Large eddy simulation of orientation and rotation of ellipsoidal particles in isotropic turbulent flows

The rotational motion and orientational distribution of ellipsoidal particles in turbulent flows are of significance in environmental and engineering applications. Whereas the translational motion of an ellipsoidal particle is controlled by the turbulent motions at large scales, its rotational motion is determined by the fluid velocity gradient tensor at small scales, which raises a challenge when predicting the rotational dispersion of ellipsoidal particles using large eddy simulation (LES) method due to the lack of subgrid scale (SGS) fluid motions. We report the effects of the SGS fluid motions on the orientational and rotational statistics, such as the alignment between the long axis of ellipsoidal particles and the vorticity, the mean rotational energy at various aspect ratios against those obtained with direct numerical simulation (DNS) and filtered DNS. The performances of a stochastic differential equation (SDE) model for the SGS velocity gradient seen by the particles and the approximate deconvolution method (ADM) for LES are investigated. It is found that the missing SGS fluid motions in LES flow fields have significant effects on the rotational statistics of ellipsoidal particles. Alignment between the particles and the vorticity is weakened; and the rotational energy of the particles is reduced in LES. The SGS-SDE model leads to a large error in predicting the alignment between the particles and the vorticity and over-predicts the rotational energy of rod-like particles. The ADM significantly improves the rotational energy prediction of particles in LES.     

Determination of ion mobility collision cross sections for unresolved isomeric mixtures using tandem mass spectrometry and chemometric deconvolution

Ion mobility (IM) is an important analytical technique for determining ion collision cross section (CCS) values in the gas-phase and gaining insight into molecular structures and conformations. However, limited instrument resolving powers for IM may restrict adequate characterization of conformationally similar ions, such as structural isomers, and reduce the accuracy of IM-based CCS calculations. Recently, we introduced an automated technique for extracting “pure” IM and collision-induced dissociation (CID) mass spectra of IM overlapping species using chemometric deconvolution of post-IM/CID mass spectrometry (MS) data [J. Am. Soc. Mass Spectrom., 2014, 25, 1810–1819]. Here we extend those capabilities to demonstrate how extracted IM profiles can be used to calculate accurate CCS values of peptide isomer ions which are not fully resolved by IM. We show that CCS values obtained from deconvoluted IM spectra match with CCS values measured from the individually analyzed corresponding peptides on uniform field IM instrumentation. We introduce an approach that utilizes experimentally determined IM arrival time (AT) “shift factors” to compensate for ion acceleration variations during post-IM/CID and significantly improve the accuracy of the calculated CCS values. Also, we discuss details of this IM deconvolution approach and compare empirical CCS values from traveling wave (TW)IM-MS and drift tube (DT)IM-MS with theoretically calculated CCS values using the projected superposition approximation (PSA). For example, experimentally measured deconvoluted TWIM-MS mean CCS values for doubly-protonated RYGGFM, RMFGYG, MFRYGG, and FRMYGG peptide isomers were 288.₈ Å², 295.₁ Å², 296.₈ Å², and 300.₁ Å²; all four of these CCS values were within 1.5% of independently measured DTIM-MS values.     

Improved Approach for the Maximum Entropy Deconvolution Problem

The probability density function (pdf) valid for the Gaussian case is often applied for describing the convolutional noise pdf in the blind adaptive deconvolution problem, although it is known that it can be applied only at the latter stages of the deconvolution process, where the convolutional noise pdf tends to be approximately Gaussian. Recently, the deconvolutional noise pdf was approximated with the Edgeworth Expansion and with the Maximum Entropy density function for the 16 Quadrature Amplitude Modulation (QAM) input but no equalization performance improvement was seen for the hard channel case with the equalization algorithm based on the Maximum Entropy density function approach for the convolutional noise pdf compared with the original Maximum Entropy algorithm, while for the Edgeworth Expansion approximation technique, additional predefined parameters were needed in the algorithm. In this paper, the Generalized Gaussian density (GGD) function and the Edgeworth Expansion are applied for approximating the convolutional noise pdf for the 16 QAM input case, with no need for additional predefined parameters in the obtained equalization method. Simulation results indicate that improved equalization performance is obtained from the convergence time point of view of approximately 15,000 symbols for the hard channel case with our new proposed equalization method based on the new model for the convolutional noise pdf compared to the original Maximum Entropy algorithm. By convergence time, we mean the number of symbols required to reach a residual inter-symbol-interference (ISI) for which reliable decisions can be made on the equalized output sequence.     

An improved deconvolution method for X-ray coded imaging in inertial confinement fusion

In inertial confinement fusion （ICF）, X-ray coded imaging is considered as the most potential means to diagnose the compressed core. The traditional Richardson-Lucy （RL） method has a strong ability to deblur the image where the noise follows the Poisson distribution. However, it always suffers from over-fitting and noise amplification, especially when the signal-to-noise ratio of image is relatively low. In this paper, we propose an improved deconvolution method for X-ray coded imaging. We model the image data as a set of independent Gaussian distributions and derive the iterative solution with a maximum-likelihood scheme. The experimental results on X-ray coded imaging data demonstrate that this method is superior to the RL method in terms of anti-overfitting and noise suppression.     

Be and P NMR analyses on Be complexation with cyclo-tri-μ-imidotriphosphate anions in aqueous solution

Microscopic information on the complexation of Be²⁺ with cyclo-tri-μ-imidotriphosphate anions in aqueous solution has been gained by both ⁹Be and ³¹P NMR techniques at −2.3 °C. Separate NMR signals corresponding to free and complexed species have been observed in both spectra. Based on an empirical additivity rule, i.e., proportionality observed between the ⁹Be NMR chemical shift values and the number of coordinating atoms of ligand molecules, the ⁹Be NMR spectra have been deconvoluted. By precise equilibrium analyses, the formation of [BeX(H₂O)₃]⁺ and [BeX₂(H₂O)₂]⁰ (X = non-bridging oxygen donor as a coordination atom in the phosphate groups) has been verified, and the formation of complexes coordinating with the nitrogen atoms of the cyclic framework in the ligand molecule has been excluded. Instead, the formation of one-to-one (ML) complexes, one-to-two (ML₂), together with two-to-one (M₂L) complexes (L = cP₃O₆(NH)₃) has been disclosed, the stability constants of which have been evaluated as log K_ML = 3.87 ± 0.03 (mol dm⁻³)⁻¹, log K_ML2 = 2.43 ± 0.03 (mol dm⁻³)⁻² and log K_M2L = 1.30 ± 0.02 (mol dm⁻³)⁻², respectively. ³¹P NMR spectra measured concurrently have verified the formation of the complexes estimated by the ⁹Be NMR measurement. Intrinsic ³¹P NMR chemical shift values of the phosphorus atoms belonging to ligand molecules complexed with Be²⁺, together with the ³¹P-³¹P spin-spin coupling constants have been determined.     

Correction of optical distortions in dry depth profiling with confocal Raman microspectroscopy

We present a generalized approach to obtain improved Raman intensity profiles from in‐depth studies performed by confocal Raman microspectroscopy (CRM) with dry objectives. The approach is based on regularized deconvolution of the as‐measured confocal profile, through a kernel that simulates optical distortions due to diffraction, refraction and collection efficiency on the depth response. No specific shape or restrictions for the recovered profile are imposed. The strategy was tested by probing, under different instrumental conditions, a series of model planar interfaces, generated by the contact of polymeric films of well‐defined thickness with a substrate. Because of the aforementioned optical distortions, the as‐measured confocal response of the films appeared highly distorted and featureless. The signal computed after deconvolution recovers all the films features, matching very closely with the response expected. Copyright © 2011 John Wiley & Sons, Ltd.     

Application of multi-frame approach in single-frame blind deconvolution

A new single-frame blind deconvolution algorithm for the linear shift-invariant imaging system is presented. The algorithm processes the partial images segmented from one single degraded image by multi-frame approach to recover the point spread function (PSF). Then a deconvolution method is employed to restore the whole image with the recovered PSF. In addition, in order to improve the fidelity and resolution of the recovered PSF, the coprimeness of the partial images is utilized. Results of simulated and real atmospheric turbulence degraded images using the algorithm are reported.     

程序升温大体积进样和解卷积气相色谱-质谱法测定蔬菜水果中32种农药残留量

建立了蔬菜、水果中有机磷、有机氯、拟除虫菊酯和氨基甲酸酯等32种农药的气相色谱-质谱(GC-MS)检测方法。样品经乙腈提取,石墨碳黑串联丙氨基固相萃取柱净化,采用程序升温大体积进样,GC-MS全扫描模式采集,结合解卷积技术定性分析,内标法定量。分别对程序升温和大体积进样等条件进行了研究,并考察了方法选择性和耐用性。在最优条件下,32种农药的响应值与浓度呈良好的线性关系(r>0.995),各农药的方法检出限为2.0~5.0 μg/kg,以菠菜、四季豆和黄瓜为代表基质,进行3个水平(0.010~0.50 mg/kg)的加标回收试验(n=6),回收率为65.2%~120.3%,相对标准偏差(RSD)为4.1%~22.3%。该方法快速、灵敏、可靠、耐用,能满足蔬菜、水果中多类多残留痕量分析的要求。     

Metamictization in zircon. Part I: Raman investigation following a Rietveld approach: Profile line deconvolution technique.

The line profile form of Raman spectra can be analyzed using the very same approach and software used for diffractogram deconvolution via the Rietveld approach. In both cases the ‘true’ profile containing information about the sample must be separated from the instrument's profile function (and potentially from the emission profile) which can be achieved by deconvolution. In this first part of a two‐part study we demonstrate how the instrument's function can be described via a Gaussian function profile (yielding the very same result as several convoluted hat functions) using several examples (diamond, calcite, silicon and silicon carbide) for which true Raman bandwidth values are presented (assuming the true band profile to be Lorentzian). Also, asymmetrical bands can be described and analyzed via the presented deconvolution approach. The second part of this study will discuss and apply this method for studying the radiation‐induced damage in zircon grains (metamictization). Copyright © 2008 John Wiley & Sons, Ltd.