit, in which the MSSM is reduced to an effective 2HDM. Our results enable us to clarify the dependence of the resumed expressions on the renormalization scheme and to cover two new classes of processes with supersymmetric particles, which are both intractable with the conventional effective-2HDM method: The first class are collider processes with external supersymmetric particles; the second class are loop processes which vanish in the decoupling limit of supersymmetry. Applying the resummation formulae to FCNC processes in B physics, we find an interesting new effect in observables in which the chromomagnetic effective operator is important. (author)

HPLC-NMR revisited: Using time-slice HPLC-SPE-NMR with database assisted dereplication

DEFF Research Database (Denmark)

Johansen, Kenneth; Wubshet, Sileshi Gizachew; Nyberg, Nils

2013-01-01

Time based trapping of chromatographically separated compounds on to solid-phase extraction cartridges (SPE) and subsequent elution to NMR-tubes was done to emulate the function of HPLC–NMR for dereplication purposes. Sufficient mass sensitivity was obtained by the use of a state-of-the-art HPLC......–SPE–NMR-system with a cryogenically cooled probe head, designed for 1.7 mm NMR-tubes. The resulting 1H NMR spectra (600 MHz) were evaluated against a database of previously acquired and prepared spectra. The in-house developed matching algorithm, based on partitioning of the spectra and allowing for changes in the chemical shifts......, is described and the code included as Supplementary Information. Two mixtures of natural products was used to test the approach; one extract of Carthamus oxyacantha (wild safflower) containing an array of spiro compounds and one extract of the endophytic fungus Penicillum namyslowski containing griseofulvin...

NMR for chemists and biologists

CERN Document Server

Carbajo, Rodrigo J

2013-01-01

This book offers a concise introduction to the field of nuclear magnetic resonance or NMR. It presents the basic foundations of NMR in a non-mathematical way and provides an overview of both recent and important biological applications of NMR.

Efficient Stereospecific Hβ2/3 NMR Assignment Strategy for Mid-Size Proteins

Directory of Open Access Journals (Sweden)

Alexandra Born

2018-06-01

Full Text Available We present a strategy for stereospecific NMR assignment of Hβ2 and Hβ3 protons in mid-size proteins (~150 residues. For such proteins, resonance overlap in standard experiments is severe, thereby preventing unambiguous assignment of a large fraction of β-methylenes. To alleviate this limitation, assignment experiments may be run in high static fields, where higher decoupling power is required. Three-bond Hα–Hβ J-couplings (3JHα–Hβ are critical for stereospecific assignments of β-methylene protons, and for determining rotameric χ1 states. Therefore, we modified a pulse sequence designed to measure accurate 3JHα–Hβ couplings such that probe heating was reduced, while the decoupling performance was improved. To further increase the resolution, we applied non-uniform sampling (NUS schemes in the indirect 1H and 13C dimensions. The approach was applied to two medium-sized proteins, odorant binding protein 22 (OBP22; 14.4 kDa and Pin1 (18.2 kDa, at 900 MHz polarizing fields. The coupling values obtained from NUS and linear sampling were extremely well correlated. However, NUS decreased the overlap of Hβ2/3 protons, thus supplying a higher yield of extracted 3JHα-Hβ coupling values when compared with linear sampling. A similar effect could be achieved with linear prediction applied to the linearly sampled data prior to the Fourier transformation. Finally, we used 3JHα–Hβ couplings from Pin1 in combination with either conventional or exact nuclear Overhauser enhancement (eNOE restraints to determine the stereospecific assignments of β-methylene protons. The use of eNOEs further increased the fraction of unambiguously assigned resonances when compared with procedures using conventional NOEs.

Compact NMR

Energy Technology Data Exchange (ETDEWEB)

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

2014-06-01

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

Solid-state NMR of inorganic semiconductors.

Science.gov (United States)

Yesinowski, James P

2012-01-01

Studies of inorganic semiconductors by solid-state NMR vary widely in terms of the nature of the samples investigated, the techniques employed to observe the NMR signal, and the types of information obtained. Compared with the NMR of diamagnetic non-semiconducting substances, important differences often result from the presence of electron or hole carriers that are the hallmark of semiconductors, and whose theoretical interpretation can be involved. This review aims to provide a broad perspective on the topic for the non-expert by providing: (1) a basic introduction to semiconductor physical concepts relevant to NMR, including common crystal structures and the various methods of making samples; (2) discussions of the NMR spin Hamiltonian, details of some of the NMR techniques and strategies used to make measurements and theoretically predict NMR parameters, and examples of how each of the terms in the Hamiltonian has provided useful information in bulk semiconductors; (3) a discussion of the additional considerations needed to interpret the NMR of nanoscale semiconductors, with selected examples. The area of semiconductor NMR is being revitalized by this interest in nanoscale semiconductors, the great improvements in NMR detection sensitivity and resolution that have occurred, and the current interest in optical pumping and spintronics-related studies. Promising directions for future research will be noted throughout.

Needlelike motion of prolate ellipsoids in the sea of spheres

Science.gov (United States)

Vasanthi, R.; Ravichandran, S.; Bagchi, Biman

2001-05-01

Molecular dynamics simulations of translational motion of isolated prolate ellipsoids in the sea of spheres have been carried out for several different values of the aspect ratio (κ), obtained by changing either the length or the diameter of the ellipsoids, at several different solvent densities. The interaction among the spheres is given by the Lennard-Jones pair potential while that between spheres and ellipsoids is given by a modified Gay-Berne potential. Both the mean-square displacements of the center of mass of the ellipsoids and their orientational time correlation function have been calculated. It is found that at short to intermediate times, the motion of ellipsoids is anisotropic and primarily needlelike—the molecules prefer to move parallel to their long axis. The ratio of these two diffusion constants (D∥ and D⊥) approaches κ, suggesting a decoupling of D∥ from the length of the ellipsoid. The diffusion becomes isotropic in the long time with the total diffusion coefficient given by D∥+2D⊥. The crossover from the anisotropic to the isotropic diffusion is surprisingly sharp and clear in most cases.

Private quantum decoupling and secure disposal of information

International Nuclear Information System (INIS)

Buscemi, Francesco

2009-01-01

Given a bipartite system, correlations between its subsystems can be understood as the information that each one carries about the other. In order to give a model-independent description of secure information disposal, we propose the paradigm of private quantum decoupling, corresponding to locally reducing correlations in a given bipartite quantum state without transferring them to the environment. In this framework, the concept of private local randomness naturally arises as a resource, and total correlations are divided into eliminable and ineliminable ones. We prove upper and lower bounds on the quantity of ineliminable correlations present in an arbitrary bipartite state, and show that, in tripartite pure states, ineliminable correlations satisfy a monogamy constraint, making apparent their quantum nature. A relation with entanglement theory is provided by showing that ineliminable correlations constitute an entanglement parameter. In the limit of infinitely many copies of the initial state provided, we compute the regularized ineliminable correlations to be measured by the coherent information, which is thus equipped with a new operational interpretation. In particular, our results imply that two subsystems can be privately decoupled if their joint state is separable.

Simulating propagation of decoupled elastic waves using low-rank approximate mixed-domain integral operators for anisotropic media

KAUST Repository

Cheng, Jiubing; Alkhalifah, Tariq Ali; Wu, Zedong; Zou, Peng; Wang, Chenlong

2016-01-01

In elastic imaging, the extrapolated vector fields are decoupled into pure wave modes, such that the imaging condition produces interpretable images. Conventionally, mode decoupling in anisotropic media is costly because the operators involved are dependent on the velocity, and thus they are not stationary. We have developed an efficient pseudospectral approach to directly extrapolate the decoupled elastic waves using low-rank approximate mixed-domain integral operators on the basis of the elastic displacement wave equation. We have applied k-space adjustment to the pseudospectral solution to allow for a relatively large extrapolation time step. The low-rank approximation was, thus, applied to the spectral operators that simultaneously extrapolate and decompose the elastic wavefields. Synthetic examples on transversely isotropic and orthorhombic models showed that our approach has the potential to efficiently and accurately simulate the propagations of the decoupled quasi-P and quasi-S modes as well as the total wavefields for elastic wave modeling, imaging, and inversion.

Simulating propagation of decoupled elastic waves using low-rank approximate mixed-domain integral operators for anisotropic media

KAUST Repository

Cheng, Jiubing

2016-03-15

In elastic imaging, the extrapolated vector fields are decoupled into pure wave modes, such that the imaging condition produces interpretable images. Conventionally, mode decoupling in anisotropic media is costly because the operators involved are dependent on the velocity, and thus they are not stationary. We have developed an efficient pseudospectral approach to directly extrapolate the decoupled elastic waves using low-rank approximate mixed-domain integral operators on the basis of the elastic displacement wave equation. We have applied k-space adjustment to the pseudospectral solution to allow for a relatively large extrapolation time step. The low-rank approximation was, thus, applied to the spectral operators that simultaneously extrapolate and decompose the elastic wavefields. Synthetic examples on transversely isotropic and orthorhombic models showed that our approach has the potential to efficiently and accurately simulate the propagations of the decoupled quasi-P and quasi-S modes as well as the total wavefields for elastic wave modeling, imaging, and inversion.

Effect of pressure on the fast motions in ordered phase phospholipid bilayers

Energy Technology Data Exchange (ETDEWEB)

Singh, H

2005-07-01

Application of hydrostatic pressure to phospholipid bilayers increases acyl chain order and raises the main transition temperature. {sup 2}H NMR spectra and quadrupole echo decay times were obtained at ambient pressure and pressures of 85 MPa and 196.1 MPa for ordered phase bilayers of a zwitterionic phospholipid : 16:0-16:0 PC-d{sub 62} (DPPC-d{sub 62}) and an anionic phospholipid : 16:0-16:0 PG-d{sub 62} (DPPG-d{sub 62}). The extent to which deuterium magnetization following an RF pulse is refocused in the echo after a second pulse is limited by the motions that modulate the orientation-dependent quadrupole interaction. The q-CPMG pulse sequence is used to separate the contribution of slow and fast motions to the echo decay rate. This work provides insight into how chain packing affects local motion.

Feedforward control strategy for the state-decoupling Stand-alone UPS with LC output filter

DEFF Research Database (Denmark)

Lu, Jinghang; Savaghebi, Mehdi; Guerrero, Josep M.

2017-01-01

. In order to further increase the load current disturbance rejection capability of the state-decoupling in UPS system, a feedforward control strategy is proposed. In addition, the design principle for the current and voltage regulators are discussed. Simulation and experimental results are provided......In this paper, the disturbance rejection performance of the cascaded control strategy for UPS system is investigated. The comparison of closed loop system performance between conventional cascaded control (CCC) strategy and state-decoupling cascaded control (SDCC) strategy are further explored...

Open string decoupling and tachyon condensation

International Nuclear Information System (INIS)

Chalmers, G.

2001-01-01

The amplitudes in perturbative open string theory are examined as functions of the tachyon condensate parameter. The boundary state formalism demonstrates the decoupling of the open string modes at the non-perturbative minima of the tachyon potential via a degeneration of open world-sheets and identifies an independence of the coupling constants g s and g YM at general values of the tachyon condensate. The closed sector is generated at the quantum level; it is also generated at the classical level through the condensation of the propagating open string modes on the D-brane degrees of freedom.

Decoupling among CSR policies, programs, and impacts : An empirical study

NARCIS (Netherlands)

Graafland, Johan; Smid, Hugo

2016-01-01

There are relatively few empirical studies on the impacts of corporate social responsibility (CSR) policies and programs. This article addresses the research gap by analyzing the incidence of, and the conditions that affect, decoupling (defined as divergence) among CSR policies, implementation of

Ground motion optimized orbit feedback design for the future linear collider

Energy Technology Data Exchange (ETDEWEB)

Pfingstner, J., E-mail: juergen.pfingstner@cern.ch [CERN, Geneva 23, CH-1211 (Switzerland); Vienna University of Technology, Karlsplatz 13, 1040 Wien (Austria); Snuverink, J. [CERN, Geneva 23, CH-1211 (Switzerland); John Adams Institute at Royal Holloway, University of London, Surrey (United Kingdom); Schulte, D. [CERN, Geneva 23, CH-1211 (Switzerland)

2013-03-01

The future linear collider has strong stability requirements on the position of the beam along the accelerator and at the interaction point (IP). The beam position will be sensitive to dynamic imperfections in particular ground motion. A number of mitigation techniques have been proposed to be deployed in parallel: active and passive quadrupole stabilization and positioning as well as orbit and IP feedback. This paper presents a novel design of the orbit controller in the main linac and beam delivery system. One global feedback controller is proposed based on an SVD-controller (Singular Value Decomposition) that decouples the large multi-input multi-output system into many independent single-input single-output systems. A semi-automatic procedure is proposed for the controller design of the independent systems by exploiting numerical models of ground motion and measurement noise to minimize a target parameter, e.g. luminosity loss. The novel design for the orbit controller is studied for the case of the Compact Linear Collider (CLIC) in integrated simulations, which include all proposed mitigation methods. The impact of the ground motion on the luminosity performance is examined in detail. It is shown that with the proposed orbit controller the tight luminosity budget for ground motion effects is fulfilled and accordingly, an essential feasibility issue of CLIC has been addressed. The orbit controller design is robust and allows for a relaxed BPM resolution, while still maintaining a strong ground motion suppression performance compared to traditional methods. We believe that the described method could easily be applied to other accelerators and light sources.

Structural Biology: Practical NMR Applications

CERN Document Server

Teng, Quincy

2005-01-01

This textbook begins with an overview of NMR development and applications in biological systems. It describes recent developments in instrument hardware and methodology. Chapters highlight the scope and limitation of NMR methods. While detailed math and quantum mechanics dealing with NMR theory have been addressed in several well-known NMR volumes, chapter two of this volume illustrates the fundamental principles and concepts of NMR spectroscopy in a more descriptive manner. Topics such as instrument setup, data acquisition, and data processing using a variety of offline software are discussed. Chapters further discuss several routine stategies for preparing samples, especially for macromolecules and complexes. The target market for such a volume includes researchers in the field of biochemistry, chemistry, structural biology and biophysics.

Decoupling Design and Verification of a Free-Piston Linear Generator

Directory of Open Access Journals (Sweden)

Peng Sun

2016-12-01

Full Text Available This paper proposes a decoupling design approach for a free-piston linear generator (FPLG constituted of three key components, including a combustion chamber, a linear generator and a gas spring serving as rebounding device. The approach is based on the distribution of the system power and efficiency, which provides a theoretical design method from the viewpoint of the overall power and efficiency demands. The energy flow and conversion processes of the FPLG are analyzed, and the power and efficiency demands of the thermal-mechanical and mechanical-electrical energy conversion are confirmed. The energy and efficiency distributions of the expansion and compression strokes within a single stable operation cycle are analyzed and determined. Detailed design methodologies of crucial geometric dimensions and operational parameters of each key component are described. The feasibility of the proposed decoupling design approach is validated through several design examples with different output power.

Input saturation in nonlinear multivariable processes resolved by nonlinear decoupling

Directory of Open Access Journals (Sweden)

Jens G. Balchen

1995-04-01

Full Text Available A new method is presented for the resolution of the problem of input saturation in nonlinear multivariable process control by means of elementary nonlinear decoupling (END. Input saturation can have serious consequences particularly in multivariable control because it may lead to very undesirable system behaviour and quite often system instability. Many authors have searched for systematic techniques for designing multivariable control systems in which saturation may occur in any of the control variables (inputs, manipulated variables. No generally accepted method seems to have been presented so far which gives a solution in closed form. The method of elementary nonlinear decoupling (END can be applied directly to the case of saturation control variables by deriving as many control strategies as there are combinations of saturating control variables. The method is demonstrated by the multivariable control of a simulated Fluidized Catalytic Cracker (FCC with very convincing results.

Multiple Antenna Systems with Inherently Decoupled Radiators

DEFF Research Database (Denmark)

Pelosi, Mauro; Knudsen, Mikael B.; Pedersen, Gert Frølund

2012-01-01

In multiple antenna systems mutual coupling needs to be minimized. We propose an alternative novel decoupling technique, investigating several multiple antenna configurations for small handsets through measurements and numerical simulations. The influence of different novel designs on performance...... metrics such as total loss, antenna isolation and envelope correlation coefficient are investigated. By varying antenna impedance bandwidth and antenna location with respect to the handset, both Planar Inverted F Antenna (PIFA) and Inverted F Antennas (IFA) were investigated in different UMTS frequency...

Spectrally edited 2D 13Csbnd 13C NMR spectra without diagonal ridge for characterizing 13C-enriched low-temperature carbon materials

Science.gov (United States)

Johnson, Robert L.; Anderson, Jason M.; Shanks, Brent H.; Fang, Xiaowen; Hong, Mei; Schmidt-Rohr, Klaus

2013-09-01

Two robust combinations of spectral editing techniques with 2D 13Csbnd 13C NMR have been developed for characterizing the aromatic components of 13C-enriched low-temperature carbon materials. One method (exchange with protonated and nonprotonated spectral editing, EXPANSE) selects cross peaks of protonated and nearby nonprotonated carbons, while the other technique, dipolar-dephased double-quantum/single-quantum (DQ/SQ) NMR, selects signals of bonded nonprotonated carbons. Both spectra are free of a diagonal ridge, which has many advantages: Cross peaks on the diagonal or of small intensity can be detected, and residual spinning sidebands or truncation artifacts associated with the diagonal ridge are avoided. In the DQ/SQ experiment, dipolar dephasing of the double-quantum coherence removes protonated-carbon signals; this approach also eliminates the need for high-power proton decoupling. The initial magnetization is generated with minimal fluctuation by combining direct polarization, cross polarization, and equilibration by 13C spin diffusion. The dipolar dephased DQ/SQ spectrum shows signals from all linkages between aromatic rings, including a distinctive peak from polycondensed aromatics. In EXPANSE NMR, signals of protonated carbons are selected in the first spectral dimension by short cross polarization combined with dipolar dephasing difference. This removes ambiguities of peak assignment to overlapping signals of nonprotonated and protonated aromatic carbons, e.g. near 125 ppm. Spin diffusion is enhanced by dipolar-assisted rotational resonance. Before detection, Csbnd H dipolar dephasing by gated decoupling is applied, which selects signals of nonprotonated carbons. Thus, only cross peaks due to magnetization originating from protonated C and ending on nearby nonprotonated C are retained. Combined with the chemical shifts deduced from the cross-peak position, this double spectral editing defines the bonding environment of aromatic, COO, and Cdbnd O carbons

Decoupling control of steering and driving system for in-wheel-motor-drive electric vehicle

Science.gov (United States)

Zhang, Han; Zhao, Wanzhong

2018-02-01

To improve the maneuverability and stability of in-wheel-motor-drive electric vehicle, a control strategy based on nonlinear decoupling control method is proposed in this paper, realizing the coordinated control of the steering and driving system. At first, the nonlinear models of the in-wheel-motor-drive electric vehicle and its sub-system are constructed. Then the inverse system decoupling theory is applied to decompose the nonlinear system into several independent subsystems, which makes it possible to realize the coordinated control of each subsystem. Next, the μ-Synthesis theory is applied to eliminate the influence of model uncertainty, improving the stability, robustness and tracking performance of in-wheel-motor-drive electric vehicle. Simulation and experiment results and numerical analyses, based on the electric vehicle actuated by in-wheel-motors, prove that the proposed control method is effective to accomplish the decoupling control of the steering and driving system in both simulation and real practice.

Decoupled Sliding Mode Control for a Novel 3-DOF Parallel Manipulator with Actuation Redundancy

Directory of Open Access Journals (Sweden)

Niu Xuemei

2015-05-01

Full Text Available This paper presents a decoupled nonsingular terminal sliding mode controller (DNTSMC for a novel 3-DOF parallel manipulator with actuation redundancy. According to kinematic analysis, the inverse dynamic model for a novel 3-DOF redundantly actuated parallel manipulator is formulated in the task space using Lagrangian formalism and decoupled into three entirely independent subsystems under generalized coordinates to significantly reduce system complexity. Based on the dynamic model, a decoupled sliding mode control strategy is proposed for the parallel manipulator; the idea behind this strategy is to design a nonsingular terminal sliding mode controller for each subsystem, which can drive states of three subsystems to the original equilibrium points simultaneously by two intermediate variables. Additionally, a RBF neural network is used to compensate the cross-coupling force and gravity to enhance the control precision. Simulation and experimental results show that the proposed DNTSMC can achieve better control performances compared with the conventional sliding mode controller (SMC and the DNTSMC without compensator.

Design and control of a decoupled two degree of freedom translational parallel micro-positioning stage.

Science.gov (United States)

Lai, Lei-Jie; Gu, Guo-Ying; Zhu, Li-Min

2012-04-01

This paper presents a novel decoupled two degrees of freedom (2-DOF) translational parallel micro-positioning stage. The stage consists of a monolithic compliant mechanism driven by two piezoelectric actuators. The end-effector of the stage is connected to the base by four independent kinematic limbs. Two types of compound flexure module are serially connected to provide 2-DOF for each limb. The compound flexure modules and mirror symmetric distribution of the four limbs significantly reduce the input and output cross couplings and the parasitic motions. Based on the stiffness matrix method, static and dynamic models are constructed and optimal design is performed under certain constraints. The finite element analysis results are then given to validate the design model and a prototype of the XY stage is fabricated for performance tests. Open-loop tests show that maximum static and dynamic cross couplings between the two linear motions are below 0.5% and -45 dB, which are low enough to utilize the single-input-single-out control strategies. Finally, according to the identified dynamic model, an inversion-based feedforward controller in conjunction with a proportional-integral-derivative controller is applied to compensate for the nonlinearities and uncertainties. The experimental results show that good positioning and tracking performances are achieved, which verifies the effectiveness of the proposed mechanism and controller design. The resonant frequencies of the loaded stage at 2 kg and 5 kg are 105 Hz and 68 Hz, respectively. Therefore, the performance of the stage is reasonably good in term of a 200 N load capacity. © 2012 American Institute of Physics

Elimination of Parallel Copies using Code Motion on Data Dependence Graphs

DEFF Research Database (Denmark)

Brandner, Florian; Colombet, Quentin

2013-01-01

, while at the same time a valid register assignment is preserved. Our results show that even after traditional register allocation with coalescing our technique is able to eliminate an additional 3% (up to 9%) of the remaining copies and reduce the weighted costs of register copies by up to 25......Register allocation regained much interest in recent years due to the development of decoupled strategies that split the problem into separate phases: spilling, register assignment, and copy elimination. Traditional approaches to copy elimination during register allocation are based on interference......% for the SPECINT 2000 benchmarks. In comparison to Parallel Copy Motion, our technique removes 11% (up to 20%) more copies and up to 39% more of the copy costs....

NMR studies of phase behaviour in polyacrylonitrile solutions

International Nuclear Information System (INIS)

Golightly, J.A.

1998-10-01

The aim of the thesis was to study the phase behaviour of aqueous polyacrylonitrile/NaSCN solutions using a variety of nuclear magnetic resonance techniques. Polyacrylonitrile (PAN) is the basis of the acrylic fibre industry, as such fibres contain at least 85% PAN. Despite this industrial importance, the available literature describing the phase behaviour of PAN in solution is far from comprehensive. Bulk 1 H NMR relaxation measurements were carried out over a wide range of concentrations and temperatures to probe the molecular dynamics of the PAN and water molecules. The relaxation data was found to be biexponential decay for all samples, the relative amplitudes of which were shown to be equal to the ratio of PAN protons to water protons. Both species were found to be in the regime of rapid molecular motion. Bulk 1 H NMR self diffusion measurements, using the PFGSTE technique, exhibited a bi-exponential decay of the echo amplitudes. By careful selection of the observation time, Δ, it was possible to independently probe the water and PAN translational diffusion. A background gradient, resulting from inhomogeneities of the magnetic field, complicated the analysis of the data and a novel polynomial least squares fitting procedure was devised to overcome this effect. The measured attenuation of the water diffusion coefficients (D∼10 -6 -10 -5 cm 2 s -1 ) with increasing PAN volume fraction was modelled according to various theories, including free volume and scaling laws. The study of the PAN diffusion coefficient (D∼10 -7 -10 -6 cm 2 s -1 ) was limited by the experimental constraints of the NMR spectrometer. A 1 H NMR one-dimensional imaging technique was used to study the non-solvent induced phase separation (coagulation) of a PAN solution. The time dependence of the measured profiles allowed observation of the coagulation process. A diffusion model was developed to fit the experimental data using a semi-infinite diffusion framework. The fitting parameters

Vortex-strings in N=2 SQCD and bulk-string decoupling

Science.gov (United States)

Gerchkovitz, Efrat; Karasik, Avner

2018-02-01

We study vortex-strings in four-dimensional N=2 supersymmetric SU( N c ) × U(1) gauge theories with N f hypermultiplets in the fundamental representation of SU( N c ) and general U(1) charges. If N f > N c , the vacuum is not gapped and the low-energy theory contains both the vacuum massless excitations and the string zero-modes. The question we address in this work is whether the vacuum and the string moduli decouple at low energies, allowing a description of the low-energy dynamics in terms of a two-dimensional theory on the string worldsheet. We find a simple condition controlling the bulk-string coupling: if there exist two flavors such that the product of their U(1) charge difference with the magnetic flux carried by the string configuration is not an integer multiple of 2 π, the string has zero-modes that decay slower than 1 /r, where r is the radial distance from the string core. These modes are coupled to the vacuum massless excitations even at low energies. If, however, all such products are integer multiples of 2 π, long-range modes of this type do not exist and the string moduli decouple from the bulk at low energies. This condition turns out to coincide with the condition of trivial Aharonov-Bohm phases for the particles in the spectrum. In addition to a derivation of the bulk-string decoupling criterion using classical analysis of the string zero-modes, we provide a non-perturbative derivation of the criterion, which uses supersymmetric localization techniques.

Decoupling Water Consumption and Environmental Impact on Textile Industry by Using Water Footprint Method: A Case Study in China

Directory of Open Access Journals (Sweden)

Yi Li

2017-02-01

Full Text Available The rapid development of China’s textile industry has led to consumption and pollution of large volumes of water. Therefore, the textile industry has been the focus of water conservation and waste reduction in China’s 13th Five-Year Plan (2016–2020. The premise of sustainable development is to achieve decoupling of economic growth from water consumption and wastewater discharge. In this work, changes in the blue water footprint, grey water footprint, and the total water footprint of the textile industry from 2001 to 2014 were calculated. The relationship between water footprint and economic growth was then examined using the Tapio decoupling model. Furthermore, factors influencing water footprint were determined through logarithmic mean Divisia index (LMDI method. Results show that the water footprint of China’s textile industry has strongly decoupled for five years (2003, 2006, 2008, 2011, and 2013 and weakly decoupled for four years (2005, 2007, 2009, and 2010. A decoupling trend occurred during 2001–2014, but a steady stage of decoupling had not been achieved yet. Based on the decomposition analysis, the total water footprint mainly increased along with the production scale. On the contrary, technical level is the most important factor in inhibiting the water footprint. In addition, the effect of industrial structure adjustment is relatively weak.

Ligand-receptor Interactions by NMR Spectroscopy

Directory of Open Access Journals (Sweden)

Novak. P.

2008-04-01

Full Text Available Today NMR spectroscopy is a method of choice for elucidation of interactions between biomolecules and the potential ligands. Knowledge on these interactions is an essential prerequisite for the rational drug design. The most important contribution of NMR to drug design a few years ago was the 3D structure determination of proteins. Besides delivering the 3D structures of the free proteins as a raw material for the modeling studies on ligand binding, NMR can directly yield valuable experimental data on the biologically important protein-ligand complexes. In addition to X-ray diffraction, NMR spectroscopy can provide information on the internal protein dynamics ordynamics of intermolecular interactions. Changes in NMR parameters allow us to detect ("SAR by NMR" and quantitatively determine binding affinities (titration, diffusion NMR experiments, etc. of potential ligands. Also, it is possible to determine the binding site and conformations of ligands, receptors and receptor-ligand complexes with the help of NMR methods such as tr-NOESY. Epitopes or functional groups responsible for binding of ligands to the receptor can be identified by employing STD or WaterLOGSY experiments. In this review are described some of the most frequent NMR methods for the characterization of the interactions between biomolecules and ligands, together with their advantages and disadvantages.

Frustration-guided motion planning reveals conformational transitions in proteins.

Science.gov (United States)

Budday, Dominik; Fonseca, Rasmus; Leyendecker, Sigrid; van den Bedem, Henry

2017-10-01

Proteins exist as conformational ensembles, exchanging between substates to perform their function. Advances in experimental techniques yield unprecedented access to structural snapshots of their conformational landscape. However, computationally modeling how proteins use collective motions to transition between substates is challenging owing to a rugged landscape and large energy barriers. Here, we present a new, robotics-inspired motion planning procedure called dCC-RRT that navigates the rugged landscape between substates by introducing dynamic, interatomic constraints to modulate frustration. The constraints balance non-native contacts and flexibility, and instantaneously redirect the motion towards sterically favorable conformations. On a test set of eight proteins determined in two conformations separated by, on average, 7.5 Å root mean square deviation (RMSD), our pathways reduced the Cα atom RMSD to the goal conformation by 78%, outperforming peer methods. We then applied dCC-RRT to examine how collective, small-scale motions of four side-chains in the active site of cyclophilin A propagate through the protein. dCC-RRT uncovered a spatially contiguous network of residues linked by steric interactions and collective motion connecting the active site to a recently proposed, non-canonical capsid binding site 25 Å away, rationalizing NMR and multi-temperature crystallography experiments. In all, dCC-RRT can reveal detailed, all-atom molecular mechanisms for small and large amplitude motions. Source code and binaries are freely available at https://github.com/ExcitedStates/KGS/. © 2017 Wiley Periodicals, Inc.

Accuracy of dynamical-decoupling-based spectroscopy of Gaussian noise

Science.gov (United States)

Szańkowski, Piotr; Cywiński, Łukasz

2018-03-01

The fundamental assumption of dynamical-decoupling-based noise spectroscopy is that the coherence decay rate of qubit (or qubits) driven with a sequence of many pulses, is well approximated by the environmental noise spectrum spanned on frequency comb defined by the sequence. Here we investigate the precise conditions under which this commonly used spectroscopic approach is quantitatively correct. To this end we focus on two representative examples of spectral densities: the long-tailed Lorentzian, and finite-ranged Gaussian—both expected to be encountered when using the qubit for nanoscale nuclear resonance imaging. We have found that, in contrast to Lorentz spectrum, for which the corrections to the standard spectroscopic formulas can easily be made negligible, the spectra with finite range are more challenging to reconstruct accurately. For Gaussian line shape of environmental spectral density, direct application of the standard dynamical-decoupling-based spectroscopy leads to erroneous attribution of long-tail behavior to the reconstructed spectrum. Fortunately, artifacts such as this, can be completely avoided with the simple extension to standard reconstruction method.

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

NARCIS (Netherlands)

Rodin, VV; Knight, DP

2004-01-01

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

Fractional Langevin Equation Model for Characterization of Anomalous Brownian Motion from NMR Signals

Science.gov (United States)

Lisý, Vladimír; Tóthová, Jana

2018-02-01

Nuclear magnetic resonance is often used to study random motion of spins in different systems. In the long-time limit the current mathematical description of the experiments allows proper interpretation of measurements of normal and anomalous diffusion. The shorter-time dynamics is however correctly considered only in a few works that do not go beyond the standard Langevin theory of the Brownian motion (BM). In the present work, the attenuation function S (t) for an ensemble of spins in a magnetic-field gradient, expressed in a form applicable for any kind of stationary stochastic dynamics of spins with or without a memory, is calculated in the frame of the model of fractional BM. The solution of the model for particles trapped in a harmonic potential is obtained in a simple way and used for the calculation of S (t). In the limit of free particles coupled to a fractal heat bath, the results compare favorably with experiments acquired in human neuronal tissues.

Loss of conformational entropy in protein folding calculated using realistic ensembles and its implications for NMR-based calculations

Science.gov (United States)

Baxa, Michael C.; Haddadian, Esmael J.; Jumper, John M.; Freed, Karl F.; Sosnick, Tobin R.

2014-01-01

The loss of conformational entropy is a major contribution in the thermodynamics of protein folding. However, accurate determination of the quantity has proven challenging. We calculate this loss using molecular dynamic simulations of both the native protein and a realistic denatured state ensemble. For ubiquitin, the total change in entropy is TΔSTotal = 1.4 kcal⋅mol−1 per residue at 300 K with only 20% from the loss of side-chain entropy. Our analysis exhibits mixed agreement with prior studies because of the use of more accurate ensembles and contributions from correlated motions. Buried side chains lose only a factor of 1.4 in the number of conformations available per rotamer upon folding (ΩU/ΩN). The entropy loss for helical and sheet residues differs due to the smaller motions of helical residues (TΔShelix−sheet = 0.5 kcal⋅mol−1), a property not fully reflected in the amide N-H and carbonyl C=O bond NMR order parameters. The results have implications for the thermodynamics of folding and binding, including estimates of solvent ordering and microscopic entropies obtained from NMR. PMID:25313044

Do 'green' taxes work? Decoupling environmental pressures and economic growth

DEFF Research Database (Denmark)

Andersen, Mikael Skou

2005-01-01

This essay intends to shed light on whether environmental taxation can help to decouple environmental pressures from economic growth, a policy outcome widely desired and particularly pressing in the context of climate change where radical measures are needed to curb CO2 build up....

J-UNIO protocol used for NMR structure determination of the 206-residue protein NP-346487.1 from Streptococcus pneumoniae TIGR4

Energy Technology Data Exchange (ETDEWEB)

Jaudzems, Kristaps [Latvian Institute of Organic Synthesis (Latvia); Pedrini, Bill [Paul Scherrer Institute (PSI), SwissFEL Project (Switzerland); Geralt, Michael; Serrano, Pedro; Wüthrich, Kurt, E-mail: wuthrich@scripps.edu [The Scripps Research Institute, Department of Integrative Structural and Computational Biology (United States)

2015-01-15

The NMR structure of the 206-residue protein NP-346487.1 was determined with the J-UNIO protocol, which includes extensive automation of the structure determination. With input from three APSY-NMR experiments, UNIO-MATCH automatically yielded 77 % of the backbone assignments, which were interactively validated and extended to 97 %. With an input of the near-complete backbone assignments and three 3D heteronuclear-resolved [{sup 1}H,{sup 1}H]-NOESY spectra, automated side chain assignment with UNIO-ATNOS/ASCAN resulted in 77 % of the expected assignments, which was extended interactively to about 90 %. Automated NOE assignment and structure calculation with UNIO-ATNOS/CANDID in combination with CYANA was used for the structure determination of this two-domain protein. The individual domains in the NMR structure coincide closely with the crystal structure, and the NMR studies further imply that the two domains undergo restricted hinge motions relative to each other in solution. NP-346487.1 is so far the largest polypeptide chain to which the J-UNIO structure determination protocol has successfully been applied.

Advanced NMR technology for bioscience and biotechnology

Energy Technology Data Exchange (ETDEWEB)

Hammel, P.C.; Hernandez, G.; Trewhella, J.; Unkefer, C.J. [Los Alamos National Lab., NM (US); Boumenthal, D.K. [Univ. of Utah, Salt Lake City, UT (US); Kennedy, M.A. [Pacific Northwest National Lab., Richland, WA (US); Moore, G.J. [Wayne State Univ., Detroit, MI (US)

1998-11-01

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). NMR plays critical roles in bioscience and biotechnology in both imaging and structure determination. NMR is limited, however, by the inherent low sensitivity of the NMR experiment and the demands for spectral resolution required to study biomolecules. The authors addressed both of these issues by working on the development of NMR force microscopy for molecular imaging, and high field NMR with isotope labeling to overcome limitations in the size of biomolecules that can be studied using NMR. A novel rf coil design for NMR force microscopy was developed that increases the limits of sensitivity in magnetic resonance detection for imaging, and the authors demonstrated sub-surface spatial imaging capabilities. The authors also made advances in the miniaturization of two critical NMR force microscope components. They completed high field NMR and isotope labeling studies of a muscle protein complex which is responsible for regulating muscle contraction and is too large for study using conventional NMR approaches.

Functional studies using NMR

International Nuclear Information System (INIS)

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

1986-01-01

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

Customer Order Decoupling Point Selection Model in Mass Customization Based on MAS

Institute of Scientific and Technical Information of China (English)

XU Xuanguo; LI Xiangyang

2006-01-01

Mass customization relates to the ability of providing individually designed products or services to customer with high process flexibility or integration. Literatures on mass customization have been focused on mechanism of MC, but little on customer order decoupling point selection. The aim of this paper is to present a model for customer order decoupling point selection of domain knowledge interactions between enterprises and customers in mass customization. Based on the analysis of other researchers' achievements combining the demand problems of customer and enterprise, a model of group decision for customer order decoupling point selection is constructed based on quality function deployment and multi-agent system. Considering relatively the decision makers of independent functional departments as independent decision agents, a decision agent set is added as the third dimensionality to house of quality, the cubic quality function deployment is formed. The decision-making can be consisted of two procedures: the first one is to build each plane house of quality in various functional departments to express each opinions; the other is to evaluate and gather the foregoing sub-decisions by a new plane quality function deployment. Thus, department decision-making can well use its domain knowledge by ontology, and total decision-making can keep simple by avoiding too many customer requirements.

Near extremal intersecting giants and new decoupled sectors in N = 4 SYM

International Nuclear Information System (INIS)

Fareghbal, R.; Gowdigere, C.N.; Mosaffa, A.E.; Sheikh-Jabbari, M. M.

2008-01-01

We study near-horizon limits of near-extremal charged black hole solutions to five-dimensional U(1) 3 gauged supergravity carrying two charges, extending the recent work of Balasubramanian et al. We show that there are two near-horizon decoupling limits for the near-extremal black holes, one corresponding to the near-BPS case and the other for the far from BPS case. Both of these limits are only defined on the 10d IIB uplift of the 5d black holes, resulting in a decoupled geometry with a six-dimensional part (conformal to) a rotating BTZ x S 3 . We study various aspects of these decoupling limits both from the gravity side and the dual field theory side. For the latter we argue that there should be two different, but equivalent, dual gauge theory descriptions, one in terms of the 2d CFT's dual to the rotating BTZ and the other as certain large R-charge sectors of d = 4, N = 4 U(N) SYM theory. We discuss new BMN-type sectors of the N = 4 SYM in the N → ∞ limit in which the engineering dimensions scale as N 3/2 (for the near-BPS case) and as N 2 (for the far from BPS case). (author)

Urban land use decouples plant-herbivore-parasitoid interactions at multiple spatial scales.

Directory of Open Access Journals (Sweden)

Amanda E Nelson

Full Text Available Intense urban and agricultural development alters habitats, increases fragmentation, and may decouple trophic interactions if plants or animals cannot disperse to needed resources. Specialist insects represent a substantial proportion of global biodiversity and their fidelity to discrete microhabitats provides a powerful framework for investigating organismal responses to human land use. We sampled site occupancy and densities for two plant-herbivore-parasitoid systems from 250 sites across a 360 km2 urban/agricultural landscape to ask whether and how human development decouples interactions between trophic levels. We compared patterns of site occupancy, host plant density, herbivory and parasitism rates of insects at two trophic levels with respect to landcover at multiple spatial scales. Geospatial analyses were used to identify landcover characters predictive of insect distributions. We found that herbivorous insect densities were decoupled from host tree densities in urban landcover types at several spatial scales. This effect was amplified for the third trophic level in one of the two insect systems: despite being abundant regionally, a parasitoid species was absent from all urban/suburban landcover even where its herbivore host was common. Our results indicate that human land use patterns limit distributions of specialist insects. Dispersal constraints associated with urban built development are specifically implicated as a limiting factor.

Mitigation of ground motion effects via feedback systems in the Compact Linear Collider

CERN Document Server

Pfingstner, Jürgen; Schmickler, Hermann; Schulte, Daniel

The Compact Linear Collider (CLIC) is a future multi-TeV electron positron collider, which is currently being designed at CERN. To achieve its ambitious goals, CLIC has to produce particle beams of the highest quality, which makes the accelerator very sensitive to ground motion. Four mitigation methods have been foreseen by the CLIC design group to cope with the feasibility issue of ground motion. This thesis is concerned with the design of one of these mitigation methods, named linac feedback (L-FB), but also with the simultaneous simulation and validation of all mitigation methods. Additionally, a technique to improve the quality of the indispensable system knowledge has been developed. The L-FB suppresses beam oscillations along the accelerator. Its design is based on the decoupling of the overall accelerator system into independent channels. For each channel an individual compensator is found with the help of a semi- automatic control synthesis procedure. This technique allows the designer to incorporate ...

Motion control of rigid bodies in SE(3)

Science.gov (United States)

Roza, Ashton

This thesis investigates the control of motion for a general class of vehicles that rotate and translate in three-space, and are propelled by a thrust vector which has fixed direction in body frame. The thesis addresses the problems of path following and position control. For path following, a feedback linearization controller is presented that makes the vehicle follow an arbitrary closed curve while simultaneously allowing the designer to specify the velocity profile of the vehicle on the path and its heading. For position control, a two-stage approach is presented that decouples position control from attitude control, allowing for a modular design and yielding almost global asymptotic stability of any desired hovering equilibrium. The effectiveness of the proposed method is verified both in simulation and experimentally by means of a hardware-in-the-loop setup emulating a co-axial helicopter.

(13)C MRS of human brain at 7 Tesla using [2-(13)C]glucose infusion and low power broadband stochastic proton decoupling.

Science.gov (United States)

Li, Shizhe; An, Li; Yu, Shao; Ferraris Araneta, Maria; Johnson, Christopher S; Wang, Shumin; Shen, Jun

2016-03-01

Carbon-13 ((13)C) MR spectroscopy (MRS) of the human brain at 7 Tesla (T) may pose patient safety issues due to high radiofrequency (RF) power deposition for proton decoupling. The purpose of present work is to study the feasibility of in vivo (13)C MRS of human brain at 7 T using broadband low RF power proton decoupling. Carboxylic/amide (13)C MRS of human brain by broadband stochastic proton decoupling was demonstrated on a 7 T scanner. RF safety was evaluated using the finite-difference time-domain method. (13)C signal enhancement by nuclear Overhauser effect (NOE) and proton decoupling was evaluated in both phantoms and in vivo. At 7 T, the peak amplitude of carboxylic/amide (13)C signals was increased by a factor of greater than 4 due to the combined effects of NOE and proton decoupling. The 7 T (13)C MRS technique used decoupling power and average transmit power of less than 35 watts (W) and 3.6 W, respectively. In vivo (13)C MRS studies of human brain can be performed at 7 T, well below the RF safety threshold, by detecting carboxylic/amide carbons with broadband stochastic proton decoupling. © 2015 Wiley Periodicals, Inc.

Toward yrast spectroscopy in soft vibrational nuclei. A microscopic theory of the large amplitude collective motion of soft nuclei

International Nuclear Information System (INIS)

Marumori, Toshio; Kuriyama, Atsushi; Sakata, Fumihiko

1980-01-01

In a formally parallel way with that exciting progress has been recently achieved in understanding the yrast spectra of the rotational nuclei in terms of the quasi-particle motion in the rotating frame, an attempt to understand the yrast spectra of the vibrational nuclei in terms of the quasi-particle motion is proposed. The essential idea is to introduce the quasi-particle motion in a generalized vibrating frame, which can be regarded as a rotating frame in the gauge space of 'physical' phonons where the number of the physical phonons plays the role of the angular momentum. On the basis of a simple fundamental principle called as the 'invariance principle of the Schroedinger equation', which leads us to the 'maximal decoupling' between the physical phonon and the intrinsic modes, it is shown that the vibrational frame as well as the physical-phonon-number operator represented by the quasi-particles can be self-consistently determined. A new scope toward the yrast spectroscopy of the vibrational nuclei in terms of the quasi-particle motion is discussed

Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods

Energy Technology Data Exchange (ETDEWEB)

Bingol, Kerem

2018-04-18

Metabolomics has made significant progress in multiple fronts in the last 18 months. This minireview aimed to give an overview of these advancements in the light of their contribution to targeted and untargeted metabolomics. New computational approaches have emerged to overcome manual absolute quantitation step of metabolites in 1D 1H NMR spectra. This provides more consistency between inter-laboratory comparisons. Integration of 2D NMR metabolomics databases under a unified web server allowed very accurate identification of the metabolites that have been catalogued in these databases. For the remaining uncatalogued and unknown metabolites, new cheminformatics approaches have been developed by combining NMR and mass spectrometry. These hybrid NMR/MS approaches accelerated the identification of unknowns in untargeted studies, and now they are allowing to profile ever larger number of metabolites in application studies.

Magic Angle Spinning NMR Metabolomics

Energy Technology Data Exchange (ETDEWEB)

Zhi Hu, Jian

2016-01-01

Nuclear Magnetic Resonance (NMR) spectroscopy is a non-destructive, quantitative, reproducible, untargeted and unbiased method that requires no or minimal sample preparation, and is one of the leading analytical tools for metabonomics research [1-3]. The easy quantification and the no need of prior knowledge about compounds present in a sample associated with NMR are advantageous over other techniques [1,4]. 1H NMR is especially attractive because protons are present in virtually all metabolites and its NMR sensitivity is high, enabling the simultaneous identification and monitoring of a wide range of low molecular weight metabolites.

General solution to inhomogeneous dephasing and smooth pulse dynamical decoupling

Science.gov (United States)

Zeng, Junkai; Deng, Xiu-Hao; Russo, Antonio; Barnes, Edwin

2018-03-01

In order to achieve the high-fidelity quantum control needed for a broad range of quantum information technologies, reducing the effects of noise and system inhomogeneities is an essential task. It is well known that a system can be decoupled from noise or made insensitive to inhomogeneous dephasing dynamically by using carefully designed pulse sequences based on square or delta-function waveforms such as Hahn spin echo or CPMG. However, such ideal pulses are often challenging to implement experimentally with high fidelity. Here, we uncover a new geometrical framework for visualizing all possible driving fields, which enables one to generate an unlimited number of smooth, experimentally feasible pulses that perform dynamical decoupling or dynamically corrected gates to arbitrarily high order. We demonstrate that this scheme can significantly enhance the fidelity of single-qubit operations in the presence of noise and when realistic limitations on pulse rise times and amplitudes are taken into account.

Performance improvement of VAV air conditioning system through feedforward compensation decoupling and genetic algorithm

International Nuclear Information System (INIS)

Wang Jun; Wang Yan

2008-01-01

VAV (variable air volume) control system has the feature of multi-control loops. While all the control loops are working together, they interfere and influence each other. This paper designs the decoupling compensation unit in VAV system in the method of feedforward compensation. This paper also designs the controller parameters of VAV system by means of inverse deducing and the genetic algorithm. Experimental results demonstrate that the combination of the feedforward compensation decoupling and the controller optimization by genetic algorithm can improve the performance of the VAV control system

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

Science.gov (United States)

Courtney, Joseph M; Rienstra, Chad M

2016-08-01

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

Decoupling of a tight-fit transceiver phased array for human brain imaging at 9.4T: Loop overlapping rediscovered.

Science.gov (United States)

Avdievich, Nikolai I; Giapitzakis, Ioannis-Angelos; Pfrommer, Andreas; Henning, Anke

2018-02-01

To improve the decoupling of a transceiver human head phased array at ultra-high fields (UHF, ≥ 7T) and to optimize its transmit (Tx) and receive (Rx) performance, a single-row eight-element (1 × 8) tight-fit transceiver overlapped loop array was developed and constructed. Overlapping the loops increases the RF field penetration depth but can compromise decoupling by generating substantial mutual resistance. Based on analytical modeling, we optimized the loop geometry and relative positioning to simultaneously minimize the resistive and inductive coupling and constructed a 9.4T eight-loop transceiver head phased array decoupled entirely by overlapping loops. We demonstrated that both the magnetic and electric coupling between adjacent loops is compensated at the same time by overlapping and nearly perfect decoupling (below -30 dB) can be obtained without additional decoupling strategies. Tx-efficiency and SNR of the overlapped array outperformed that of a common UHF gapped array of similar dimensions. Parallel Rx-performance was also not compromised due to overlapping the loops. As a proof of concept we developed and constructed a 9.4T (400 MHz) overlapped transceiver head array based on results of the analytical modeling. We demonstrated that at UHF overlapping loops not only provides excellent decoupling but also improves both Tx- and Rx-performance. Magn Reson Med 79:1200-1211, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

A critical realist perspective on decoupling negative environmental impacts from housing sector growth and economic growth

DEFF Research Database (Denmark)

Xue, Jin

2012-01-01

The question that motivates this article has been a matter of dispute: Is it possible to combine perpetual economic growth and longterm environmental sustainability based on the premise that economic growth can be fully decoupled from negative environmental impacts? The article addresses...... this question from the position of critical realism. An empirical study focusing on the housing sector is conducted, indicating that housing stock growth and economic growth have been, at best, weakly decoupled from environmental impacts. In the long run, it seems implausible that the degree of decoupling can...... be increased at a rate sufficient to compensate for continual growth in the volume of housing stock. A further elaboration of the topic at an ontological level leads to the conclusion that continual economic growth and long-term environmental sustainability can hardly be combined....

Application of a self-consistent theory of large amplitude collective motion to the generalized Meshkov-Glick-Lipkin model

International Nuclear Information System (INIS)

Umar, A.S.; Klein, A.

1986-01-01

A recent formulation of the theory of large amplitude collective motion in the adiabatic limit is applied to a generalized monopole shell model. Numerical calculations are carried out for the three-level model, approximately equivalent to a classical system with two degrees of freedom. Our results go somewhat beyond previous treatments of this system and provide substantiation for the validity of the method, in suitable parameter ranges, as a way of recognizing and decoupling the collective and the non-collective degrees of freedom. (orig.)

NMR-based milk metabolomics

DEFF Research Database (Denmark)

Sundekilde, Ulrik; Larsen, Lotte Bach; Bertram, Hanne Christine S.

2013-01-01

and processing capabilities of bovine milk is closely associated to milk composition. Metabolomics is ideal in the study of the low-molecular-weight compounds in milk, and this review focuses on the recent nuclear magnetic resonance (NMR)-based metabolomics trends in milk research, including applications linking...... compounds. Furthermore, metabolomics applications elucidating how the differential regulated genes affects milk composition are also reported. This review will highlight the recent advances in NMR-based metabolomics on milk, as well as give a brief summary of when NMR spectroscopy can be useful for gaining...

Coupling and decoupling

International Nuclear Information System (INIS)

Ravenal, E.C.

1988-01-01

This paper reports on the prospects of coupling and decoupling for extended deterrence. Thirty-eight years after the foundation of NATO, the defence of Western Europe still rests on the proposition that an American president will invite the destruction of US cities and the incineration of 100 million of its citizens to repel a Soviet incursion or resist a Soviet ultimatum in Western Europe. On its face, America's war plan---never denied by any president from Truman to Reagan, or by any Secretary of State from George Marshall to George Shultz---is the first use of nuclear weapons, if necessary, to defend Europe. Thus America threatens to turn local defeat into global holocaust. But under the surface, America's nuclear commitment to Europe is not so sure. The word that encapsulates this problem is coupling. Not the title of an Updike novel or an anthropological treatise by Margaret Mead, coupling is a term of art used by strategic analysts to connote the integrity of the chain of escalation, from conventional war in Europe, to theatre nuclear weapons, to the final use of America's ultimate strategic weapon

A decoupling approach to classical data transmission over quantum channels

DEFF Research Database (Denmark)

Dupont-Dupuis, Fréderic; Szehr, Oleg; Tomamichel, Marco

2014-01-01

be solved this way, one of the most basic coding problems remains impervious to a direct application of this method, sending classical information through a quantum channel. We will show that this problem can, in fact, be solved using decoupling ideas, specifically by proving a dequantizing theorem, which...

NMR imaging of cerebral infarction

International Nuclear Information System (INIS)

Takusagawa, Yoshihiko; Yamaoka, Naoki; Doi, Kazuaki; Okada, Keisei

1987-01-01

One hundred and five patients with cerebral infarction were studied by nuclear magnetic resonance (NMR) CT (resistive type of magnet with strength of 0.1 tesla) and X-ray CT. Pulse sequences used saturation recovery (Tr = 600 mSec), Inversion recovery (Tr = 500 mSec, Td = 300 mSec) and spin echo (Tr = 1500 mSec, Te = 40, 80, 120, 160 mSec). Fifteen cases were examined by NMR-CT within 24 hours from onset. Proton NMR imaging could not detect cerebral ischemia as early as 2 hours after onset, but except could detect the lesions in Se image the area of cerebral infarct 3 hours after onset. After 5 hours from onset image changes in SE were evident and corresponded to the area of cerebral infarct, but image changes in IR could not fully delineate the infarcted area. NMR images of 41 year-old woman with cerebral embolism by MCA trunck occlusion associated with mitral stenosis were presented, and NMR-CT was examined 10 hours, 9th and 43th days after episode of MCA occlusion. Sixty patents (64 times) with lacunar infarction were studied by NMR-CT and X-ray CT. The inversion recovery images were used mainly for detection of lesions and comparison with X-ray CT. In 160 lesions which were detected by NMR-CT or X-ray CT, could 156 lesions be detected by NMR-CT and 78 lesions by X-ray CT. Inversion recovery images were more useful for detection of lacunes than X-ray CT. Calculated T1 and T2 values prolonged with time course from onset. (author)

Functions and requirements document, WESF decoupling project, low-level liquid waste system

Energy Technology Data Exchange (ETDEWEB)

Rasmussen, J.H., Fluor Daniel Hanford

1997-02-27

The Waste Encapsulation and Storage Facility (WESF) was constructed in 1974 to encapsulate and store cesium and strontium which were isolated at B Plant from underground storage tank waste. The WESF, Building 225-B, is attached physically to the west end of B Plant, Building 221-B, 200 East area. The WESF currently utilizes B Plant facilities for disposing liquid and solid waste streams. With the deactivation of B Plant, the WESF Decoupling Project will provide replacement systems allowing WESF to continue operations independently from B Plant. Four major systems have been identified to be replaced by the WESF Decoupling Project, including the following: Low Level Liquid Waste System, Solid Waste Handling System, Liquid Effluent Control System, and Deionized Water System.

Sup(1)H n.m.r. relaxation of radiation induced crosslinking in polyester-styrene systems

International Nuclear Information System (INIS)

Andreis, M.; Veksli, Z.; Ranogajec, F.; Hedvig, P.

1989-01-01

The structure and dynamics of a network formed by radiation induced crosslinking of polyesters based on 1,6-hexane diol and 1,2-propylene glycol and maleic anhydride (HDF and PGF, respectively) with styrene is studied by proton pulsed n.m.r. spectroscopy. The dependence of spin-lattice, T 1 , and spin-spin, T 2 , relaxation times on the structure of polyester chain, molar ratios of styrene to polyester unsaturations and the radiation doses are analysed in terms of network formation and structure, and their effect on molecular motion. Above the gel point, at temperatures above the glass transition, the presence of two T 2 components reflects the heterogeneity of the network structure in both resins. Parallel with the n.m.r. relaxation measurements the crosslink density was determined from the extracted gel phase or double bonds (fumaric and styrene) participating in the crosslinking process. (author)

β-NMR sample optimization

CERN Document Server

Zakoucka, Eva

2013-01-01

During my summer student programme I was working on sample optimization for a new β-NMR project at the ISOLDE facility. The β-NMR technique is well-established in solid-state physics and just recently it is being introduced for applications in biochemistry and life sciences. The β-NMR collaboration will be applying for beam time to the INTC committee in September for three nuclei: Cu, Zn and Mg. Sample optimization for Mg was already performed last year during the summer student programme. Therefore sample optimization for Cu and Zn had to be completed as well for the project proposal. My part in the project was to perform thorough literature research on techniques studying Cu and Zn complexes in native conditions, search for relevant binding candidates for Cu and Zn applicable for ß-NMR and eventually evaluate selected binding candidates using UV-VIS spectrometry.

Microprocessorized NMR measurement

International Nuclear Information System (INIS)

Rijllart, A.

1984-01-01

An MC68000 CAMAC microprocessor system for fast and accurate NMR signal measurement will be presented. A stand-alone CAMAC microprocessor system (MC68000 STAC) with a special purpose interface sweeps a digital frequency synthesizer and digitizes the NMR signal with a 16-bit ADC of 17 μs conversion time. It averages the NMR signal data over many sweeps and then transfers it through CAMAC to a computer for calculation of the signal parameters. The computer has full software control over the timing and sweep settings of this signal averager, and thus allows optimization of noise suppression. Several of these processor systems can be installed in the same crate for parallel processing, and the flexibility of the STAC also allows easy adaptation to other applications such as transient recording or phase-sensitive detection. (orig.)

Fourier transform n.m.r. spectroscopy

International Nuclear Information System (INIS)

Shaw, D.

1976-01-01

This book is orientated to techniques rather than applications. The basic theory of n.m.r. is dealt with in a unified approach to the Fourier theory. The middle section of the book concentrates on the practical aspects of Fourier n.m.r., both instrumental and experimental. The final chapters briefly cover general application of n.m.r., but concentrate strongly on those areas where Fourier n.m.r. can give information which is not available by conventional techniques

Nonlinear Decoupling Control With ANFIS-Based Unmodeled Dynamics Compensation for a Class of Complex Industrial Processes.

Science.gov (United States)

Zhang, Yajun; Chai, Tianyou; Wang, Hong; Wang, Dianhui; Chen, Xinkai

2018-06-01

Complex industrial processes are multivariable and generally exhibit strong coupling among their control loops with heavy nonlinear nature. These make it very difficult to obtain an accurate model. As a result, the conventional and data-driven control methods are difficult to apply. Using a twin-tank level control system as an example, a novel multivariable decoupling control algorithm with adaptive neural-fuzzy inference system (ANFIS)-based unmodeled dynamics (UD) compensation is proposed in this paper for a class of complex industrial processes. At first, a nonlinear multivariable decoupling controller with UD compensation is introduced. Different from the existing methods, the decomposition estimation algorithm using ANFIS is employed to estimate the UD, and the desired estimating and decoupling control effects are achieved. Second, the proposed method does not require the complicated switching mechanism which has been commonly used in the literature. This significantly simplifies the obtained decoupling algorithm and its realization. Third, based on some new lemmas and theorems, the conditions on the stability and convergence of the closed-loop system are analyzed to show the uniform boundedness of all the variables. This is then followed by the summary on experimental tests on a heavily coupled nonlinear twin-tank system that demonstrates the effectiveness and the practicability of the proposed method.

Fundamentals of Protein NMR Spectroscopy

CERN Document Server

Rule, Gordon S

2006-01-01

NMR spectroscopy has proven to be a powerful technique to study the structure and dynamics of biological macromolecules. Fundamentals of Protein NMR Spectroscopy is a comprehensive textbook that guides the reader from a basic understanding of the phenomenological properties of magnetic resonance to the application and interpretation of modern multi-dimensional NMR experiments on 15N/13C-labeled proteins. Beginning with elementary quantum mechanics, a set of practical rules is presented and used to describe many commonly employed multi-dimensional, multi-nuclear NMR pulse sequences. A modular analysis of NMR pulse sequence building blocks also provides a basis for understanding and developing novel pulse programs. This text not only covers topics from chemical shift assignment to protein structure refinement, as well as the analysis of protein dynamics and chemical kinetics, but also provides a practical guide to many aspects of modern spectrometer hardware, sample preparation, experimental set-up, and data pr...

An introduction to biological NMR spectroscopy

International Nuclear Information System (INIS)

Marion, Dominique

2013-01-01

NMR spectroscopy is a powerful tool for biologists interested in the structure, dynamics, and interactions of biological macromolecules. This review aims at presenting in an accessible manner the requirements and limitations of this technique. As an introduction, the history of NMR will highlight how the method evolved from physics to chemistry and finally to biology over several decades. We then introduce the NMR spectral parameters used in structural biology, namely the chemical shift, the J-coupling, nuclear Overhauser effects, and residual dipolar couplings. Resonance assignment, the required step for any further NMR study, bears a resemblance to jigsaw puzzle strategy. The NMR spectral parameters are then converted into angle and distances and used as input using restrained molecular dynamics to compute a bundle of structures. When interpreting a NMR-derived structure, the biologist has to judge its quality on the basis of the statistics provided. When the 3D structure is a priori known by other means, the molecular interaction with a partner can be mapped by NMR: information on the binding interface as well as on kinetic and thermodynamic constants can be gathered. NMR is suitable to monitor, over a wide range of frequencies, protein fluctuations that play a crucial role in their biological function. In the last section of this review, intrinsically disordered proteins, which have escaped the attention of classical structural biology, are discussed in the perspective of NMR, one of the rare available techniques able to describe structural ensembles. This Tutorial is part of the International Proteomics Tutorial Programme (IPTP 16 MCP). (authors)

Optical pumping and xenon NMR

International Nuclear Information System (INIS)

Raftery, M.D.

1991-11-01

Nuclear Magnetic Resonance (NMR) spectroscopy of xenon has become an important tool for investigating a wide variety of materials, especially those with high surface area. The sensitivity of its chemical shift to environment, and its chemical inertness and adsorption properties make xenon a particularly useful NMR probe. This work discusses the application of optical pumping to enhance the sensitivity of xenon NMR experiments, thereby allowing them to be used in the study of systems with lower surface area. A novel method of optically-pumping 129 Xe in low magnetic field below an NMR spectrometer and subsequent transfer of the gas to high magnetic field is described. NMR studies of the highly polarized gas adsorbed onto powdered samples with low to moderate surface areas are now possible. For instance, NMR studies of optically-pumped xenon adsorbed onto polyacrylic acid show that xenon has a large interaction with the surface. By modeling the low temperature data in terms of a sticking probability and the gas phase xenon-xenon interaction, the diffusion coefficient for xenon at the surface of the polymer is determined. The sensitivity enhancement afforded by optical pumping also allows the NMR observation of xenon thin films frozen onto the inner surfaces of different sample cells. The geometry of the thin films results in interesting line shapes that are due to the bulk magnetic susceptibility of xenon. Experiments are also described that combine optical pumping with optical detection for high sensitivity in low magnetic field to observe the quadrupoler evolution of 131 Xe spins at the surface of the pumping cells. In cells with macroscopic asymmetry, a residual quadrupolar interaction causes a splitting in the 131 Xe NMR frequencies in bare Pyrex glass cells and cells with added hydrogen

Nuclear magnetic resonance method and apparatus for reducing motion artifacts

International Nuclear Information System (INIS)

Bailes, D.R.

1988-01-01

A nuclear magnetic resonance apparatus for imaging a region of a body in which part of the region is moving with a motion such that its displacement with respect to time is a nonmonotonic function during a time period over which a plurality of NMR data signals, which together define an image, are collected. The apparatus is described comprising: excitation means arranged to excite nuclear magnetic spins preferentially in the region; encoding means arranged to encode the magnetic spins; data collection means arranged to collect data signals representative of encoded magnetic spins; display means responsive to collected data signals to display an image of the region; measuring means arranged to produce an output indicative of the displacement of the moving part of the region; and control means for controlling the encoding means during the time period in dependence on the output of the measuring means so that data signals collected during the time period are collected in an order dependent on the motion such that motion artifacts are reduced

Use of UPFC device controlled by fuzzy logic controllers for decoupled power flow control

Directory of Open Access Journals (Sweden)

Ivković Sanja

2014-01-01

Full Text Available This paper investigates the possibility of decoupled active and reactive power flow control in a power system using a UPFC device controlled by fuzzy logic controllers. A Brief theoretical review of the operation principles and applications of UPFC devices and design principles of the fuzzy logic controller used are given. A Matlab/Simulink model of the system with UPFC, the fuzzy controller setup, and graphs of the results are presented. Conclusions are drawn regarding the possibility of using this system for decoupled control of the power flow in power systems based on analysis of these graphs.

Note on the chemical potential of decoupled matter in the Universe

NARCIS (Netherlands)

Nieuwenhuizen, T.M.; Pombo, C.

2011-01-01

Textbooks on cosmology exhibit a thermodynamic inconsistency for free streaming, decoupled matter. It is connected here to the chemical potential, which deviates from its equilibrium value μ = @kBT , where @ is the usual parameter of the Fermi-Dirac or Bose-Einstein distribution function.

A disturbance decoupling nonlinear control law for variable speed wind turbines

DEFF Research Database (Denmark)

Thomsen, Sven Creutz; Poulsen, Niels Kjølstad

2007-01-01

This paper describes a nonlinear control law for controlling variable speed wind turbines using feedback linearization. The novel aspect of the control law is its ability to decouple the effect of wind fluctuations. Furthermore, the transformation to feedback linearizable coordinates is chosen...

Spin-chirality decoupling in Heisenberg spin glasses and related systems

OpenAIRE

Kawamura, Hikaru

2006-01-01

Recent studies on the spin and the chirality orderings of the three-dimensional Heisenberg spin glass and related systems are reviewed with particular emphasis on the possible spin-chirality decoupling phenomena. Chirality scenario of real spin-glass transition and its experimental consequence on the ordering of Heisenberg-like spin glasses are discussed.

Solution and solid state NMR studies of the structure and dynamics of C60 and C70

International Nuclear Information System (INIS)

Johnson, R.D.; Yannoni, C.S.; Salem, J.; Meijer, G.; Bethune, D.S.

1991-01-01

This paper investigates the structure and dynamics of C 60 and C 70 with 13 C NMR spectroscopy. In solution, high-resolution spectra reveal that C 60 has a single resonance at 143 ppm, indicating a strained, aromatic system with high symmetry. This is strong evidence for a C 60 soccer ball geometry. A 2D NMR INADEQUATE experiment on 13 C-enriched C 70 reveals the bonding connectivity to be a linear string, in firm support of the proposed rugby ball structure with D 5h symmetry, and furnishes resonance assignments. Solid state NMR spectra of C 60 at ambient temperatures yield a narrow resonance, indicative of rapid molecular reorientation. Variable temperature T 1 measurements show that the rotational correlation time is ∼ 10 - 9 s at 230 K. At 77 K, this time increases to more than 1 ms, and the 13 C NMR spectrum of C 60 is a powder pattern due to chemical shift anisotropy (tensor components 220, 186, 40 ppm). At intermediate temperatures a narrow peak is superimposed on the powder pattern, suggesting a distribution of barriers to molecular motion in the sample, or the presence of an additional phase in the solid state. A Carr-Purcell dipolar experiment on C 60 in the solid state allows the first precise determination of the C 60 bond lengths: 1.45 and 1.40 Angstrom

Functional studies using NMR

International Nuclear Information System (INIS)

McCready, V.R.; Leach, M.; Ell, P.J.

1987-01-01

This volume is based on a series of lectures delivered at a one-day teaching symposium on functional and metabolic aspects of NMR measurements held at the Middlesex Hospital Medical School on 1st September 1985 as a part of the European Nuclear Medicine Society Congress. Currently the major emphasis in medical NMR in vivo is on its potential to image and display abnormalities in conventional radiological images, providing increased contrast between normal and abnormal tissue, improved definition of vasculature, and possibly an increased potential for differential diagnosis. Although these areas are undeniably of major importance, it is probable that NMR will continue to complement conventional measurement methods. The major potential benefits to be derived from in vivo NMR measurements are likely to arise from its use as an instrument for functional and metabolic studies in both clinical research and in the everyday management of patients. It is to this area that this volume is directed

Recombinant erythropoietin acutely decreases renal perfusion and decouples the renin-angiotensin-aldosterone system

DEFF Research Database (Denmark)

Aachmann-Andersen, Niels J.; Christensen, Soren J.; Lisbjerg, Kristian

2018-01-01

The effect of recombinant erythropoietin (rhEPO) on renal and systemic hemodynamics was evaluated in a randomized double-blinded, cross-over study. Sixteen healthy subjects were tested with placebo, or low-dose rhEPO for 2 weeks, or high-dose rhEPO for 3 days. Subjects refrained from excessive salt...... that seems to decouple the activity of the renin-angiotensin-aldosterone system from changes in renal hemodynamics. This may serve as a negative feed-back mechanism on endogenous synthesis of EPO when circulating levels of EPO are high. These results demonstrates for the first time in humans a direct effect...... of rhEPO on renal hemodynamics and a decoupling of the renin-angiotensin-aldosterone system....

Filter-design perspective applied to dynamical decoupling of a multi-qubit system

International Nuclear Information System (INIS)

Su Zhikun; Jiang Shaoji

2012-01-01

We employ the filter-design perspective and derive the filter functions according to nested Uhrig dynamical decoupling (NUDD) and symmetric dynamical decoupling (SDD) in the pure-dephasing spin-boson model with N qubits. The performances of NUDD and SDD are discussed in detail for a two-qubit system. The analysis shows that (i) SDD outperforms NUDD for the bath with a soft cutoff while NUDD approaches SDD as the cutoff becomes harder; (ii) if the qubits are coupled to a common reservoir, SDD helps to protect the decoherence-free subspace while NUDD destroys it; (iii) when the imperfect control pulses with finite width are considered, NUDD is affected in both the high-fidelity regime and coherence time regime while SDD is affected in the coherence time regime only. (paper)

NMR in structure-based drug design.

Science.gov (United States)

Carneiro, Marta G; Ab, Eiso; Theisgen, Stephan; Siegal, Gregg

2017-11-08

NMR spectroscopy is a powerful technique that can provide valuable structural information for drug discovery endeavors. Here, we discuss the strengths (and limitations) of NMR applications to structure-based drug discovery, highlighting the different levels of resolution and throughput obtainable. Additionally, the emerging field of paramagnetic NMR in drug discovery and recent developments in approaches to speed up and automate protein-observed NMR data collection and analysis are discussed. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

Decoupling of the reparametrization degree of freedom and a generalized probability in quantum cosmology

Science.gov (United States)

Dimakis, N.; Terzis, Petros A.; Zampeli, Adamantia; Christodoulakis, T.

2016-09-01

The high degree of symmetry renders the dynamics of cosmological as well as some black hole spacetimes describable by a system of finite degrees of freedom. These systems are generally known as minisuperspace models. One of their important key features is the invariance of the corresponding reduced actions under reparametrizations of the independent variable, a fact that can be seen as the remnant of the general covariance of the full theory. In the case of a system of n degrees of freedom, described by a Lagrangian quadratic in velocities, one can use the lapse by either gauge fixing it or letting it be defined by the constraint and subsequently substitute into the rest of the equations. In the first case, the system of the second-order equations of motion is solvable for all n accelerations and the constraint becomes a restriction among constants of integration. In the second case, the system can be solved for only n -1 accelerations and the "gauge" freedom is transferred to the choice of one of the scalar degrees of freedom. In this paper, we take the second path and express all n -1 scalar degrees of freedom in terms of the remaining one, say q . By considering these n -1 degrees of freedom as arbitrary but given functions of q , we manage to extract a two-dimensional pure gauge system consisting of the lapse N and the arbitrary q : in a way, we decouple the reparametrization invariance from the rest of the equations of motion, which are thus describing the "true" dynamics. The solution of the corresponding quantum two-dimensional system is used for the definition of a generalized probability for every configuration fi(q ), be it classical or not. The main result is that, interestingly enough, this probability attains its extrema on the classical solution of the initial n -dimensional system.

Anthropocene Dialogues: Decoupling Economic Prosperity from Carbon Emissions

Science.gov (United States)

Tewksbury, J.; Kohm, K.

2017-12-01

Anthropocene magazine is a new science magazine produced by Future Earth. Its mission is to bring together the world's leading scientists, technologists, and creatives to explore on-the-ground stories of sustainability science in action. For AGU 2017, Anthropocene magazine will stage an "Anthropocene Dialogue" based on its July 2017 issue. Anthropocene Dialogues are panel discussions about the successes and challenges of transformative science-policy collaborations by leading science journalists, researchers, and practitioners. The focus of this dialogue is: What are the scientific and technological innovations that drive the decarbonization of economies—from plugging artificial intelligence into electrical grids to new experiments in solar geoengineering. Panelist include: Robert Jackson of the Global Carbon Project discussing the historic decoupling of carbon emissions from GDP, Oliver Morton of The Economist speaking on how geoengineering can be a key element of a decoupling process; Robinson Meyer of The Atlantic outlining a coal "retirement plan" based on supply side economics; Wayt Gibbs of Scientific American tackling the quintessential question, How much energy will the world need? and Mark Harris of IEEE Spectrum looking at new experiments in artificial intelligence that could pull fossil fuels out of electrical grids, factories, data centers, and transit systems. For more information on these stories, visit: anthropocenemagazine.org/in-print/. Free sample copies of the magazine will be available at the session.

Optimal pulse spacing for dynamical decoupling in the presence of a purely dephasing spin bath

International Nuclear Information System (INIS)

Ajoy, Ashok; Alvarez, Gonzalo A.; Suter, Dieter

2011-01-01

Maintaining quantum coherence is a crucial requirement for quantum computation; hence protecting quantum systems against their irreversible corruption due to environmental noise is an important open problem. Dynamical decoupling (DD) is an effective method for reducing decoherence with a low control overhead. It also plays an important role in quantum metrology, where, for instance, it is employed in multiparameter estimation. While a sequence of equidistant control pulses [the Carr-Purcell-Meiboom-Gill (CPMG) sequence] has been ubiquitously used for decoupling, Uhrig recently proposed that a nonequidistant pulse sequence [the Uhrig dynamic decoupling (UDD) sequence] may enhance DD performance, especially for systems where the spectral density of the environment has a sharp frequency cutoff. On the other hand, equidistant sequences outperform UDD for soft cutoffs. The relative advantage provided by UDD for intermediate regimes is not clear. In this paper, we analyze the relative DD performance in this regime experimentally, using solid-state nuclear magnetic resonance. Our system qubits are 13 C nuclear spins and the environment consists of a 1 H nuclear spin bath whose spectral density is close to a normal (Gaussian) distribution. We find that in the presence of such a bath, the CPMG sequence outperforms the UDD sequence. An analogy between dynamical decoupling and interference effects in optics provides an intuitive explanation as to why the CPMG sequence performs better than any nonequidistant DD sequence in the presence of this kind of environmental noise.

NMR spectroscopy using liquid crystal solvents

CERN Document Server

Emsley, JW

2013-01-01

NMR Spectroscopy using Liquid Crystal Solvents covers the importance of using a liquid crystal solvent in NMR to derive nuclear dipolar spin-spin coupling constants. This book is composed of ten chapters, and begins with a brief description of the features and benefits of liquid crystal in NMR spectroscopic analysis. The succeeding chapters deal with the mode of operation of nuclear spin Hamiltonian for partially oriented molecules and the analysis of NMR spectra of partially oriented molecules, as well as the determination of rigid molecule structure. These topics are followed by discussions

NMR studies of isotopically labeled RNA

Energy Technology Data Exchange (ETDEWEB)

Pardi, A. [Univ. of Colorado, Boulder, CO (United States)

1994-12-01

In summary, the ability to generate NMR quantities of {sup 15}N and {sup 13}C-labeled RNAs has led to the development of heteronuclear multi-dimensional NMR techniques for simplifying the resonance assignment and structure determination of RNAs. These methods for synthesizing isotopically labeled RNAs are only several years old, and thus there are still relatively few applications of heteronuclear multi-dimensional NMR techniques to RNA. However, given the critical role that RNAs play in cellular function, one can expect to see an increasing number of NMR structural studies of biologically active RNAs.

1H-NMR, 1H-NMR T2-edited, and 2D-NMR in bipolar disorder metabolic profiling.

Science.gov (United States)

Sethi, Sumit; Pedrini, Mariana; Rizzo, Lucas B; Zeni-Graiff, Maiara; Mas, Caroline Dal; Cassinelli, Ana Cláudia; Noto, Mariane N; Asevedo, Elson; Cordeiro, Quirino; Pontes, João G M; Brasil, Antonio J M; Lacerda, Acioly; Hayashi, Mirian A F; Poppi, Ronei; Tasic, Ljubica; Brietzke, Elisa

2017-12-01

The objective of this study was to identify molecular alterations in the human blood serum related to bipolar disorder, using nuclear magnetic resonance (NMR) spectroscopy and chemometrics. Metabolomic profiling, employing 1 H-NMR, 1 H-NMR T 2 -edited, and 2D-NMR spectroscopy and chemometrics of human blood serum samples from patients with bipolar disorder (n = 26) compared with healthy volunteers (n = 50) was performed. The investigated groups presented distinct metabolic profiles, in which the main differential metabolites found in the serum sample of bipolar disorder patients compared with those from controls were lipids, lipid metabolism-related molecules (choline, myo-inositol), and some amino acids (N-acetyl-L-phenyl alanine, N-acetyl-L-aspartyl-L-glutamic acid, L-glutamine). In addition, amygdalin, α-ketoglutaric acid, and lipoamide, among other compounds, were also present or were significantly altered in the serum of bipolar disorder patients. The data presented herein suggest that some of these metabolites differentially distributed between the groups studied may be directly related to the bipolar disorder pathophysiology. The strategy employed here showed significant potential for exploring pathophysiological features and molecular pathways involved in bipolar disorder. Thus, our findings may contribute to pave the way for future studies aiming at identifying important potential biomarkers for bipolar disorder diagnosis or progression follow-up.

Simple-decoupling treatment of high-Tc superconductors

International Nuclear Information System (INIS)

Misawa, S.

1992-01-01

The t-J model is examined within the framework of the Hubbard-I-type decoupling method of the Green's functions and by using the Fukuyama's expression for Hall coefficient R H . The superconducting transition temperature T c and the normal-state R H at finite temperature are calculated as functions of doping-fraction δ. The obtained results are symmetrical with respect to hole- and electron-doping. In the small hole-doping case, the extended s-wave state is favorable, and the behaviors of T c and R H as functions of δ are qualitatively in agreement with the experimental results. (orig.)

Interpretation of NMR relaxation properties of Pin1, a two-domain protein, based on Brownian dynamic simulations

International Nuclear Information System (INIS)

Bernado, Pau; Fernandes, Miguel X.; Jacobs, Doris M.; Fiebig, Klaus; Garcia de la Torre, Jose; Pons, Miquel

2004-01-01

Many important proteins contain multiple domains connected by flexible linkers. Inter-domain motion is suggested to play a key role in many processes involving molecular recognition. Heteronuclear NMR relaxation is sensitive to motions in the relevant time scales and could provide valuable information on the dynamics of multi-domain proteins. However, the standard analysis based on the separation of global tumbling and fast local motions is no longer valid for multi-domain proteins undergoing internal motions involving complete domains and that take place on the same time scale than the overall motion.The complexity of the motions experienced even for the simplest two-domain proteins are difficult to capture with simple extensions of the classical Lipari-Szabo approach. Hydrodynamic effects are expected to dominate the motion of the individual globular domains, as well as that of the complete protein. Using Pin1 as a test case, we have simulated its motion at the microsecond time scale, at a reasonable computational expense, using Brownian Dynamic simulations on simplified models. The resulting trajectories provide insight on the interplay between global and inter-domain motion and can be analyzed using the recently published method of isotropic Reorientational Mode Dynamics which offer a way of calculating their contribution to heteronuclear relaxation rates. The analysis of trajectories computed with Pin1 models of different flexibility provides a general framework to understand the dynamics of multi-domain proteins and explains some of the observed features in the relaxation rate profile of free Pin1

Interpretation of NMR relaxation properties of Pin1, a two-domain protein, based on Brownian dynamic simulations

Energy Technology Data Exchange (ETDEWEB)

Bernado, Pau [Institut de Biologie Structurale, Jean Pierre Ebel (France); Fernandes, Miguel X. [Universidad de Murcia, Departamento de Quimica Fisica, Facultad de Quimica (Spain); Jacobs, Doris M. [Johann Wolfgang Goethe-Universitaet Frankfurt, Institut fuer Organische Chemie und Chemische Biologie (Germany); Fiebig, Klaus [Affinium Pharmaceuticals (Canada); Garcia de la Torre, Jose [Universidad de Murcia, Departamento de Quimica Fisica, Facultad de Quimica (Spain); Pons, Miquel [Laboratori de RMN de Biomolecules, Parc Cientific de Barcelona (Spain)], E-mail: mpons@ub.edu

2004-05-15

Many important proteins contain multiple domains connected by flexible linkers. Inter-domain motion is suggested to play a key role in many processes involving molecular recognition. Heteronuclear NMR relaxation is sensitive to motions in the relevant time scales and could provide valuable information on the dynamics of multi-domain proteins. However, the standard analysis based on the separation of global tumbling and fast local motions is no longer valid for multi-domain proteins undergoing internal motions involving complete domains and that take place on the same time scale than the overall motion.The complexity of the motions experienced even for the simplest two-domain proteins are difficult to capture with simple extensions of the classical Lipari-Szabo approach. Hydrodynamic effects are expected to dominate the motion of the individual globular domains, as well as that of the complete protein. Using Pin1 as a test case, we have simulated its motion at the microsecond time scale, at a reasonable computational expense, using Brownian Dynamic simulations on simplified models. The resulting trajectories provide insight on the interplay between global and inter-domain motion and can be analyzed using the recently published method of isotropic Reorientational Mode Dynamics which offer a way of calculating their contribution to heteronuclear relaxation rates. The analysis of trajectories computed with Pin1 models of different flexibility provides a general framework to understand the dynamics of multi-domain proteins and explains some of the observed features in the relaxation rate profile of free Pin1.

A 23Na Multiple-Quantum-Filtered NMR Study of the Effect of the Cytoskeleton Conformation on the Anisotropic Motion of Sodium Ions in Red Blood Cells

Science.gov (United States)

Knubovets, Tatyana; Shinar, Hadassah; Eliav, Uzi; Navon, Gil

1996-01-01

Recently, it has been shown that23Na double-quantum-filtered NMR spectroscopy can be used to detect anisotropic motion of bound sodium ions in biological systems. The technique is based on the formation of the second-rank tensor when the quadrupolar interaction is not averaged to zero. Using this method, anisotropic motion of bound sodium in human and dog red blood cells was detected, and the effect was shown to depend on the integrity of the membrane cytoskeleton. In the present study, multiple-quantum-filtered techniques were applied in combination with a quadrupolar echo to measure the transverse-relaxation times,T2fandT2s. Line fitting was performed to obtain the values of the residual quadrupolar interaction, which was measured for sodium in a variety of mammalian erythrocytes of different size, shape, rheological properties, and sodium concentrations. Human unsealed white ghosts were used to study sodium bound at the anisotropic sites on the inner side of the RBC membrane. Modulations of the conformation of the cytoskeleton by the variation of either the ionic strength or pH of the suspending medium caused drastic changes in both the residual quadrupolar interaction andT2fdue to changes in the fraction of bound sodium ions as well as changes in the structure of the binding sites. By combining the two spectroscopic parameters, structural change can be followed. The changes in the structure of the sodium anisotropic binding sites deduced by this method were found to correlate with known conformational changes of the membrane cytoskeleton. Variations of the medium pH affected both the fraction of bound sodium ions and the structure of the anisotropic binding sites. Sodium and potassium were shown to bind to the anisotropic binding sites with the same affinity.

Solid-state NMR basic principles and practice

CERN Document Server

Apperley, David C; Hodgkinson, Paul

2014-01-01

Nuclear Magnetic Resonance (NMR) has proved to be a uniquely powerful and versatile tool for analyzing and characterizing chemicals and materials of all kinds. This book focuses on the latest developments and applications for "solid-state" NMR, which has found new uses from archaeology to crystallography to biomaterials and pharmaceutical science research. The book will provide materials engineers, analytical chemists, and physicists, in and out of lab, a survey of the techniques and the essential tools of solid-state NMR, together with a practical guide on applications. In this concise introduction to the growing field of solid-state nuclear magnetic resonance spectroscopy The reader will find: * Basic NMR concepts for solids, including guidance on the spin-1/2 nuclei concept * Coverage of the quantum mechanics aspects of solid state NMR and an introduction to the concept of quadrupolar nuclei * An understanding relaxation, exchange and quantitation in NMR * An analysis and interpretation of NMR data, with e...

High resolution NMR theory and chemical applications

CERN Document Server

Becker, Edwin D

1999-01-01

High Resolution NMR provides a broad treatment of the principles and theory of nuclear magnetic resonance (NMR) as it is used in the chemical sciences. It is written at an "intermediate" level, with mathematics used to augment, rather than replace, clear verbal descriptions of the phenomena. The book is intended to allow a graduate student, advanced undergraduate, or researcher to understand NMR at a fundamental level, and to see illustrations of the applications of NMR to the determination of the structure of small organic molecules and macromolecules, including proteins. Emphasis is on the study of NMR in liquids, but the treatment also includes high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. Careful attention is given to developing and interrelating four approaches - steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The presentation is based on the assumption that the reader has an acquaintan...

13C and 31P NMR studies of myocardial metabolism

International Nuclear Information System (INIS)

Laughlin, M.R.

1988-01-01

The fluxes through two enzyme systems have been measured in perfused or in in vivo heart using NMR: phosphocreatine kinase, and glycogen synthase and phosphorylase. The rates of synthesis and degradation of glycogen were monitored in vivo in fed, fasted, and diabetic rat heart during infusions of 13 C-1-glucose and insulin using proton-decoupled 13 C-NMR at 1.9 and 4.7 tesla. The enzyme activities of glycogen synthase and glycogen phosphorylase were also measured in this tissue which had been freeze clamped at the end of the experiment, for comparison with the synthetic rates. For normal fed, fasted, and diabetic animals, synthesis rates were 0.28, 0.16, and 0.15 μmol/min.gww respectively. Glycogen synthase i activity was 0.23, 0.14, and 0.14 μmol/min.gww in these hearts at the end of the experiment, when measured at appropriate substrate and activator concentrations, and follow activation time courses that are consistent with being the main rate determinant for net synthesis in all cases. Turnover of glycogen was studied by observing the preformed 13 C-1-glycogen signal during infusion of 12 C-glucose and insulin, and was found to be close to zero. Extracted phosphorylase a activity was approximately ten times that of synthase i under these circumstances. In order to fully interpret the turnover studies, glycogenolysis of preformed 13 C-glycogen was observed after a bolus of glucagon. The glycogen had either been synthesized from 13 C-1-glucose for a single hour, or during an hour of 13 C-glucose and a subsequent hour of 12 C-glucose infusion. The author observed that breakdown follows an exponential time course related to the phosphorylase a activation state and that the last synthesized glycogen breaks down at the rate of 2.5 μmol/min.gww, five times faster than that synthesized an hour earlier

High resolution NMR spectroscopy of synthetic polymers in bulk

International Nuclear Information System (INIS)

Komorski, R.A.

1986-01-01

The contents of this book are: Overview of high-resolution NMR of solid polymers; High-resolution NMR of glassy amorphous polymers; Carbon-13 solid-state NMR of semicrystalline polymers; Conformational analysis of polymers of solid-state NMR; High-resolution NMR studies of oriented polymers; High-resolution solid-state NMR of protons in polymers; and Deuterium NMR of solid polymers. This work brings together the various approaches for high-resolution NMR studies of bulk polymers into one volume. Heavy emphasis is, of course, given to 13C NMR studies both above and below Tg. Standard high-power pulse and wide-line techniques are not covered

Decoupling Subtraction Conserving Full Gauge Symmetries : Particles and Fields

OpenAIRE

Noriyasu, OHTSUBO; Hideo, MIYATA; Department of Phycics, Kanazawa Technical College; Department of Information Science, Kanazawa Institute of Technolgy

1984-01-01

A new subtraction scheme (^^^) which realizes the decoupling and conserves the symmetries of full gauge group simultaneously, is proposed. One particle irreducible Green's functions subtracted by ^^^ reveal the effective low energy symmetries at -p^2≪M^2 and the full symmetries at -p^2≫M^2, where M denotes a heavy mass. Also discussed are conditions in order to carry out ^^^ under two-loop approximation.

Effects of amantadine on the dynamics of membrane-bound influenza A M2 transmembrane peptide studied by NMR relaxation

Energy Technology Data Exchange (ETDEWEB)

Cady, Sarah D.; Hong Mei [Iowa State University, Department of Chemistry (United States)], E-mail: mhong@iastate.edu

2009-09-15

The molecular motions of membrane proteins in liquid-crystalline lipid bilayers lie at the interface between motions in isotropic liquids and in solids. Specifically, membrane proteins can undergo whole-body uniaxial diffusion on the microsecond time scale. In this work, we investigate the {sup 1}H rotating-frame spin-lattice relaxation (T{sub 1{rho}}) caused by the uniaxial diffusion of the influenza A M2 transmembrane peptide (M2TMP), which forms a tetrameric proton channel in lipid bilayers. This uniaxial diffusion was proved before by {sup 2}H, {sup 15}N and {sup 13}C NMR lineshapes of M2TMP in DLPC bilayers. When bound to an inhibitor, amantadine, the protein exhibits significantly narrower linewidths at physiological temperature. We now investigate the origin of this line narrowing through temperature-dependent {sup 1}H T{sub 1{rho}} relaxation times in the absence and presence of amantadine. Analysis of the temperature dependence indicates that amantadine decreases the correlation time of motion from 2.8 {+-} 0.9 {mu}s for the apo peptide to 0.89 {+-} 0.41 {mu}s for the bound peptide at 313 K. Thus the line narrowing of the bound peptide is due to better avoidance of the NMR time scale and suppression of intermediate time scale broadening. The faster diffusion of the bound peptide is due to the higher attempt rate of motion, suggesting that amantadine creates better-packed and more cohesive helical bundles. Analysis of the temperature dependence of ln (T{sub 1{rho}}{sup -1}) indicates that the activation energy of motion increased from 14.0 {+-} 4.0 kJ/mol for the apo peptide to 23.3 {+-} 6.2 kJ/mol for the bound peptide. This higher activation energy indicates that excess amantadine outside the protein channel in the lipid bilayer increases the membrane viscosity. Thus, the protein-bound amantadine speeds up the diffusion of the helical bundles while the excess amantadine in the bilayer increases the membrane viscosity.

PSYCHE CPMG-HSQMBC: An NMR Spectroscopic Method for Precise and Simple Measurement of Long-Range Heteronuclear Coupling Constants.

Science.gov (United States)

Timári, István; Szilágyi, László; Kövér, Katalin E

2015-09-28

Among the NMR spectroscopic parameters, long-range heteronuclear coupling constants convey invaluable information on torsion angles relevant to glycosidic linkages of carbohydrates. A broadband homonuclear decoupled PSYCHE CPMG-HSQMBC method for the precise and direct measurement of multiple-bond heteronuclear couplings is presented. The PSYCHE scheme built into the pulse sequence efficiently eliminates unwanted proton-proton splittings from the heteronuclear multiplets so that the desired heteronuclear couplings can be determined simply by measuring frequency differences between peak maxima of pure antiphase doublets. Moreover, PSYCHE CPMG-HSQMBC can provide significant improvement in sensitivity as compared to an earlier Zangger-Sterk-based method. Applications of the proposed pulse sequence are demonstrated for the extraction of (n)J((1)H,(77)Se) and (n)J((1)H,(13)C) values, respectively, in carbohydrates; further extensions can be envisioned in any J-based structural and conformational studies. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High scale impact in alignment and decoupling in two-Higgs-doublet models

Science.gov (United States)

Basler, Philipp; Ferreira, Pedro M.; Mühlleitner, Margarete; Santos, Rui

2018-05-01

The two-Higgs-doublet model (2HDM) provides an excellent benchmark to study physics beyond the Standard Model (SM). In this work, we discuss how the behavior of the model at high-energy scales causes it to have a scalar with properties very similar to those of the SM—which means the 2HDM can be seen to naturally favor a decoupling or alignment limit. For a type II 2HDM, we show that requiring the model to be theoretically valid up to a scale of 1 TeV, by studying the renormalization group equations (RGE) of the parameters of the model, causes a significant reduction in the allowed magnitude of the quartic couplings. This, combined with B -physics bounds, forces the model to be naturally decoupled. As a consequence, any nondecoupling limits in type II, like the wrong-sign scenario, are excluded. On the contrary, even with the very constraining limits for the Higgs couplings from the LHC, the type I model can deviate substantially from alignment. An RGE analysis similar to that made for type II shows, however, that requiring a single scalar to be heavier than about 500 GeV would be sufficient for the model to be decoupled. Finally, we show that the 2HDM is stable up to the Planck scale independently of which of the C P -even scalars is the discovered 125 GeV Higgs boson.

U(1) decoupling, Kleiss-Kuijf and Bern-Carrasco-Johansson relations in N=4 super Yang-Mills

International Nuclear Information System (INIS)

Jia Yin; Huang Rijun; Liu Changyong

2010-01-01

By using the Britto-Cachazo-Feng-Witten recursion relation of N=4 super Yang-Mills theory, we proved the color reflection, U(1) decoupling, Kleiss-Kuijf and Bern-Carrasco-Johansson relations for color-ordered amplitudes of N=4 super Yang-Mills theory. This proof verified the conjectured Bern-Carrasco-Johansson relations of matter fields. The proof depended only on general properties of superamplitudes. We showed also that the color reflection relation and U(1)-decoupling relation are special cases of Kleiss-Kuijf relations.

International symposium on NMR spectroscopy

International Nuclear Information System (INIS)

The publication consists of 32 papers and presentations from the field of NMR spectroscopy applications submitted to the International Symposium on NMR Spectroscopy held at Smolenice between 29 Sep and 3 Oct, 1980. (B.S.)

Using LMDI to Analyze the Decoupling of Carbon Dioxide Emissions from China’s Heavy Industry

Directory of Open Access Journals (Sweden)

Lin Boqiang

2017-07-01

Full Text Available China is facing huge pressure on CO2 emissions reduction. The heavy industry accounts for over 60% of China’s total energy consumption, and thus leads to a large number of energy-related carbon emissions. This paper adopts the Log Mean Divisia Index (LMDI method based on the extended Kaya identity to explore the influencing factors of CO2 emissions from China’s heavy industry; we calculate the trend of decoupling by presenting a theoretical framework for decoupling. The results show that labor productivity, energy intensity, and industry scale are the main factors affecting CO2 emissions in the heavy industry. The improvement of labor productivity is the main cause of the increase in CO2 emissions, while the decline in energy intensity leads to CO2 emissions reduction, and the industry scale has different effects in different periods. Results from the decoupling analysis show that efforts made on carbon emission reduction, to a certain extent, achieved the desired outcome but still need to be strengthened.

Effects of Long-Duration Ground Motions on Liquefaction Hazards

Science.gov (United States)

Greenfield, Michael W.

Soil liquefaction during past earthquakes has caused extensive damage to buildings, bridges, dam, pipelines and other elements of infrastructure. Geotechnical engineers use empirical observations from earthquake case histories in conjunction with soil mechanics to predict the behavior of liquefiable soils. However, current empirical databases are insufficient to evaluate the behavior of soils subject to long-duration earthquakes, such as a possible Mw = 9.0 Cascadia Subduction Zone earthquake. The objective of this research is to develop insight into the triggering and effects of liquefaction due to long-duration ground motions and to provide recommendations for analysis and design. Recorded ground motions from 21 case histories with surficial evidence of liquefaction showed marked differences in soil behavior before and after liquefaction was triggered. In some cases, strong shaking continued for several minutes after the soil liquefied, and a variety of behaviors were observed including dilation pulses, continued softening due to soil fabric degradation, and soil stiffening due to pore pressure dissipation and drainage. Supplemental field and laboratory investigations were performed at three sites that liquefied during the 2011 Mw = 9.0 Tohoku earthquake. The recorded ground motions and field investigation data were used in conjunction with laboratory observations, analytical models, and numerical models to evaluate the behavior of liquefiable soils subjected to long-duration ground motions. Observations from the case histories inspired a framework to predict ground deformations based on the differences in soil behavior before and after liquefaction has triggered. This framework decouples the intensity of shaking necessary to trigger liquefaction from the intensity of shaking that drives deformation by identifying the time when liquefaction triggers. The timing-based framework promises to dramatically reduce the uncertainty in deformation estimates compared to

Decoupling and Sources of Structural Transformation of East Asian Economies: An International Input-Output Decomposition Analysis

Directory of Open Access Journals (Sweden)

Jong-Hwan Ko

2014-03-01

Full Text Available This study aims to answer two questions using input-output decomposition analysis: 1 Have emerging Asian economies decoupled? 2 What are the sources of structural changes in gross outputs and value-added of emerging Asian economies related to the first question? The main findings of the study are as follows: First, since 1990, there has been a trend of increasing dependence on exports to extra-regions such as G3 and the ROW, indicating no sign of "decoupling", but rather an increasing integration of emerging Asian countries into global trade. Second, there is a contrasting feature in the sources of structural changes between non-China emerging Asia and China. Dependence of non-China emerging Asia on intra-regional trade has increased in line with strengthening economic integration in East Asia, whereas China has disintegrated from the region. Therefore, it can be said that China has contributed to no sign of decoupling of emerging Asia as a whole.

Oriented solid-state NMR spectrosocpy

DEFF Research Database (Denmark)

Bertelsen, Kresten

This thesis is concerned with driving forward oriented solid-state NMR spectroscopy as a viable technique for studying peptides in membrane bilayers. I will show that structural heterogeneity is an intrinsic part of the peptide/lipid system and that NMR can be used to characterize static...... and dynamic structural features of the peptides and its local surroundings. In fact one need to take into account the dynamical features of the system in order to correctly predict the structure from oriented solid-state NMR spectra.      ...

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

International Nuclear Information System (INIS)

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

2009-01-01

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

Continuous Flow 1H and 13C NMR Spectroscopy in Microfluidic Stripline NMR Chips

NARCIS (Netherlands)

Oosthoek-de Vries, Anna Jo; Bart, Jacob; Tiggelaar, Roald M.; Janssen, Johannes W.G.; van Bentum, Jan (P.J.M.); Gardeniers, Han J.G.E.; Kentgens, Arno P.M.

2017-01-01

Microfluidic stripline NMR technology not only allows for NMR experiments to be performed on small sample volumes in the submicroliter range, but also experiments can easily be performed in continuous flow because of the stripline's favorable geometry. In this study we demonstrate the possibility of

Multinuclear NMR studies of single lipid bilayers supported in cylindrical aluminum oxide nanopores.

Science.gov (United States)

Gaede, Holly C; Luckett, Keith M; Polozov, Ivan V; Gawrisch, Klaus

2004-08-31

Lipid bilayers were deposited inside the 0.2 microm pores of anodic aluminum oxide (AAO) filters by extrusion of multilamellar liposomes and their properties studied by 2H, 31P, and 1H solid-state NMR. Only the first bilayer adhered strongly to the inner surface of the pores. Additional layers were washed out easily by a flow of water as demonstrated by 1H magic angle spinning NMR experiments with addition of Pr3+ ions to shift accessible lipid headgroup resonances. A 13 mm diameter Anopore filter of 60 microm thickness oriented approximately 2.5 x 10(-7) mol of lipid as a single bilayer, corresponding to a total membrane area of about 500 cm2. The 2H NMR spectra of chain deuterated POPC are consistent with adsorption of wavy, tubular bilayers to the inner pore surface. By NMR diffusion experiments, we determined the average length of those lipid tubules to be approximately 0.4 microm. There is evidence for a thick water layer between lipid tubules and the pore surface. The ends of tubules are well sealed against the pore such that Pr3+ ions cannot penetrate into the water underneath the bilayers. We successfully trapped poly(ethylene glycol) (PEG) with a molecular weight of 8000 in this water layer. From the quantity of trapped PEG, we calculated an average water layer thickness of 3 nm. Lipid order parameters and motional properties are unperturbed by the solid support, in agreement with existence of a water layer. Such unperturbed, solid supported membranes are ideal for incorporation of membrane-spanning proteins with large intra- and extracellular domains. The experiments suggest the promise of such porous filters as membrane support in biosensors.

Curvature perturbations from dimensional decoupling

CERN Document Server

Giovannini, Massimo

2005-01-01

The scalar modes of the geometry induced by dimensional decoupling are investigated. In the context of the low energy string effective action, solutions can be found where the spatial part of the background geometry is the direct product of two maximally symmetric Euclidean manifolds whose related scale factors evolve at a dual rate so that the expanding dimensions first accelerate and then decelerate while the internal dimensions always contract. After introducing the perturbative treatment of the inhomogeneities, a class of five-dimensional geometries is discussed in detail. Quasi-normal modes of the system are derived and the numerical solution for the evolution of the metric inhomogeneities shows that the fluctuations of the internal dimensions provide a term that can be interpreted, in analogy with the well-known four-dimensional situation, as a non-adiabatic pressure density variation. Implications of this result are discussed with particular attention to string cosmological scenarios.

Anisotropic molecular reorientations of quinuclidine in its plastic solid phase: 1H and 14N NMR relaxation study

International Nuclear Information System (INIS)

Brot, C.; Virlet, J.

1979-01-01

14 N and 1 H NMR relaxation times have been measured in quinuclidine in its plastic phase. These measurements rule out isotropic motion. Correlation times for several anisotropic reorientational models are calculated from these NMR data. The best agreement with the values calculated from neutron scattering experiments (preceding paper) is obtained for a model where the molecules reorient by +-90 0 jumps about the crystallographic C 4 axes with a residence time of (22.2+-2).10 -12 s, and by +-120 0 jumps about the molecular C 3 axes with a residence of (5.25+-2.8).10 -12 s, at room temperature. The activation enthalpy is 15.3 kJ.mol. -1 for the +-90 0 jumps, and higher for the +-120 0 jumps. Translational correlation times have also been measured at high temperature, below the melting point

On the decoupling of relaxation modes in a molecular liquid caused by isothermal introduction of 2 nm structural inhomogeneities.

Science.gov (United States)

Ueno, Kazuhide; Angell, C Austen

2011-12-08

To support a new interpretation of the origin of the dynamic heterogeneity observed pervasively in fragile liquids as they approach their glass transition temperatures T(g), we demonstrate that the introduction of ~2 nm structural inhomogeneities into a homogeneous glass former leads to a decoupling of diffusion from viscosity similar to that observed during the cooling of orthoterphenyl (OTP) below T(A,) where Arrhenius behavior is lost. Further, the decoupling effect grows stronger as temperature decreases (and viscosity increases). The liquid is cresol, and the ~2 nm inhomogeneities are cresol-soluble asymmetric derivatized tetrasiloxy-based (polyhedral oligomeric silsesquioxane (POSS)) molecules. The decoupling is the phenomenon predicted by Onsager in discussing the approach to a liquid-liquid phase separation with decreasing temperature. In the present case the observations support the notion of a polyamorphic transition in fragile liquids that is hidden below the glass transition. A similar decoupling can be expected as a globular protein is dissolved in dilute aqueous solutions or in protic ionic liquids. © 2011 American Chemical Society

Annual reports on NMR spectroscopy

CERN Document Server

Webb, Graham A; McCarthy, M J

1995-01-01

Over recent years, no other technique has grown to such importance as that of NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a means for the specialist and non-specialist alike to become familiar with new applications of the technique in all branches of chemistry, including biochemistry, and pharmaceutics. This volume focuses on theoretical aspects of NMR nuclear shielding and on applications of

1+1+2 gravitational perturbations on LRS class II spacetimes: II. Decoupling gravito-electromagnetic 2-vector and scalar harmonic amplitudes

International Nuclear Information System (INIS)

Burston, R B

2008-01-01

This is the second paper in a series that considers first-order, gauge-invariant and covariant, gravitational perturbations to locally rotationally symmetric (LRS) class II vacuum spacetimes. Focusing on the 1+1+2 gravito-electromagnetic (GEM) formalism, the first paper used linear algebra techniques to derive four decoupled equations that govern four specific combinations of the GEM 2-tensor harmonic amplitudes. This paper completes the decoupling of the 1+1+2 GEM system by showing how to derive seven new decoupled quantities. Four of these arise when considering the GEM 2-vector harmonic amplitudes and it is found that decoupling is achieved by combining these with the (2/3-sheet) shear 2-tensor harmonic amplitudes. The remaining three arise from the 1+1+2 GEM scalars. Two of which concern the 2-gradient of the gravito-electric scalar that must also be combined with shear 2-tensor amplitudes, whereas the other involves the gravito-magnetic scalar only

NMR shielding calculations across the periodic table: diamagnetic uranium compounds. 2. Ligand and metal NMR.

Science.gov (United States)

Schreckenbach, Georg

2002-12-16

In this and a previous article (J. Phys. Chem. A 2000, 104, 8244), the range of application for relativistic density functional theory (DFT) is extended to the calculation of nuclear magnetic resonance (NMR) shieldings and chemical shifts in diamagnetic actinide compounds. Two relativistic DFT methods are used, ZORA ("zeroth-order regular approximation") and the quasirelativistic (QR) method. In the given second paper, NMR shieldings and chemical shifts are calculated and discussed for a wide range of compounds. The molecules studied comprise uranyl complexes, [UO(2)L(n)](+/-)(q); UF(6); inorganic UF(6) derivatives, UF(6-n)Cl(n), n = 0-6; and organometallic UF(6) derivatives, UF(6-n)(OCH(3))(n), n = 0-5. Uranyl complexes include [UO(2)F(4)](2-), [UO(2)Cl(4)](2-), [UO(2)(OH)(4)](2-), [UO(2)(CO(3))(3)](4-), and [UO(2)(H(2)O)(5)](2+). For the ligand NMR, moderate (e.g., (19)F NMR chemical shifts in UF(6-n)Cl(n)) to excellent agreement [e.g., (19)F chemical shift tensor in UF(6) or (1)H NMR in UF(6-n)(OCH(3))(n)] has been found between theory and experiment. The methods have been used to calculate the experimentally unknown (235)U NMR chemical shifts. A large chemical shift range of at least 21,000 ppm has been predicted for the (235)U nucleus. ZORA spin-orbit appears to be the most accurate method for predicting actinide metal chemical shifts. Trends in the (235)U NMR chemical shifts of UF(6-n)L(n) molecules are analyzed and explained in terms of the calculated electronic structure. It is argued that the energy separation and interaction between occupied and virtual orbitals with f-character are the determining factors.

Solid-state NMR spectroscopy on complex biomolecules

NARCIS (Netherlands)

Renault, M.A.M.; Cukkemane, A.A.; Baldus, M.

2010-01-01

Biomolecular applications of NMR spectroscopy are often merely associated with soluble molecules or magnetic resonance imaging. However, since the late 1970s, solid-state NMR (ssNMR) spectroscopy has demonstrated its ability to provide atomic-level insight into complex biomolecular systems ranging

SKATE: a docking program that decouples systematic sampling from scoring.

Science.gov (United States)

Feng, Jianwen A; Marshall, Garland R

2010-11-15

SKATE is a docking prototype that decouples systematic sampling from scoring. This novel approach removes any interdependence between sampling and scoring functions to achieve better sampling and, thus, improves docking accuracy. SKATE systematically samples a ligand's conformational, rotational and translational degrees of freedom, as constrained by a receptor pocket, to find sterically allowed poses. Efficient systematic sampling is achieved by pruning the combinatorial tree using aggregate assembly, discriminant analysis, adaptive sampling, radial sampling, and clustering. Because systematic sampling is decoupled from scoring, the poses generated by SKATE can be ranked by any published, or in-house, scoring function. To test the performance of SKATE, ligands from the Asetex/CDCC set, the Surflex set, and the Vertex set, a total of 266 complexes, were redocked to their respective receptors. The results show that SKATE was able to sample poses within 2 A RMSD of the native structure for 98, 95, and 98% of the cases in the Astex/CDCC, Surflex, and Vertex sets, respectively. Cross-docking accuracy of SKATE was also assessed by docking 10 ligands to thymidine kinase and 73 ligands to cyclin-dependent kinase. 2010 Wiley Periodicals, Inc.

Integrative NMR for biomolecular research

International Nuclear Information System (INIS)

Lee, Woonghee; Cornilescu, Gabriel; Dashti, Hesam; Eghbalnia, Hamid R.; Tonelli, Marco; Westler, William M.; Butcher, Samuel E.; Henzler-Wildman, Katherine A.; Markley, John L.

2016-01-01

NMR spectroscopy is a powerful technique for determining structural and functional features of biomolecules in physiological solution as well as for observing their intermolecular interactions in real-time. However, complex steps associated with its practice have made the approach daunting for non-specialists. We introduce an NMR platform that makes biomolecular NMR spectroscopy much more accessible by integrating tools, databases, web services, and video tutorials that can be launched by simple installation of NMRFAM software packages or using a cross-platform virtual machine that can be run on any standard laptop or desktop computer. The software package can be downloaded freely from the NMRFAM software download page ( http://pine.nmrfam.wisc.edu/download-packages.html http://pine.nmrfam.wisc.edu/download_packages.html ), and detailed instructions are available from the Integrative NMR Video Tutorial page ( http://pine.nmrfam.wisc.edu/integrative.html http://pine.nmrfam.wisc.edu/integrative.html ).

Integrative NMR for biomolecular research

Energy Technology Data Exchange (ETDEWEB)

Lee, Woonghee, E-mail: whlee@nmrfam.wisc.edu; Cornilescu, Gabriel; Dashti, Hesam; Eghbalnia, Hamid R.; Tonelli, Marco; Westler, William M.; Butcher, Samuel E.; Henzler-Wildman, Katherine A.; Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison and Biochemistry Department (United States)

2016-04-15

NMR spectroscopy is a powerful technique for determining structural and functional features of biomolecules in physiological solution as well as for observing their intermolecular interactions in real-time. However, complex steps associated with its practice have made the approach daunting for non-specialists. We introduce an NMR platform that makes biomolecular NMR spectroscopy much more accessible by integrating tools, databases, web services, and video tutorials that can be launched by simple installation of NMRFAM software packages or using a cross-platform virtual machine that can be run on any standard laptop or desktop computer. The software package can be downloaded freely from the NMRFAM software download page ( http://pine.nmrfam.wisc.edu/download-packages.html http://pine.nmrfam.wisc.edu/download{sub p}ackages.html ), and detailed instructions are available from the Integrative NMR Video Tutorial page ( http://pine.nmrfam.wisc.edu/integrative.html http://pine.nmrfam.wisc.edu/integrative.html ).

Quartz Crystal Temperature Sensor for MAS NMR

Science.gov (United States)

Simon, Gerald

1997-10-01

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

Decoupling the NLO coupled DGLAP evolution equations: an analytic solution to pQCD

International Nuclear Information System (INIS)

Block, Martin M.; Durand, Loyal; Ha, Phuoc; McKay, Douglas W.

2010-01-01

Using repeated Laplace transforms, we turn coupled, integral-differential singlet DGLAP equations into NLO (next-to-leading) coupled algebraic equations, which we then decouple. After two Laplace inversions we find new tools for pQCD: decoupled NLO analytic solutions F s (x,Q 2 )=F s (F s0 (x),G 0 (x)), G(x,Q 2 )=G(F s0 (x), G 0 (x)). F s , G are known NLO functions and F s0 (x)≡F s (x,Q 0 2 ), G 0 (x)≡G(x,Q 0 2 ) are starting functions for evolution beginning at Q 2 =Q 0 2 . We successfully compare our u and d non-singlet valence quark distributions with MSTW results (Martin et al., Eur. Phys. J. C 63:189, 2009). (orig.)

Basics of spectroscopic instruments. Hardware of NMR spectrometer

International Nuclear Information System (INIS)

Sato, Hajime

2009-01-01

NMR is a powerful tool for structure analysis of small molecules, natural products, biological macromolecules, synthesized polymers, samples from material science and so on. Magnetic Resonance Imaging (MRI) is applicable to plants and animals Because most of NMR experiments can be done by an automation mode, one can forget hardware of NMR spectrometers. It would be good to understand features and performance of NMR spectrometers. Here I present hardware of a modern NMR spectrometer which is fully equipped with digital technology. (author)

33S NMR cryogenic probe for taurine detection

Science.gov (United States)

Hobo, Fumio; Takahashi, Masato; Maeda, Hideaki

2009-03-01

With the goal of a S33 nuclear magnetic resonance (NMR) probe applicable to in vivo NMR on taurine-biological samples, we have developed the S33 NMR cryogenic probe, which is applicable to taurine solutions. The NMR sensitivity gain relative to a conventional broadband probe is as large as 3.5. This work suggests that improvements in the preamplifier could allow NMR measurements on 100 μM taurine solutions, which is the level of sensitivity necessary for biological samples.

Diffusion and spatially resolved NMR in Berea and Venezuelan oil reservoir rocks.

Science.gov (United States)

Murgich, J; Corti, M; Pavesi, L; Voltini, F

1992-01-01

Conventional and spatially resolved proton NMR and relaxation measurements are used in order to study the molecular motions and the equilibrium and nonequilibrium diffusion of oils in Berea sandstone and Venezuelan reservoir rocks. In the water-saturated Berea a single line with T*2 congruent to 150 microseconds is observed, while the relaxation recovery is multiexponential. In an oil reservoir rock (Ful 13) a single narrow line is present while a distribution of relaxation rates is evidenced from the recovery plots. On the contrary, in the Ful 7 sample (extracted at a deeper depth in a different zone) two NMR components are present, with 3.5 and 30 KHz linewidths, and the recovery plot exhibits biexponential law. No echo signal could be reconstructed in the oil reservoir rocks. These findings can be related to the effects in the micropores, where motions at very low frequency can occur in a thin layer. From a comparison of the diffusion constant in water-saturated Berea, D congruent to 5*10(-6) cm2/sec, with the ones in model systems, the average size of the pores is estimated around 40 A. The density profiles at the equilibrium show uniform distribution of oils or of water, and the relaxation rates appear independent from the selected slice. The nonequilibrium diffusion was studied as a function of time in a Berea cylinder with z axis along H0, starting from a thin layer of oil at the base, and detecting the spin density profiles d(z,t) with slice-selection techniques. Simultaneously, the values of T1's were measured locally, and the distribution of the relaxation rates was observed to be present in any slice.(ABSTRACT TRUNCATED AT 250 WORDS)

Rapid prediction of multi-dimensional NMR data sets

International Nuclear Information System (INIS)

Gradmann, Sabine; Ader, Christian; Heinrich, Ines; Nand, Deepak; Dittmann, Marc; Cukkemane, Abhishek; Dijk, Marc van; Bonvin, Alexandre M. J. J.; Engelhard, Martin; Baldus, Marc

2012-01-01

We present a computational environment for Fast Analysis of multidimensional NMR DAta Sets (FANDAS) that allows assembling multidimensional data sets from a variety of input parameters and facilitates comparing and modifying such “in silico” data sets during the various stages of the NMR data analysis. The input parameters can vary from (partial) NMR assignments directly obtained from experiments to values retrieved from in silico prediction programs. The resulting predicted data sets enable a rapid evaluation of sample labeling in light of spectral resolution and structural content, using standard NMR software such as Sparky. In addition, direct comparison to experimental data sets can be used to validate NMR assignments, distinguish different molecular components, refine structural models or other parameters derived from NMR data. The method is demonstrated in the context of solid-state NMR data obtained for the cyclic nucleotide binding domain of a bacterial cyclic nucleotide-gated channel and on membrane-embedded sensory rhodopsin II. FANDAS is freely available as web portal under WeNMR (http://www.wenmr.eu/services/FANDAShttp://www.wenmr.eu/services/FANDAS).

Rapid prediction of multi-dimensional NMR data sets

Energy Technology Data Exchange (ETDEWEB)

Gradmann, Sabine; Ader, Christian [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands); Heinrich, Ines [Max Planck Institute for Molecular Physiology, Department of Physical Biochemistry (Germany); Nand, Deepak [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands); Dittmann, Marc [Max Planck Institute for Molecular Physiology, Department of Physical Biochemistry (Germany); Cukkemane, Abhishek; Dijk, Marc van; Bonvin, Alexandre M. J. J. [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands); Engelhard, Martin [Max Planck Institute for Molecular Physiology, Department of Physical Biochemistry (Germany); Baldus, Marc, E-mail: m.baldus@uu.nl [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands)

2012-12-15

We present a computational environment for Fast Analysis of multidimensional NMR DAta Sets (FANDAS) that allows assembling multidimensional data sets from a variety of input parameters and facilitates comparing and modifying such 'in silico' data sets during the various stages of the NMR data analysis. The input parameters can vary from (partial) NMR assignments directly obtained from experiments to values retrieved from in silico prediction programs. The resulting predicted data sets enable a rapid evaluation of sample labeling in light of spectral resolution and structural content, using standard NMR software such as Sparky. In addition, direct comparison to experimental data sets can be used to validate NMR assignments, distinguish different molecular components, refine structural models or other parameters derived from NMR data. The method is demonstrated in the context of solid-state NMR data obtained for the cyclic nucleotide binding domain of a bacterial cyclic nucleotide-gated channel and on membrane-embedded sensory rhodopsin II. FANDAS is freely available as web portal under WeNMR (http://www.wenmr.eu/services/FANDAShttp://www.wenmr.eu/services/FANDAS).

Solution NMR Spectroscopy in Target-Based Drug Discovery.

Science.gov (United States)

Li, Yan; Kang, Congbao

2017-08-23

Solution NMR spectroscopy is a powerful tool to study protein structures and dynamics under physiological conditions. This technique is particularly useful in target-based drug discovery projects as it provides protein-ligand binding information in solution. Accumulated studies have shown that NMR will play more and more important roles in multiple steps of the drug discovery process. In a fragment-based drug discovery process, ligand-observed and protein-observed NMR spectroscopy can be applied to screen fragments with low binding affinities. The screened fragments can be further optimized into drug-like molecules. In combination with other biophysical techniques, NMR will guide structure-based drug discovery. In this review, we describe the possible roles of NMR spectroscopy in drug discovery. We also illustrate the challenges encountered in the drug discovery process. We include several examples demonstrating the roles of NMR in target-based drug discoveries such as hit identification, ranking ligand binding affinities, and mapping the ligand binding site. We also speculate the possible roles of NMR in target engagement based on recent processes in in-cell NMR spectroscopy.

Hedge Funds and Risk-Decoupling

DEFF Research Database (Denmark)

Ringe, Georg

2013-01-01

The law must remain adaptive and responsive to the constantly changing challenges of our society and our business life. One of the most pressing challenges of the past years is the emergence of alternative investment funds, in particular hedge funds, which masterfully exploit the traditional cate...... to the traditional market expectations of shareholders. Based on the insight developed from these policy perspectives, this article develops regulatory reform proposals, particularly with regard to the EU context.......The law must remain adaptive and responsive to the constantly changing challenges of our society and our business life. One of the most pressing challenges of the past years is the emergence of alternative investment funds, in particular hedge funds, which masterfully exploit the traditional...... theoretical perspectives are used as an analytical framework to examine the vast challenges of risk-decoupling: (1) a classical agency costs approach; (2) an information costs perspective; and (3) a view from corporate finance. This Article argues that shareholders with hedged risk exposure do not correspond...

NMR imaging of osteoarticular pathology

International Nuclear Information System (INIS)

Frocrain, L.; Duvauferrier, R.; Gagey, N.

1987-01-01

NMR imaging is assuming an increasingly important role in the diagnosis of osteo-articular disorders. Semiological descriptions of the mean pathological disorders of the locomotor system are presented. Some investigation strategies are proposed to compare NMR imaging with other imaging techniques in various pathological states [fr

Lifetime Estimation of DC-link Capacitors in a Single-phase Converter with an Integrated Active Power Decoupling Module

DEFF Research Database (Denmark)

Ma, Siyuan; Wang, Haoran; Tang, Junchaojie

2016-01-01

In single-phase inverters, DC-link capacitors are installed at the DC-link to buffer the ripple power between the AC side and DC side. Active decoupling methods introduce additional circuits at the DC side or AC side to partially or fully supply the ripple power. So that the demanded DC-link capa......In single-phase inverters, DC-link capacitors are installed at the DC-link to buffer the ripple power between the AC side and DC side. Active decoupling methods introduce additional circuits at the DC side or AC side to partially or fully supply the ripple power. So that the demanded DC......-link capacitor capacitance can be decreased. However, few research is about the effect of DC side and AC side decoupling on the DC-link capacitor reliability considering its electro-thermal stresses. This paper presents a quantitative analysis on the lifetime of capacitors with power decoupling circuits...... at the DC side and AC side, respectively. The ripple current spectrum of the capacitors is obtained by double Fourier analysis of a H-bridge inverter with natural sampling PWM modulation. A study case is demonstrated by a 2,000 W H-bridge inverter with 400 V DC-link voltage....

Geometry of the self-consistent collective-coordinate method for the large-amplitude collective motion

International Nuclear Information System (INIS)

Sakata, Fumihiko; Marumori, Toshio; Hashimoto, Yukio; Une, Tsutomu.

1983-05-01

The geometry of the self-consistent collective-coordinate (SCC) method formulated within the framework of the time-dependent Hartree-Fock (TDHF) theory is investigated by associating the variational parameters with a symplectic manifold (a TDHF manifold). With the use of a canonical-variables parametrization, it is shown that the TDHF equation is equivalent to the canonical equations of motion in classical mechanics in the TDHF manifold. This enables us to investigate geometrical structure of the SCC method in the language of the classical mechanics. The SCC method turns out to give a prescription how to dynamically extract a ''maximally-decoupled'' collective submanifold (hypersurface) out of the TDHF manifold, in such a way that a certain kind of trajectories corresponding to the large-amplitude collective motion under consideration can be reproduced on the hypersurface as precisely as possible. The stability of the hypersurface at each point on it is investigated, in order to see whether the hypersurface obtained by the SCC method is really an approximate integral surface in the TDHF manifold or not. (author)

Development and applications of quantitative NMR spectroscopy

International Nuclear Information System (INIS)

Yamazaki, Taichi

2016-01-01

Recently, quantitative NMR spectroscopy has attracted attention as an analytical method which can easily secure traceability to SI unit system, and discussions about its accuracy and inaccuracy are also started. This paper focuses on the literatures on the advancement of quantitative NMR spectroscopy reported between 2009 and 2016, and introduces both NMR measurement conditions and actual analysis cases in quantitative NMR. The quantitative NMR spectroscopy using an internal reference method enables accurate quantitative analysis with a quick and versatile way in general, and it is possible to obtain the precision sufficiently applicable to the evaluation of pure substances and standard solutions. Since the external reference method can easily prevent contamination to samples and the collection of samples, there are many reported cases related to the quantitative analysis of biologically related samples and highly scarce natural products in which NMR spectra are complicated. In the precision of quantitative NMR spectroscopy, the internal reference method is superior. As the quantitative NMR spectroscopy widely spreads, discussions are also progressing on how to utilize this analytical method as the official methods in various countries around the world. In Japan, this method is listed in the Pharmacopoeia and Japanese Standard of Food Additives, and it is also used as the official method for purity evaluation. In the future, this method will be expected to spread as the general-purpose analysis method that can ensure traceability to SI unit system. (A.O.)

Study on the Effects of Oligo chitosan and Bioliquifert on Two Rice Mutants, NMR 151 and NMR 152

International Nuclear Information System (INIS)

Shakinah Salleh; Faiz Ahmad; Sobri Hussein

2016-01-01

Nuclear Malaysia has successfully developed two new rice mutants namely NMR 151 and NMR 152. In addition, Nuclear Malaysia has also successfully developed Oligo chitosan and liquid bio fertilizer (Bioliquifert). Oligo chitosan acts as elicitor that has been proven to be very effective in controlling disease infections and improving yield productivity. Bioliquifert on the other hand is a mixture of microbes containing major nutrient-providing microorganisms. The objective of this study is to observe the effects of Oligo chitosan and Bioliquifert on rice mutants, NMR 151 and NMR 152. The treatment was applied on 14 day old seedlings of MR 219, NMR 151 and NMR 152 sowed in 20 cm pots containing silty clay from the paddy soil of Tanjung Karang, Selangor. The seedlings were then placed in the greenhouse at Nuclear Malaysia until it reaches 110 days old. Study was conducted in a Complete Randomized Design (CRD) with 3 replications was used and each replication consisted of three plants. All treatments received compound and single dressing fertilizer as recommended by National Rice Production Package except for Treatment 2 and 3, in which Treatment 2 received Oligo chitosan and Bioliquifert while Treatment 3 only received Bioliquifert. Results on plant height, number of tiller and plant fresh weight are not significantly different for all cultivar except for seed dry weight of NMR 152 and MR 219. (author)

Power decoupling techniques for single-phase power electronics systems — An overview

DEFF Research Database (Denmark)

Tang, Yi; Blaabjerg, Frede

2015-01-01

. In this paper, recently proposed state-of-the-art power decoupling techniques for ripple power reduction in these systems are presented and classified into different groups for performance comparison. The pros and cons of these techniques are discussed and identified, and the conclusions drawn will be useful...

An Inversion Recovery NMR Kinetics Experiment

OpenAIRE

Williams, Travis J.; Kershaw, Allan D.; Li, Vincent; Wu, Xinping

2011-01-01

A convenient laboratory experiment is described in which NMR magnetization transfer by inversion recovery is used to measure the kinetics and thermochemistry of amide bond rotation. The experiment utilizes Varian spectrometers with the VNMRJ 2.3 software, but can be easily adapted to any NMR platform. The procedures and sample data sets in this article will enable instructors to use inversion recovery as a laboratory activity in applied NMR classes and provide research students with a conveni...

Recommendations of the wwPDB NMR Validation Task Force

Science.gov (United States)

Montelione, Gaetano T.; Nilges, Michael; Bax, Ad; Güntert, Peter; Herrmann, Torsten; Richardson, Jane S.; Schwieters, Charles; Vranken, Wim F.; Vuister, Geerten W.; Wishart, David S.; Berman, Helen M.; Kleywegt, Gerard J.; Markley, John L.

2013-01-01

As methods for analysis of biomolecular structure and dynamics using nuclear magnetic resonance spectroscopy (NMR) continue to advance, the resulting 3D structures, chemical shifts, and other NMR data are broadly impacting biology, chemistry, and medicine. Structure model assessment is a critical area of NMR methods development, and is an essential component of the process of making these structures accessible and useful to the wider scientific community. For these reasons, the Worldwide Protein Data Bank (wwPDB) has convened an NMR Validation Task Force (NMR-VTF) to work with the wwPDB partners in developing metrics and policies for biomolecular NMR data harvesting, structure representation, and structure quality assessment. This paper summarizes the recommendations of the NMR-VTF, and lays the groundwork for future work in developing standards and metrics for biomolecular NMR structure quality assessment. PMID:24010715

Fourier transform NMR

International Nuclear Information System (INIS)

Hallenga, K.

1991-01-01

This paper discusses the concept of Fourier transformation one of the many precious legacies of the French mathematician Jean Baptiste Joseph Fourier, essential for understanding the link between continuous-wave (CW) and Fourier transform (FT) NMR. Although in modern FT NMR the methods used to obtain a frequency spectrum from the time-domain signal may vary greatly, from the efficient Cooley-Tukey algorithm to very elaborate iterative least-square methods based other maximum entropy method or on linear prediction, the principles for Fourier transformation are unchanged and give invaluable insight into the interconnection of many pairs of physical entities called Fourier pairs

Linearly decoupled energy-stable numerical methods for multi-component two-phase compressible flow

KAUST Repository

Kou, Jisheng

2017-12-06

In this paper, for the first time we propose two linear, decoupled, energy-stable numerical schemes for multi-component two-phase compressible flow with a realistic equation of state (e.g. Peng-Robinson equation of state). The methods are constructed based on the scalar auxiliary variable (SAV) approaches for Helmholtz free energy and the intermediate velocities that are designed to decouple the tight relationship between velocity and molar densities. The intermediate velocities are also involved in the discrete momentum equation to ensure a consistency relationship with the mass balance equations. Moreover, we propose a component-wise SAV approach for a multi-component fluid, which requires solving a sequence of linear, separate mass balance equations. We prove that the methods have the unconditional energy-dissipation feature. Numerical results are presented to verify the effectiveness of the proposed methods.

Guiding automated NMR structure determination using a global optimization metric, the NMR DP score

Energy Technology Data Exchange (ETDEWEB)

Huang, Yuanpeng Janet, E-mail: yphuang@cabm.rutgers.edu; Mao, Binchen; Xu, Fei; Montelione, Gaetano T., E-mail: gtm@rutgers.edu [Rutgers, The State University of New Jersey, Department of Molecular Biology and Biochemistry, Center for Advanced Biotechnology and Medicine, and Northeast Structural Genomics Consortium (United States)

2015-08-15

ASDP is an automated NMR NOE assignment program. It uses a distinct bottom-up topology-constrained network anchoring approach for NOE interpretation, with 2D, 3D and/or 4D NOESY peak lists and resonance assignments as input, and generates unambiguous NOE constraints for iterative structure calculations. ASDP is designed to function interactively with various structure determination programs that use distance restraints to generate molecular models. In the CASD–NMR project, ASDP was tested and further developed using blinded NMR data, including resonance assignments, either raw or manually-curated (refined) NOESY peak list data, and in some cases {sup 15}N–{sup 1}H residual dipolar coupling data. In these blinded tests, in which the reference structure was not available until after structures were generated, the fully-automated ASDP program performed very well on all targets using both the raw and refined NOESY peak list data. Improvements of ASDP relative to its predecessor program for automated NOESY peak assignments, AutoStructure, were driven by challenges provided by these CASD–NMR data. These algorithmic improvements include (1) using a global metric of structural accuracy, the discriminating power score, for guiding model selection during the iterative NOE interpretation process, and (2) identifying incorrect NOESY cross peak assignments caused by errors in the NMR resonance assignment list. These improvements provide a more robust automated NOESY analysis program, ASDP, with the unique capability of being utilized with alternative structure generation and refinement programs including CYANA, CNS, and/or Rosetta.

Nuclear magnetic resonance apparatus having semitoroidal RF coil for use in topical NMR and NMR imaging

International Nuclear Information System (INIS)

Fukushima, E.; Assink, R.A.; Roeder, S.B.W.; Gibson, A.A.V.

1984-01-01

An improved nuclear magnetic resonance (NMR) apparatus for use in topical magnetic resonance (TMR) spectroscopy and other remote sensing NMR applications includes a semitoroidal radio frequency (rf) coil. The semitoroidal rf coil produces an effective alternating magnetic field at a distance from the poles of the coil, to enable NMR measurements to be taken from selected regions inside an object, particularly human and other living subjects. The semitoroidal rf coil is relatively insensitive to magnetic interference from metallic objects located behind the coil, thereby rendering the coil particularly suited for use in both conventional and superconducting NMR magnets. The semitoroidal NMR coil can be constructed so that it emits little or no excess rf electric field associated with the rf magnetic field, thus avoiding adverse effects due to dielectric heating of the sample or to any other electric field interactions. The coil may be combined with a like orthogonal coil and suitably driven to provide a circularly polarised field; or it may be used in conjunction with a concentrically nested smaller semitoroidal coil to move the maximum field further from the coil assembly. (author)

Carbon-13 NMR of flavinoids

International Nuclear Information System (INIS)

Agrawal, P.K.

1989-01-01

The present book has been written with the objective of introducing the organic chemists with the conceptual and experimental basis required for interpretation of 13 C NMR spectra of a flavonoid and to a discussion of general usefulness of the technique in solving flavonoid structural problem. After a brief general introduction to the essential aspects of flavonoids and 13 C NMR spectroscopy, considerable emphasis has been placed in chapter 2 on the various experimental methods and the interpretation of spectral details which enable individual resonance lines to be associated with the appropriate carbons in a molecule. The whole bulk of the literature, published on 13 C NMR of flavonoids in the major journals upto 1986 alongwith some recent references of 1987 has been classified in several categories such as: flavonoids, isflavonoids, other flavonoids, flavonoid glycosides, chalconoids and flavanoids. Each category constitutes a chapter. Finally the last chapter is devoted largely to a discussion for the differentiation of various categories and subcategories of flavonoids and for the establishment of aromatic substitution pattern in these compounds. It should be emphasized that the book is a data book and only concerned with the actual analysis of 13 C NMR spectra, thus a reasonable familiarity with basic instrumentation of 13 C NMR and general pattern of nuclear chemical shifts has been assumed. (author). refs.; figs.; tabs

NMR imaging

International Nuclear Information System (INIS)

Ouchi, Toshihiro; Steiner, R.E.

1984-01-01

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

Electric field-decoupled electroosmotic pump for microfluidic devices.

Science.gov (United States)

Liu, Shaorong; Pu, Qiaosheng; Lu, Joann J

2003-09-26

An electric field-free electroosmotic pump has been constructed and its pumping rate has been measured under various experimental conditions. The key component of the pump is an ion-exchange membrane grounding joint that serves two major functions: (i) to maintain fluid continuity between pump channels and microfluidic conduit and (ii) to ground the solution in the microfluidic channel at the joint through an external electrode, and hence to decouple the electric field applied to the pump channels from the rest of the microfluidic system. A theoretical model has been developed to calculate the pumping rates and its validity has been demonstrated.

Use of NMR and NMR Prediction Software to Identify Components in Red Bull Energy Drinks

Science.gov (United States)

Simpson, Andre J.; Shirzadi, Azadeh; Burrow, Timothy E.; Dicks, Andrew P.; Lefebvre, Brent; Corrin, Tricia

2009-01-01

A laboratory experiment designed as part of an upper-level undergraduate analytical chemistry course is described. Students investigate two popular soft drinks (Red Bull Energy Drink and sugar-free Red Bull Energy Drink) by NMR spectroscopy. With assistance of modern NMR prediction software they identify and quantify major components in each…

NMR study of Albemoschus esculentus characterization

International Nuclear Information System (INIS)

Bathista, A.L.B.S; Silva, E.O.; Nogueira, Jose de S.; Tavares, M.I.B.

2001-01-01

The investigation of the main compounds presented in the Albemoschus esculentus has been carried out employing nuclear magnetic resonance spectroscopy (NMR), using solution and solid state NMR when it one was necessary. The evaluation of NMR data allowed us to characterize the main type of components presented in this kind of sample. It was necessary to use a total information from solid state NMR and also the solution response. From these information we could get that four main components were presented in this sample. One in the shell, that is cellulose, another one between the shell and seeds that is a polysaccharide and in the seed two components were found one is a starch and the second one is an oil, a triacylglycerol. These components are responsible by its physical chemistry properties. (author)

NMR spectroscopy of coal pyrolysis products

Energy Technology Data Exchange (ETDEWEB)

Polonov, V.M.; Kalabin, G.A.; Kushnarev, D.F.; Shevchenko, G.G.

1985-12-01

The authors consider the scope for using H 1 and C 13 NMR spectroscopy to describe the products from coal pyrolysis and hydrogenization. The accuracy of the structural information provided by the best NMR methods is also considered. The stuctural parameters derived from H 1 and C 13 NMR spectra are presented. Results demonstrate the high accuracy and sensitivity of the structural information provided by H 1 AND C 13 NMR spectra for coal products. There are substantial structural differences between the soluble products from medium-temperature coking of Cheremkhov coal and high-speed pyrolysis of Kan-Acha coal, and also differences in behavior during hydrogenation. These differences are related to the structure of the organic matter in the initial coal and to differences in the pyrolysis mechanisms.

Procedure to decouple reflectance and down-shifting effects in luminescent down-shifting enhanced photovoltaics.

Science.gov (United States)

Gabr, Ahmed M; Walker, Alexandre W; Wilkins, Matthew M; Kleiman, Rafael; Hinzer, Karin

2017-06-12

The down-shifting (DS) process is a purely optical approach used to improve the short-wavelength response of a solar cell by shifting high-energy photons to the visible range, which can be more efficiently absorbed by the solar cell. In addition to the DS effect, coupling a DS layer to the top surface of a solar cell results in a change in surface reflectance. The two effects are intermixed and therefore, usually reported as a single effect. Here we propose a procedure to decouple the two effects. Analytical equations are derived to decouple the two effects, that consider the experimentally measured quantum efficiency of the solar cell with and without the DS layer, in addition to transfer matrix simulations of the parasitic absorption in the device structure. In this work, an overall degradation of 0.46 mA/cm 2 is observed when adding a DS layer composed of silicon nanocrystals embedded in a quartz matrix to a silicon solar cell of 11% baseline efficiency. To fully understand the contribution from each effect, the surface reflectance and DS effects are decoupled and quantified using the described procedure. We observe an enhancement of 0.27 mA/cm 2 in short-circuit current density due to the DS effect, while the surface reflectance effect leads to a degradation of 0.73 mA/cm 2 in short-circuit current density.

NMR spectroscopy and drug development

International Nuclear Information System (INIS)

Craik, D.; Munro, S.

1990-01-01

The use of nuclear magnetic resonance (NMR) spectroscopy for structural and conformational studies on drug molecules, the three-dimensional investigation of proteins structure and their interactions with ligands are discussed. In-vivo NMR studies of the effects of drugs on metabolism in perfused organs and whole animals are also briefly presented. 5 refs., ills

NMR in pulsed magnetic field

KAUST Repository

Abou-Hamad, Edy; Bontemps, P.; Rikken, Geert L J A

2011-01-01

Nuclear magnetic resonance (NMR) experiments in pulsed magnetic fields up to 30.4 T focused on 1H and 93Nb nuclei are reported. Here we discuss the advantage and limitation of pulsed field NMR and why this technique is able to become a promising research tool. © 2011 Elsevier Inc. All Rights Reserved.

NMR in pulsed magnetic field

KAUST Repository

Abou-Hamad, Edy

2011-09-01

Nuclear magnetic resonance (NMR) experiments in pulsed magnetic fields up to 30.4 T focused on 1H and 93Nb nuclei are reported. Here we discuss the advantage and limitation of pulsed field NMR and why this technique is able to become a promising research tool. © 2011 Elsevier Inc. All Rights Reserved.

Two-dimensional NMR spectroscopy. Applications for chemists and biochemists

International Nuclear Information System (INIS)

Croasmun, W.R.; Carlson, R.M.K.

1987-01-01

Two-dimensional nuclear magnetic resonance spectroscopy (2-D NMR) has become a very powerful class of experiments (in the hands of an adept scientist) with broad adaptability to new situations. It is the product of a happy marriage between modern pulse FT-NMR technology, with its large memory and high-speed computers, and the physicists and chemists who love to manipulate spin systems. Basic 2-D experiments are now a standard capability of modern NMR spectrometers, and this timely book intends to make 2-D NMR users of those who are familiar with normal 1-D NMR. The 2-D NMR goal is correlation of the lines of the observed NMR spectrum with other properties of the system. This book deals with applications to high-resolution spectrum analysis, utilizing either coupling between the NMR-active nuclei or chemical exchange to perform the correlation. The coupling can be scalar (through bonds) or direct through space (within 5 A). The coupling may be homonuclear (between like nuclei) or heteronuclear

PSYCHE Pure Shift NMR Spectroscopy.

Science.gov (United States)

Foroozandeh, Mohammadali; Morris, Gareth; Nilsson, Mathias

2018-03-13

Broadband homodecoupling techniques in NMR, also known as "pure shift" methods, aim to enhance spectral resolution by suppressing the effects of homonuclear coupling interactions to turn multiplet signals into singlets. Such techniques typically work by selecting a subset of "active" nuclear spins to observe, and selectively inverting the remaining, "passive", spins to reverse the effects of coupling. Pure Shift Yielded by Chirp Excitation (PSYCHE) is one such method; it is relatively recent, but has already been successfully implemented in a range of different NMR experiments. Paradoxically, PSYCHE is one of the trickiest of pure shift NMR techniques to understand but one of the easiest to use. Here we offer some insights into theoretical and practical aspects of the method, and into the effects and importance of the experimental parameters. Some recent improvements that enhance the spectral purity of PSYCHE spectra will be presented, and some experimental frameworks including examples in 1D and 2D NMR spectroscopy, for the implementation of PSYCHE will be introduced. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Push-through Direction Injectin NMR Automation

Science.gov (United States)

Nuclear magnetic resonance (NMR) and mass spectrometry (MS) are the two major spectroscopic techniques successfully used in metabolomics studies. The non-invasive, quantitative and reproducible characteristics make NMR spectroscopy an excellent technique for detection of endogeno...

NMR reaction monitoring in flow synthesis.

Science.gov (United States)

Gomez, M Victoria; de la Hoz, Antonio

2017-01-01

Recent advances in the use of flow chemistry with in-line and on-line analysis by NMR are presented. The use of macro- and microreactors, coupled with standard and custom made NMR probes involving microcoils, incorporated into high resolution and benchtop NMR instruments is reviewed. Some recent selected applications have been collected, including synthetic applications, the determination of the kinetic and thermodynamic parameters and reaction optimization, even in single experiments and on the μL scale. Finally, software that allows automatic reaction monitoring and optimization is discussed.

De-coupling of blood flow and metabolism in the rat brain induced by glutamate

International Nuclear Information System (INIS)

Hirose, Shinichiro; Momosaki, Sotaro; Sasaki, Kazunari; Hosoi, Rie; Abe, Kohji; Inoue, Osamu; Gee, A.

2009-01-01

Glutamate plays an essential role in neuronal cell death in many neurological disorders. In this study, we examined both glucose metabolism and cerebral blood flow in the same rat following infusion of glutamate or ibotenic acid using the dual-tracer technique. The effects of MK-801, an N-methyl-D-aspartate (NMDA) receptor antagonist, and 1,2,3,4-tetrahydro-6-nitro-2,3-dioxo-benzo[f]quinoxaline-7-sulfonamide (NBQX), an α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA)-kainate receptor antagonist, on the changes in the glucose metabolism and cerebral blood flow induced by glutamate were also examined. The rats were microinjected with glutamate (1 μmol/μl, 2 μl) or ibotenic acid (10 μg/μl, 1 μl) into the right striatum, and dual-tracer autoradiograms of [ 18 F]fluorodeoxyglucose (FDG) and [ 14 C]iofetamine (IMP) were obtained. MK-801 and NBQX were injected intravenously about 45 and 30 min, respectively, after the infusion of glutamate. De-coupling of blood flow and metabolism was noted in the glutamate-infused hemisphere (as assessed by no alteration of [ 18 F]FDG uptake and significant decrease of [ 14 C]IMP uptake). Pretreatments with MK-801, NBQX, or combined use of MK-801 and NBQX did not affect the de-coupling of the blood flow and metabolism induced by glutamate. A histochemical study revealed that about 20% neuronal cell death had occurred in the striatum at 105 min after the infusion of glutamate. In addition, a significant increase of the [ 18 F]FDG uptake and decrease of [ 14 C]IMP uptake were also seen in the rat brain infused with ibotenic acid. These results indicate that glutamate and ibotenic acid caused a significant de-coupling of blood flow and glucose metabolism in the intact rat brain during the early phase of neurodegeneration. It is necessary to evaluate the relation between metabotropic glutamate receptors and de-coupling of blood flow and metabolism. (author)

Nonlinear Decoupling of Torque and Field Amplitude in an Induction Motor

DEFF Research Database (Denmark)

Rasmussen, Henrik; Vadstrup, P.; Børsting, H.

1997-01-01

A novel approach to control of induction motors, based on nonlinear state feedback, is presented. The resulting scheme gives a linearized input-output decoupling of the torque and the amplitude of the field. The proposed approach is used to design controllers for the field amplitude and the motor...... torque. The method is tested both by simulation and by experiments on a motor drive....

First NMR Experiments in the Hybrid, 40T and beyond: A challenge to traditional NMR instrumentation

Science.gov (United States)

Reyes, Arneil P.

2001-03-01

The recent commissioning of the continuous 45T hybrid magnet at NHMFL has opened new horizon for science but carried with it new challenges that forced NMR spectroscopists to reevaluate the traditional approach to NMR instrumentation. Very recently, a world record frequency at 1.5GHz has been achieved, signaling the new era of NMR probe designs that may someday blur the distinction between the classic NMR and millimeter-wave spectroscopies. No longer can we ignore stray capacitances and exposed leads in the terrain where every millimeter of cable counts. The challenge brought about by ever increasing fields and consequently, frequency, requirements has stimulated ingenuity among scientists. This is eased by accelerated growth in RF communications and computing technologies that made available advanced devices with more speed, power, bandwidth, noise immunity, flexibility, and complexity in small space at very low costs. Utilization of these devices have been paramount consideration in cutting-edge designs at NHMFL for Condensed Matter NMR and will be described in this talk. I will also discuss a number of first >33T NMR experiments to date utilizing the strength of the field to expose, as well as to induce occurrence of, new physical phenomena in condensed matter and which resulted in better understanding of the physics of materials. This work has been a result of continuing collaboration with P. L Kuhns, W. G. Moulton, W. P. Halperin (NU), and W. G. Clark (UCLA). The NHMFL is supported through the National Science Foundation and the State of Florida.

Pulsed NMR studies of crosslinking and entanglements in high molecular weight linear polydimethylsiloxanes

International Nuclear Information System (INIS)

Folland, R.; Charlesby, A.

1977-01-01

Pulsed NMR studies of proton spin relaxation are used to investigate both radiation-induced cross linking and entanglements in three high molecular weight linear polydimethylsiloxanes (Msub(w) = 26,000, 63,000 and 110,000). Particular emphasis is placed on the spin-spin relaxation since this is determined by the slower relative translational motions of the polymer chains and hence profoundly affected by the presence of intermolecular couplings such as crosslinks or entanglements. The spin-lattice relaxation times, T 1 , are determined by the fast anisotropic chain rotations and are rather insensitive to such intermolecular couplings. The spin-spin relaxation in these materials is represented by a double exponential decay involving two time constants, Tsub(2S) and Tsub(2L). The shorter component, Tsub(2S), is attributed to network material, which may be either of a dynamic form arising from temporary entanglements or of a permanent nature due to crosslinks. The concentration of entanglements depends on the initial molecular weight of the sample whereas the concentration of crosslinks is a function of the radiation dose. The longer component, Tsub(2L), is attributed to the non-network molecules. On the time scale of the NMR measurements the entanglements are shown to act in the same way as crosslinks. The variation of the relative proportions of network and non-network material with dose is shown to be accounted for by using standard gelation theory when allowance is made for the initial effective crosslink density due to entanglements. The analysis provides a value for the average molecular weight per entanglement point of 27,000 +- 1000 which is consistent with the critical molecular weight for entanglements of 29,000. The dependences of Tsub(2S) and Tsub(2L) on dose and molecular weight are also discussed in terms of the molecular motion. (author)

Poling effects on anisotropic temperature changes in NMR second moments of drawn PVDF films

International Nuclear Information System (INIS)

Ishii, Fumiaki; Sawatari, Takanori; Odajima, Akira

1982-01-01

For the drawn PVDF film, the NMR second moment vs temperature curves at 0 0 and 90 0 of the alignment angle (γ) cross over each other during the motional narrowing in the Tsub(g) region (-- -50 0 C). On poling, however, they decrease almost in parallel up to -20 0 C and show another narrowing above 30 0 C depending strongly on γ. These findings indicate that the molecular chain is oriented in the non-crystalline region and the poling more clearly separates low orientations from high orientations. The increase in the high orientation part should be attributed to polarization in the oriented non-crystalline region. (author)

NMR/MS Translator for the Enhanced Simultaneous Analysis of Metabolomics Mixtures by NMR Spectroscopy and Mass Spectrometry: Application to Human Urine.

Science.gov (United States)

Bingol, Kerem; Brüschweiler, Rafael

2015-06-05

A novel metabolite identification strategy is presented for the combined NMR/MS analysis of complex metabolite mixtures. The approach first identifies metabolite candidates from 1D or 2D NMR spectra by NMR database query, which is followed by the determination of the masses (m/z) of their possible ions, adducts, fragments, and characteristic isotope distributions. The expected m/z ratios are then compared with the MS(1) spectrum for the direct assignment of those signals of the mass spectrum that contain information about the same metabolites as the NMR spectra. In this way, the mass spectrum can be assigned with very high confidence, and it provides at the same time validation of the NMR-derived metabolites. The method was first demonstrated on a model mixture, and it was then applied to human urine collected from a pool of healthy individuals. A number of metabolites could be detected that had not been reported previously, further extending the list of known urine metabolites. The new analysis approach, which is termed NMR/MS Translator, is fully automated and takes only a few seconds on a computer workstation. NMR/MS Translator synergistically uses the power of NMR and MS, enhancing the accuracy and efficiency of the identification of those metabolites compiled in databases.

O-17 NMR measurement of water

International Nuclear Information System (INIS)

Fukazawa, Nobuyuki

1990-01-01

Recently, attention has been paid to the various treatment of water and the utilization of water by magnetic treatment, electric field treatment and so on. It has been said that by these treatments, the change in the properties of water arises. The state of this treated water cannot be explained by the properties of water from conventional physical and chemical standpoints. In addition, the method of measurement of whether the change arose or not is not yet determined. It is necessary to establish the method of measurement for the basic state of water. In this study, O-17 NMR which observes the state of water directly at molecular or atomic level was investigated as the method of measuring water. The measurement of O-17 NMR was carried out with a JNR 90Q FT NMR of Fourier transformation type of JEOL Ltd. The experimental method and the results are reported. The result of measurement of the O-17 NMR spectrum for distilled ion exchange water is shown. It is know that it has very wide line width as compared with the NMR spectra of protons and C-13. The relative sensitivity of O-17 observation is about 1/100,000 of that of protons. As to the information on the state of water obtained by O-17 NMR, there are chemical shift and line width. As temperature rose, the line width showed decrease, which seemed to be related to the decrease of hydrogen combination. (K.I.)

Decoupling in an expanding universe boundary RG-flow affects initial conditions for inflation

CERN Document Server

Schalm, K; Van der Schaar, J P; Schalm, Koenraad; Shiu, Gary; Schaar, Jan Pieter van der

2004-01-01

We study decoupling in FRW spacetimes, emphasizing a Lagrangian description throughout. To account for the vacuum choice ambiguity in cosmological settings, we introduce an arbitrary boundary action representing the initial conditions. RG flow in these spacetimes naturally affects the boundary interactions. As a consequence the boundary conditions are sensitive to high-energy physics through irrelevant terms in the boundary action. Using scalar field theory as an example, we derive the leading dimension four irrelevant boundary operators. We discuss how the known vacuum choices, e.g. the Bunch-Davies vacuum, appear in the Lagrangian description and square with decoupling. For all choices of boundary conditions encoded by relevant boundary operators, of which the known ones are a subset, backreaction is under control. All, moreover, will generically feel the influence of high-energy physics through irrelevant (dimension four) boundary corrections. Having established a coherent effective field theory framework ...

Solution NMR structure determination of proteins revisited

International Nuclear Information System (INIS)

Billeter, Martin; Wagner, Gerhard; Wuethrich, Kurt

2008-01-01

This 'Perspective' bears on the present state of protein structure determination by NMR in solution. The focus is on a comparison of the infrastructure available for NMR structure determination when compared to protein crystal structure determination by X-ray diffraction. The main conclusion emerges that the unique potential of NMR to generate high resolution data also on dynamics, interactions and conformational equilibria has contributed to a lack of standard procedures for structure determination which would be readily amenable to improved efficiency by automation. To spark renewed discussion on the topic of NMR structure determination of proteins, procedural steps with high potential for improvement are identified

Multi-sectoral decomposition in decoupling industrial growth from carbon emissions in the developed Jiangsu Province, China

International Nuclear Information System (INIS)

Lu, Qinli; Yang, Hong; Huang, Xianjin; Chuai, Xiaowei; Wu, Changyan

2015-01-01

ICE (Industrial carbon emission) is one of most important sources of anthropogenic carbon emissions. To reduce the carbon emissions, many countries, particularly China, have adjusted their industrial structures and improved energy efficiency. The complete decomposition technique and decoupling method were used to investigate and quantitatively analyze the main factors influencing the energy-related ICE in Jiangsu, the Chinese province with the largest energy consumption and carbon emissions. The importance of the sectoral dimension was taken into account by dividing the industry into three main departments consisting of 38 sub-sectors. The results indicated that the industry of Jiangsu was in a weak decoupling state from 2005 to 2012. The industrial output growth was the biggest driver of the increase in ICE, while energy efficiency advancement was the main cause for the reduction, in a weakening trend. The year of 2008 was an important breaking point when the optimization of industry structure came into play and global financial crisis took place. The biggest dilemma in Jiangsu is heavy industry is still dominant, especially the five sectors of them made the biggest contribution (88.2%) to ICE. Thankfully, there were five manufacturing industries had achieved low carbon economy at various degrees. - Highlights: • Multi-sectoral decomposition and decoupling were conducted to evaluate the ICE. • The industry of Jiangsu was in a weak decoupling state with an increasing trend. • The industrial output growth was the biggest driver for ICE from 2005 to 2012. • The optimization of industry structure came into play for the reduction since 2008. • Five backward and advanced industries were identified

Value of NMR logging for heavy oil characterization

Energy Technology Data Exchange (ETDEWEB)

Chen, S.; Chen, J.; Georgi, D. [Baker Hughes, Calgary, AB (Canada); Sun, B. [Chevron Energy Technology Co., Calgary, AB (Canada)

2008-07-01

Non-conventional, heavy oil fields are becoming increasingly important to the security of energy supplies and are becoming economically profitable to produce. Heavy oil reservoirs are difficult to evaluate since they are typically shallow and the connate waters are very fresh. Other heavy oil reservoirs are oil-wet where the resistivities are not indicative of saturation. Nuclear magnetic resonance (NMR) detects molecular level interactions. As such, it responds distinctively to different hydrocarbon molecules, thereby opening a new avenue for constituent analysis. This feature makes NMR a more powerful technique than bulk oil density or viscosity measurements for characterizing oils, and is the basis for detecting gas in heavy oil fields. NMR logging, which measures fluid in pore space directly, is capable of separating oil from water. It is possible to discern movable from bound water by analyzing NMR logs. The oil viscosity can be also quantified from NMR logs, NMR relaxation time and diffusivity estimates. The unique challenges for heavy oil reservoir characterization for the NMR technique were discussed with reference to the extra-fast decay of the NMR signal in response to extra-heavy oil/tars, and the lack of sensitivity in measuring very slow diffusion of heavy oil molecules. This paper presented various methods for analyzing heavy oil reservoirs in different viscosity ranges. Heavy oil fields in Venezuela, Kazakhstan, Canada, Alaska and the Middle East were analyzed using different data interpretation approaches based on the reservoir formation characteristics and the heavy oil type. NMR direct fluid typing was adequate for clean sands and carbonate reservoirs while integrated approaches were used to interpret extra heavy oils and tars. It was concluded that NMR logs can provide quantitative measures for heavy oil saturation, identify sweet spots or tar streaks, and quantify heavy oil viscosity within reasonable accuracy. 14 refs., 16 figs.

NMR reaction monitoring in flow synthesis

Directory of Open Access Journals (Sweden)

M. Victoria Gomez

2017-02-01

Full Text Available Recent advances in the use of flow chemistry with in-line and on-line analysis by NMR are presented. The use of macro- and microreactors, coupled with standard and custom made NMR probes involving microcoils, incorporated into high resolution and benchtop NMR instruments is reviewed. Some recent selected applications have been collected, including synthetic applications, the determination of the kinetic and thermodynamic parameters and reaction optimization, even in single experiments and on the μL scale. Finally, software that allows automatic reaction monitoring and optimization is discussed.

Petrophysical properties of greensand as predicted from NMR measurements

DEFF Research Database (Denmark)

Hossain, Zakir; Grattoni, Carlos A.; Solymar, Mikael

2011-01-01