蒸汽相转化法原位诱导沸石化制备Y-ZSM-5双沸石复合物

针对Y型沸石在ZSM-5沸石干胶制备及晶化过程中易于溶解、坍塌的问题,采用葡萄糖在水热处理条件下对Y沸石进行包膜处理,提高了Y沸石在高温、高碱度环境中的稳定性,并采用蒸汽相转化法制备了同时含有Y和ZSM-5的双沸石复合物。对影响沸石复合物形成的因素如Y沸石表面碳包膜改性、凝胶碱度、晶化时间等进行了详细讨论。采用X射线衍射（XRD）、扫描电子显微镜（SEM）、傅立叶变换红外（FT-IR）、N₂吸附-脱附,能谱（EDS）以及NH₃-TPD等手段对制备的材料进行了表征。结果表明通过蒸汽相转化法能获得Y和ZSM-5两相共存的双沸石复合物,产物中的ZSM-5沸石相前驱体随蒸汽处理时间的延长逐渐从蠕虫状无定型向纳米多晶ZSM-5沸石转变,纳米多晶聚集体与Y型沸石晶粒之间紧密相连,相互包埋。在异丙苯催化裂化反应中,合成的沸石复合物的活性和稳定性介于Y和ZSM-5之间,优于对应的机械混合物。     

Construction of conformal mappings by generalized polarization tensors

We present a new systematic method to compute the Riemann mapping from the outside of the unit disc to the outside of a simply connected domain. We derive explicit relations between the coefficients of the Riemann mapping and the generalized polarization tensors associated with the domain. Because the generalized polarization tensors can be computed numerically, we are able to compute the coefficients of the Riemann mapping using these relations. Effectiveness of the method is validated by numerical examples. Copyright © 2014 John Wiley & Sons, Ltd.     

Multilevel preconditioning and low‐rank tensor iteration for space–time simultaneous discretizations of parabolic PDEs

This paper addresses the solution of parabolic evolution equations simultaneously in space and time as may be of interest in, for example, optimal control problems constrained by such equations. As a model problem, we consider the heat equation posed on the unit cube in Euclidean space of moderately high dimension. An a priori stable minimal residual Petrov–Galerkin variational formulation of the heat equation in space–time results in a generalized least squares problem. This formulation admits a unique, quasi‐optimal solution in the natural space–time Hilbert space and serves as a basis for the development of space–time compressive solution algorithms. The solution of the heat equation is obtained by applying the conjugate gradient method to the normal equations of the generalized least squares problem. Starting from stable subspace splittings in space and in time, multilevel space–time preconditioners for the normal equations are derived. In order to reduce the complexity of the full space–time problem, all computations are performed in a compressed or sparse format called the hierarchical Tucker format, supposing that the input data are available in this format. In order to maintain sparsity, compression of the iterates within the hierarchical Tucker format is performed in each conjugate gradient iteration. Its application to vectors in the hierarchical Tucker format is detailed. Finally, numerical results in up to five spatial dimensions based on the recently developed htucker toolbox for MATLAB are presented. Copyright © 2014 John Wiley & Sons, Ltd.     

脑胶质瘤磁共振弥散张量成像定量参数与VEGF、MMP-9表达的相关性

本研究旨在分析脑胶质瘤患者的磁共振弥散张量成像(DTI)参数与病变组织血管内皮生长因子(VEGF)和基质金属蛋白酶-9(MMP-9)表达的相关性,以及DTI参数对脑胶质瘤进行分级诊断的价值。根据病理分级将102例脑胶质瘤患者分为低级别组(47例)和高级别组(55例),均行MRI和DTI检查,定量测定表观弥散系数(ADC)、各向异性分数(FA)、相对ADC(rADC)、相对FA(rFA)值及相对轴向扩散系数(rAD)值;用免疫组化法检测VEGF和MMP-9表达情况。结果显示,高级别组患者的rADC、ADC、rAD、FA、rFA均低于低级别组(P<0.05);高级别组患者的VEGF和MMP-9阳性表达均高于低级别组(P<0.05)。rADC、ADC、rAD、FA、rFA与VEGF和MMP-9表达均呈负相关(P<0.05);rADC、ADC、rAD、FA、rFA对脑胶质瘤分级诊断的AUC均具有一定诊断价值(P<0.05)。本研究结果提示DTI定量参数与脑胶质瘤VEGF和MMP-9表达具有相关性,且有助于脑胶质瘤的分级诊断。     

Optimal estimation of the diffusion coefficient from non-averaged and averaged noisy magnitude data

The magnitude operation changes the signal distribution in MRI images from Gaussian to Rician. This introduces a bias that must be taken into account when estimating the apparent diffusion coefficient. Several estimators are known in the literature. In the present paper, two novel schemes are proposed. Both are based on simple least squares fitting of the measured signal, either to the median (MD) or to the maximum probability (MP) value of the Probability Density Function (PDF). Fitting to the mean (MN) or a high signal-to-noise ratio approximation to the mean (HS) is also possible. Special attention is paid to the case of averaged magnitude images. The PDF, which cannot be expressed in closed form, is analyzed numerically. A scheme for performing maximum likelihood (ML) estimation from averaged magnitude images is proposed. The performance of several estimators is evaluated by Monte Carlo (MC) simulations. We focus on typical clinical situations, where the number of acquisitions is limited. For non-averaged data the optimal choice is found to be MP or HS, whereas uncorrected schemes and the power image (PI) method should be avoided. For averaged data MD and ML perform equally well, whereas uncorrected schemes and HS are inadequate. MD provides easier implementation and higher computational efficiency than ML. Unbiased estimation of the diffusion coefficient allows high resolution diffusion tensor imaging (DTI) and may therefore help solving the problem of crossing fibers encountered in white matter tractography.     

Stage-I fatigue crack studies in order to validate the dislocation-free zone model of fracture for bulk materials

Stage-I fatigue cracks are commonly described by the model of Bilby, Cottrell and Swinden (BCS model). However, since several experimental investigations have shown a dislocation-free zone (DFZ) in front of crack-tips, it is necessary to validate the new DFZ model and to examine the deviations to the BCS model. Therefore, the dislocation density distribution is derived from height profiles of slip lines in front of stage-I fatigue cracks in CMSX4® single crystals measured by contact-mode atomic force microscopy. This is possible, because the cracks are initiated at notches milled by focused ion beam technique directly on slip planes with a high Schmid factor. Consequently, the directions of the Burgers vectors are well known; it is possible to calculate the dislocation density distributions from the height profiles. The measured distributions are compared to the calculated distribution function of the DFZ model proposed by Chang et al. The additionally measured microscopic friction stress of the dislocations is then used to calculate the influence of grain boundaries on the dislocation density distribution in front of stage-I cracks. The calculation is done by the extended DFZ model of Shiue et al. and compared with the measured distribution function in polycrystalline specimens. Finally, the crack-tip sliding displacement as a measure for the crack propagation rate is compared for the DFZ model and the BCS model with the experimentally revealed values. The important result: the often used BCS model does not reflect the experimental measurements. On the contrary, the DFZ model reflects the measurements at stage-I cracks qualitatively and quantitatively.     

An explanation of the unusual strength of the hydrogen bond in small water clusters

We seek to explain why the hydrogen bond possesses unusual strength in small water clusters that account for many of the complex behaviors of water. We have investigated and visualized the donation of covalent character from covalent (sigma) to hydrogen bonds by calculating the eigenvector coupling properties of quantum theory of atoms in molecules (QTAIM), stress tensor σ ( r ), and Ehrenfest Force F ( r ) on the F ( r ) molecular graph. The next-generation three-dimensional (3-D) bond-path framework sets are presented, and only the F ( r ) bond-path framework sets reproduce the earlier finding on the coupling between covalent (sigma) and hydrogen bonds that possess a degree of covalent character. Exploration of the bond-path between the covalent (sigma) and hydrogen bond's critical points provides an explanation for the previously obtained coupling results. The directional character of the covalent (sigma) and hydrogen bonds' 3-D bond-path framework sets for the F ( r ) explains differences found in the earlier results from QTAIM and the stress tensor σ ( r ).     

含中心裂纹梯度纳晶金属的数值模拟

梯度纳晶金属由于其微观组织的梯度分布,力学属性也呈现梯度变化,这使得其表现出不同于传统均匀材料的断裂行为．利用材料力学参数的梯度分布来表征梯度纳晶金属中晶粒尺寸的梯度变化,并编写ABAQUS和MATLAB脚本程序建立分层有限元模型．通过数值模拟计算了含有初始中心裂纹的梯度纳晶金属在受远端均匀拉应力作用下的裂尖J积分,分别研究了屈服应力梯度、裂纹角度和裂纹长度对金属材料断裂韧性的影响,并与传统粗晶进行了对比．结果表明梯度纳米结构的存在导致梯度纳晶金属内部的中心裂纹两端表现出不同的断裂韧性,小晶粒一侧裂尖的抗裂韧性优于大晶粒一侧裂尖,且屈服应力梯度绝对值越大,两者差距越大．梯度纳晶金属的断裂韧性受中心裂纹角度和长度变化的影响与传统粗晶金属基本一致,同时在晶粒尺寸梯度的作用下梯度纳晶的裂尖J积分略低于粗晶,即整体上拥有更好的抗裂韧性．     

高韧性合金钢断裂韧性及疲劳裂纹扩展门槛值的联合试验方法

在柴油机曲轴、连杆等关键零部件的可靠性设计和失效评估中,断裂韧性及疲劳裂纹扩展门槛值分别是衡量材料抵抗裂纹失稳扩展和裂纹开始扩展的重要指标．但是,对于高韧性合金材料,难以通过常规试验所推荐的厚度确定平面应变断裂韧性,而门槛值的测定通常不但非常耗时,且难以直接应用于不同循环特性的实际结构．本文针对高韧性合金钢34CrNi3MoA,提出一种将断裂韧性和疲劳裂纹扩展门槛值试验合二为一的试验方法,即用同一个试件可以同时测定门槛值和断裂韧性．利用断裂韧性关于试件厚度的渐近特性,以几种较薄试件的试验,确定平面应变状态下的断裂韧性．试验结果还表明,裂纹扩展门槛值的试件厚度依存性可以忽略,并给出了任意循环特性（应力比）下的门槛值计算公式．     

Use of early acoustic emission to evaluate the structural condition and self-healing performance of textile reinforced cements

Textile reinforce cements (TRC) are innovative materials that are used for repair of existing structures or recently as stand-alone lightweight structural members. Fracture and thermal behavior of these materials are very complicated due to multiple failure modes. The undergoing processes cannot be described by the simple constitutive equation. In this perspective the contribution of monitoring techniques is crucial. Acoustic emission (AE) is used to check the behavior of TRC beams and plates in different states of structural health: intact, thermally pre-cracked and self-healed by polymer powder. This is the first time that the AE behaviors of intact, cracked and self-healed TRC laminates are compared in literature.