Nonuniform sampling and maximum entropy reconstruction applied to the accurate measurement of residual dipolar couplings

Residual dipolar couplings (RDC) provide important global restraints for accurate structure determination by NMR. We show that nonuniform sampling in combination with maximum entropy reconstruction (MaxEnt) is a promising strategy for accelerating and potentially enhancing the acquisition of RDC spectra. Using MaxEnt-processed spectra of nonuniformly sampled data sets that are reduced up to one fifth relative to uniform sampling, accurate 13C'-13Calpha RDCs can be obtained that agree with an RMS of 0.67 Hz with those derived from uniformly sampled, Fourier transformed spectra. While confirming that frequency errors in MaxEnt spectra are very slight, an unexpected class of systematic errors was found to occur in the 6th significant figure of 13C' chemical shifts of doublets obtained by MaxEnt reconstruction. We show that this error stems from slight line shape perturbations and predict it should be encountered in other nonlinear spectral estimation algorithms. In the case of MaxEnt reconstruction, the error can easily be rendered systematic by straightforward optimization of MaxEnt reconstruction parameters and self-cancels in obtaining RDCs from nonuniformly sampled, MaxEnt reconstructed spectra.     

3D MRI of non-Gaussian (3)He gas diffusion in the rat lung

In (3)He magnetic resonance images of pulmonary air spaces, the confining architecture of the parenchymal tissue results in a non-Gaussian distribution of signal phase that non-exponentially attenuates image intensity as diffusion weighting is increased. Here, two approaches previously used for the analysis of non-Gaussian effects in the lung are compared and related using diffusion-weighted (3)He MR images of mechanically ventilated rats. One approach is model-based and was presented by Yablonskiy et al., while the other approach utilizes the second order decay contribution that is predicted from the cumulant expansion theorem. Total lung coverage is achieved using a hybrid 3D pulse sequence that combines conventional phase encoding with sparse radial sampling for efficient gas usage. This enables the acquisition of nine 3D images using a total of only approximately 1 L of hyperpolarized (3)He gas. Diffusion weighting ranges from 0 s/cm(2) to 40 s/cm(2). Results show that the non-Gaussian effects of (3)He gas diffusion in healthy rat lungs are directly attributed to the anisotropic geometry of lung microstructure as predicted by the Yablonskiy model, and that quantitative analysis over the entire lung can be reliably repeated in time-course studies of the same animal.     

低As压退火对GaAs(001)表面形貌与重构的影响

在低As压条件下退火处理原子级平坦的GaAs(001) βup 2(2×4)重构表面. 利用扫描隧道显微镜对表面进行研究, 发现随着低As压退火时间的延长, 表面形貌与表面重构的演变同步进行. 表面形貌经历了从有序平坦转变为无序平坦, 然后逐渐恢复到有序平坦状态的过程. 表面重构则由βup 2(2×4)重构逐渐转变为(2×6)重构, 然后再转变为锯齿状的(2×6)重构, 并且表面形貌与表面重构的演变存在一定的相互关系.     

基于改进的多轴差分吸收光谱层析技术的烟羽浓度峰重建

建立了被动多轴差分吸收光谱层析系统,实现烟羽气体的时空浓度分布测量,分别采用传统的同步迭代重建算法(SIRT)和改进的SIRT对测量数据进行了重建分析,克服了一些实际测试中不能获 取大量投影数据或投影分布不均匀、存在噪声的问题,精确地重建出大气痕量气体的二维空间分布．在不同的模型及评价指标下,通过数值模拟对两种重建算法的效果进行比较,改变改进的SIRT算法中的松弛因子,在5500次的迭代过程中,指标d从0.435降到了0.044,指标r从0.376降到了0.044,改进的SIRT算法具有更好的重建效果．外场重建试验中成功重建了大气痕量气体的二维空间．     

A posteriori error analysis for nonconforming approximations of an anisotropic elliptic problem

We develop in this article an a posteriori error estimator for the P₁‐nonconforming finite element approximation, for a diffusion‐reaction equation. We adopt the error in a constitutive law approach in two and three dimensional space, for not necessary piecewise constant data of problems. The efficiency and the reliability of our estimators are proved, neither Helmholtz decomposition of the error nor saturation assumption. The constants are explicitly given, which prove the robustness of these estimators. © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 950–976, 2015     

固体介质间隔层激光标准具性能的影响因素研究

针对固体介质间隔层的镀膜标准具, 以1 064 nm激光镀膜标准具为例, 首先研究了反射膜堆数对反射带宽、基底厚度以及对自由光谱区的影响:标准具的带宽随着膜层堆数增加而减小, 自由光谱区随着基板厚度的增加而减小;其次研究了基底误差对标准具中心波长定位和透过率的影响, 通过定量数值计算证明了基底误差可通过标准具的使用角度补偿;针对典型的H(LH)^m/Substrate/(HL)^mH和L(LH)^m/Substrate/(HL)^mL两个膜系结构, 研究了入射激光发散角对标准具中心波长偏移、通带半宽度、中心波长透过率和最大透过率的影响。随着激光发散角的增加, 中心波长向短波方向移动, 通带半宽度、中心波长透过率和最大透过率呈现下降的趋势, 并且第二个膜系结构的标准具性能优于第一个膜系结构的标准具。     

Fast parallel algorithm for three-dimensional distance-driven model in iterative computed tomography reconstruction

The projection matrix model is used to describe the physical relationship between reconstructed object and projection.Such a model has a strong influence on projection and backprojection,two vital operations in iterative computed tomographic reconstruction.The distance-driven model(DDM) is a state-of-the-art technology that simulates forward and back projections.This model has a low computational complexity and a relatively high spatial resolution;however,it includes only a few methods in a parallel operation with a matched model scheme.This study introduces a fast and parallelizable algorithm to improve the traditional DDM for computing the parallel projection and backprojection operations.Our proposed model has been implemented on a GPU(graphic processing unit) platform and has achieved satisfactory computational efficiency with no approximation.The runtime for the projection and backprojection operations with our model is approximately 4.5 s and 10.5 s per loop,respectively,with an image size of 256×256×256 and 360 projections with a size of 512×512.We compare several general algorithms that have been proposed for maximizing GPU efficiency by using the unmatched projection/backprojection models in a parallel computation.The imaging resolution is not sacrificed and remains accurate during computed tomographic reconstruction.     

NMR波谱仪集中优化管理模式

论述了核磁中心采用的相对集中管理模式.集中管理模式主要体现在上样辅助、中央供气、数据集中上传与下载3个方面.另外,还提出了未来可以从集中供高纯N2和LN22个方面进一步改善中心的集中管理模式,从而能够更好的优化测试效率和工作环境.     

锂离子电池多孔电极理论的回顾与新思考

本文总结了Newman多孔电极理论的基本内容,提出若干改进思路. 提出基于离子-空穴耦合传输机制描述浓电解质中的离子输运过程,在此基础上引入离子-电子耦合转移反应的思想处理电极材料中的离子传输问题,并通过计算嵌锂材料的离子扩散系数验证其合理性. 总结了描述多孔电极多尺度结构的相关理论和技术,表明均质化方法和基于结构重建的介观模拟方法均能给出比较合理的有效输运参数,从而提高多孔电极理论模拟结果的准确性.