Gradient echo single scan inversion recovery: application to proton and fluorine relaxation studies

Single scan longitudinal relaxation measurement experiments enable rapid estimation of the spin-lattice relaxation time (T-1) as the time series of spin relaxation is encoded spatially in the sample at different slices resulting in an order of magnitude saving in time. We consider here a single scan inversion recovery pulse sequence that incorporates a gradient echo sequence. The proposed pulse sequence provides spectra with significantly enhanced signal to noise ratio leading to an accurate estimation of T-1 values. The method is applicable for measuring a range of T-1 values, thus indicating the possibility of routine use of the method for several systems. A comparative study of different single scan methods currently available is presented, and the advantage of the proposed sequence is highlighted. The possibility of the use of the method for the study of cross-correlation effects for the case of fluorine in a single shot is also demonstrated. Copyright (C) 2015 John Wiley & Sons, Ltd.

NH3 adsorption on PtM (Fe, Co, Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain

Adsorption of a molecule or group with an atom which is less electronegative than oxygen (0) and directly interacting with the surface is very relevant to development of PtM (M = 3d-transition metal) catalysts with high activity. Here, we present theoretical analysis of the adsorption of NH3 molecule (N being less electronegative than 0) on (111) surfaces of PtM (Fe, Co, Ni) alloys using the first principles density functional approach. We find that, while NH3-Pt interaction is stronger than that of NH3 with the elemental M-surfaces, it is weaker than the strength of interaction of NH3 with M-site on the surface of PtM alloy. (C) 2016 Published by Elsevier B.V.

Localized Charge Carrier Transport Properties of Zn1-x Ni (x) O/NiO Two-Phase Composites

We report the localized charge carrier transport of two-phase composite Zn1-x Ni (x) O/NiO (0 a parts per thousand currency sign x a parts per thousand currency sign 1) using the temperature dependence of ac-resistivity rho (ac)(T) across the N,el temperature T (N) (= 523 K) of nickel oxide. Our results provide strong evidence to the variable range hopping of charge carriers between the localized states through a mechanism involving spin-dependent activation energies. The temperature variation of carrier hopping energy epsilon (h)(T) and nearest-neighbor exchange-coupling parameter J (ij)(T) evaluated from the small poleron model exhibits a well-defined anomaly across T (N). For all the composite systems, the average exchange-coupling parameter (J (ij))(AVG) nearly equals to 70 meV which is slightly greater than the 60-meV exciton binding energy of pure zinc oxide. The magnitudes of epsilon (h) (similar to 0.17 eV) and J (ij) (similar to 11 meV) of pure NiO synthesized under oxygen-rich conditions are consistent with the previously reported theoretical estimation based on Green's function analysis. A systematic correlation between the oxygen stoichiometry and, epsilon (h)(T) and J (ij)(T) is discussed.

Visualisation of charge-transfer excitations in donor-acceptor molecules using the particle-hole map: a case study

Charge-transfer (CT) excitations are essential for photovoltaic phenomena in organic solar cells. Owing to the complexity of molecular geometries and orbital coupling, a detailed analysis and spatial visualisation of CT processes can be challenging. In this paper, a new detail-oriented visualisation scheme, the particle-hole map (PHM), is applied and explained for the purpose of spatial analysis of excitations in organic molecules. The PHM can be obtained from the output of a time-dependent density-functional theory calculation with negligible additional computational cost, and provides a useful physical picture for understanding the origins and destinations of electrons and holes during an excitation process. As an example, we consider intramolecular CT excitations in Diketopyrrolopyrrole-based molecules, and relate our findings to experimental results.

Parameters Inversion of Fluid-Saturated Porous Media Based on Neural Networks

The multi-layers feedforward neural network is used for inversion of material constants of fluid-saturated porous media. The direct analysis of fluid-saturated porous media is carried out with the boundary element method. The dynamic displacement responses obtained from direct analysis for prescribed material parameters constitute the sample sets training neural network. By virtue of the effective L-M training algorithm and the Tikhonov regularization method as well as the GCV method for an appropriate selection of regularization parameter, the inverse mapping from dynamic displacement responses to material constants is performed. Numerical examples demonstrate the validity of the neural network method.

A Continuation Method of Parameter Inversion for Non-Equilibrium Convection-Dispersion Equation

Based on the homotopy mapping, a globally convergent method of parameter inversion for non-equilibrium convection-dispersion equations (CDEs) is developed. Moreover, in order to further improve the computational efficiency of the algorithm, a properly smooth function, which is derived from the sigmoid function, is employed to update the homotopy parameter during iteration. Numerical results show the feature of global convergence and high performance of this method. In addition, even the measurement quantities are heavily contaminated by noises, and a good solution can be found.

Abel Inversion of Axially-Symmetric Shock Wave Flows

Finite-fringe interferograms produced for axisymmetric shock wave flows are analyzed by Fourier transform fringe analysis and an Abel inversion method to produce density field data for the validation of numerical models. For the Abel inversion process, we use basis functions to model phase data from axially-symmetric shock wave structure. Steady and unsteady flow problems are studied, and compared with numerical simulations. Good agreement between theoretical and experimental results is obtained when one set of basis functions is used during the inversion process, but the shock front is smeared when another is used. This is because each function in the second set of basis functions is infinitely differentiable, making them poorly-suited to the modelling of a step function as is required in the representation of a shock wave.

A resonant micromachined electrostatic charge sensor

A micromachined electrometer, based on the concept of a variable capacitor, has been designed, modeled, fabricated, and tested. The device presented in this paper functions as a modulated variable capacitor, wherein a dc charge to be measured is up-modulated and converted to an ac voltage output, thus improving the signal-to-noise ratio. The device was fabricated in a commercial standard SOI micromachining process without the need for any additional processing steps. The electrometer was tested in both air and vacuum at room temperature. In air, it has a charge-to-voltage conversion gain of 2.06 nV/e, and a measured charge noise floor of 52.4 e/rtHz. To reduce the effects of input leakage current, an electrically isolated capacitor has been introduced between the variable capacitor and input to sensor electronics. Methods to improve the sensitivity and resolution are suggested while the long-term stability of these sensors is modeled and discussed. © 2006 IEEE.

Binary excitation of a high-Q bulk acoustic microresonator by actuation polarity inversion

We present a technique for independently exciting two resonant modes of vibration in a single-crystal silicon bulk mode microresonator using the same electrode configuration through control of the polarity of the DC actuation voltage. Applications of this technique may include built-in temperature compensation by the simultaneous selective excitation of two closely spaced modes that may have different temperature coefficients of resonant frequency. The technique is simple and requires minimum circuit overhead for implementation. The technique is implemented on square plate resonators with quality factors as high as 3.06 × 106. Copyright © 2008 by ASME.