Prandtl number effects in decaying homogeneous isotropic turbulence with a mean scalar gradient

Decaying homogeneous isotropic turbulence with an imposed mean scalar gradient is investigated numerically, thanks to a specific eddy-damped quasi-normal Markovian closure developed recently for passive scalar mixing in homogeneous anisotropic turbulence (BGC). The present modelling is compared successfully with recent direct numerical simulations and other models, for both very large and small Prandtl numbers. First, scalings for the cospectrum and scalar variance spectrum in the inertial range are recovered analytically and numerically. Then, at large Reynolds numbers, the decay and growth laws for the scalar variance and mixed velocity–scalar correlations, respectively, derived in BGC, are shown numerically to remain valid when the Prandtl number strongly departs from unity. Afterwards, the normalised correlation ρ_wθ is found to decrease in magnitude at a fixed Reynolds number when Pr either increases or decreases, in agreement with earlier predictions. Finally, the small scales return to isotropy of the scalar second-order moments is found to depend not only on the Reynolds number, but also on the Prandtl number.     

Molecular properties with dual basis set methods

The dual basis set approach has proven to be very successful for accurately estimating total energies with large basis sets. This study extends the applications of this technique to the calculation of molecular properties, including energy derivatives with respect to nuclear positions and to an external electric field. All energy derivatives have been calculated numerically via finite-differences. Molecular gradients and Hessians as well as dipole moments and polarizabilites have been calculated at the HF and MP2 levels using two alternative versions of the dual basis set method. The accuracy of these approaches is discussed in the context of quality of basis sets used in calculations. It is shown that even quite poor results obtained with the 6-311G basis set are significantly improved in dual basis set calculations with the 6-311G(d,p) and 6-311G(3df,3dp) basis sets.     

Determination of pore space shape and size in porous systems using NMR diffusometry. Beyond the short gradient pulse approximation

The influence of finite length gradient pulses on NMR diffusion experiments on liquids confined to diffuse between two parallel planes is investigated. It is experimentally verified that the pore size decreases when determined using finite gradient pulses if the results are analyzed within the short gradient pulse approximation. The results are analyzed using the matrix formulation. The observed minima in the echo decay profiles are considerably less sharp than theoretical analysis would indicate and we suggest that this is due to the presence of a distribution of pore sizes in the sample. In addition, effects due to the presence of background gradients are discussed. It is argued that effects due to the finite length gradient pulses are relatively minor and in realistic applications the effects due to inhomogeneities in pore sizes and effects due to background gradients will constitute more serious problems in pore size determinations by means of NMR diffusometry.     

Predictions of pulsed field gradient NMR echo-decays for molecules diffusing in various restrictive geometries. Simulations of diffusion propagators based on a finite element method

Pulsed field gradient NMR diffusometry is a promising tool for investigating structures of porous material through determinations of dynamic displacements of molecules in porous systems. A problem with this approach is the lack of closed analytical expressions for echo-decays in anything but idealized pore geometries. We present here an approach based on calculating the appropriate diffusion propagator by means of finite element calculations. The suggested method is quite general, and can be applied to arbitrary porous systems. The protocol for the calculations is outlined and we show results from some different cases: diffusion in confined geometries and in systems that are spatially inhomogeneous with respect to concentration.     

MR diffusion - "diffraction" phenomenon in multi-pulse-field-gradient experiments

Using pulsed-field-gradient (PFG) experiments, the sizes of the pores in ordered porous media can be estimated from the "diffraction" pattern that the signal attenuation curves exhibit. A different diffraction pattern is observed when the experiment is extended to a larger number (N) of diffusion gradient pulse pairs. Simulations to calculate signal values from arbitrary gradient waveforms are performed for diffusion in restricted geometries using a matrix operator formalism. The simulations suggest that the differences in the characteristics of the attenuation curves are expected to make it possible to measure smaller pore sizes, to improve the accuracy of pore size measurements and potentially to distinguish different pore shapes using the N-PFG technique. Moreover, when an even number of PFG pairs is used, it is possible to observe the diffraction pattern at shorter diffusion times and measure an approximation to the average pore size even when the sample contains pores with a broad distribution of sizes.     

Fixed-point algorithms for constrained ICA and their applications in fMRI data analysis

Constrained independent component analysis (CICA) eliminates the order ambiguity of standard ICA by incorporating prior information into the learning process to sort the components intrinsically. However, the original CICA (OCICA) and its variants depend on a learning rate, which is not easy to be tuned for various applications. To solve this problem, two learning-rate-free CICA algorithms were derived in this paper using the fixed-point learning concept. A complete stability analysis was provided for the proposed methods, which also made a correction to the stability analysis given to OCICA. Variations for adding constraints either to the components or to the associated time courses were derived too. Using synthetic data, the proposed methods yielded a better stability and a better source separation quality in terms of higher signal-to-noise-ratio and smaller performance index than OCICA. For the artificially generated brain activations, the new CICAs demonstrated a better sensitivity/specificity performance than standard univariate general linear model (GLM) and standard ICA. Original CICA showed a similar sensitivity/specificity gain but failed to converge for several times. Using functional magnetic resonance imaging (fMRI) data acquired with a well-characterized sensorimotor task, the proposed CICAs yielded better sensitivity than OCICA, standard ICA and GLM in all the target functional regions in terms of either higher t values or larger suprathreshold cluster extensions using the same significance threshold. In addition, they were more stable than OCICA and standard ICA for analyzing the sensorimotor fMRI data.     

Spin-spin coupling edition in chiral liquid crystal NMR solvent

The application of the G-SERFph pulse sequence is presented on enantiomeric mixtures dissolved in a chiral liquid crystal. It aims at editing, within one single 2D spectrum, every proton coupling which is experienced by a given proton site in the molecule, and leads to real phased T-edited spectroscopy (T=J+2D). This NMR experiment is based on the combination of homonuclear semi-selective refocusing techniques with a spatial frequency encoding of the sample. This approach, which consists in handling selectively each coupling in separate cross sections of the sample, is applied to the visualization of enantiomers dissolved in a chiral liquid crystalline phase. Advantages and limits of this methodology are widely discussed.     

Electric Field Gradients of B in TiO2

We observed the electric quadrupole interaction of ¹²B implanted in the interstitial site of TiO₂ using β-NMR method. The electric field gradients including the direction of the principal axes were determined. The direction agreed well with the theoretical calculation.     

Design of magnet and control of the beam emittance for Penning H- ion source

The design requirement and principle of the deflection magnet for Magnetron and Penning H- ion source are discussed.It is proved that there exists a maximum emittance for the beam that may be transformed by the magnet into a state with equal Twiss parameters of αr=αy and βr =βy,which is the requisite condition to get a minimum emittance at the entrance of RFQ after transporting by a LEBT with solenoids.For this maximum emittance,the corresponding magnetic field gradient index is 1.     

分离结晶Bridgman法晶体生长过程的影响因素

本文采用全局数值模拟方法探讨了微重力条件下温度梯度对分离结晶Bridgman法晶体生长系统的作用规律。同时,在常重力条件下研究了坩埚半径对晶体生长系统的影响。结果发现,在微重力条件下随着温度梯度的增加,晶体生长系统内部的流动强度随之增加,且由于晶体生长系统低温区温度不断降低,使得结晶界面位置不断上升;在常重力条件下,重力的作用随着坩埚半径的增加而增强,导致晶体生长系统内部的流动强度增加,最大流函数增大。