On the efficient evaluation of Fourier patterns for nanoparticles and clusters

Samples made of an isotropically oriented ensemble of atomic clusters or structures that are not large crystals (i.e. extended less than 10 periods in each direction) are at the frontier of today's material science and chemistry. Examples are nanoparticles, nanotubes, amorphous matter, polymers, and macromolecules in suspension. For such systems the computation of powder diffraction patterns (which may provide an efficient characterization) is to be performed the hard way, by summing contributions from each atom pair. This work deals with performing such computation in the most practical and efficient way. Three main points are developed: how to encode the enormous array of interatomic distances (which increase as the square or higher powers of the cluster diameter) to a much smaller array of equispaced values on a coarse grid (whose size increases linearly with the diameter); how to perform a fast computation of the diffraction pattern from this equispaced grid; how to optimize the grid step to obtain an arbitrarily small error on the computed diffraction pattern. Theory and examples are jointly developed and presented.     

Investigation in thorium phosphate by NMR II-phosphorus dipolar networks

With through space and through bond experiments in two-dimensional NMR we analyze the transformation from the thorium phosphate-hydrogen phosphate hydrate (TPHPH) to the β form of the thorium phosphate diphosphate (β-TPD) in relation with the phosphorus networks. These techniques are complementary: the through space coupling gives an insight on the dipolar phosphorus networks while the through bond coupling is particularly efficient in the detection of the P₂O₇ groups. With these experiments we show that in a first step, by heating the precursor TPHPH above 250 °C, it transforms into an form of TPD. This transformation is due to the complete condensation of hydrogen phosphate groups HPO₄ into P₂O₇ entities. By heating -TPD above 950 °C it transforms into its well-known β form. The form is characterized by a hygroscopic behavior: some water molecules are present near the P₂O₇ groups that makes non-equivalent their phosphorus nuclei. PO₄ dipolar networks are always present in the form. The main effect of these PO₄ and P₂O₇ units is to give the system a channel structure and the water enters in them.     

13C direct detected COCO-TOCSY: a tool for sequence specific assignment and structure determination in protonless NMR experiments

A novel experiment is proposed to provide inter-residue sequential correlations among carbonyl spins in (13)C detected, protonless NMR experiments. The COCO-TOCSY experiment connects, in proteins, two carbonyls separated from each other by three, four or even five bonds. The quantitative analysis provides structural information on backbone dihedral angles phi as well as on the side chain dihedral angles of Asx and Glx residues. This is the first dihedral angle constraint that can be obtained via a protonless approach. About 75% of backbone carbonyls in Calbindin D(9K), a 75 amino acid dicalcium protein, could be sequentially connected via a COCO-TOCSY spectrum. 49 [Formula: see text] values were measured and related to backbone phi angles. Structural information can be extended to the side chain orientation of aminoacids containing carbonyl groups. Additionally, long range homonuclear coupling constants, (4)J(CC) and (5)J(CC), could be measured. This constitutes an unprecedented case for proteins of medium and small size.     

Experimental and numerical studies on the discrete noise about the cross-flow fan with block-shifted impellers

The experimental and numerical studies have been carried out to investigate the blade passage frequency (BPF) noise of a cross-flow fan (CFF) with the block-shifted impeller. Firstly, the aeroacoustic and aerodynamic features about the five different block-shifted impellers have been obtained experimentally. Secondly, the dynamic pressure sensors were put in the noise generating surfaces to investigate the pressure fluctuations generated by the shifted blocks in the near-field through the cross-correlation analysis. Thirdly, the two-dimensional (2D) unsteady flow field has been simulated by commercial CFD software and the vortex flow patterns and the unsteady force of the blade have been analyzed to detect the noise source about the CFF. Finally, the noise properties about the CFF were predicted by a hybrid method through the Farassat’s equation and the surface pressure fluctuations were provided by the CFD simulations. A simplified theory model has also been built up at the same time. The comparisons are made between the results of hybrid method and the theory model to validate the correctness of the noise prediction methods. The accuracy of these results was also evaluated by the corresponding experimental ones. The results indicate that the impellers with different block-shifted angles are the same in aerodynamic performance but different in the BPF noise. The relations between the shifted angles and the BPF noise levels have been predicted and discussed for the noise reduction.     

铁磁/反铁磁双层膜系统中的交换偏置及矫顽场的温度特性

提出了一个讨论铁磁／反铁磁双层膜中的交换偏置及矫顽场温度特性的物理模型，该模型，假设铁磁层为具有单畴各向异性的单畴膜而反铁磁层由许多相互独立具有多晶各向异性的颗粒组成，其温度依赖性主要来源于系统态的热不稳定，包括反铁磁颗粒易轴取向的热涨落和相关磁学量的温度依赖性等。计算结果表明其交换偏置随温度的增加非线性地减少而其矫顽场在体阻截温度处达极大值，且其体阻截温度随反铁磁颗粒粒径的增加而增加。我们的计算结果和相关实验结果一致，通过本的讨论，我们建议通过铁磁膜耦合上大粒径硬反铁磁颗粒膜可获得高交换偏置、低矫顽场且近独立于温度的相关磁学器件。     

熔融侧面泵浦耦合器光纤夹角对耦合效率的影响

泵浦耦合器是高功率光纤激光器的关键无源光器件,其制作工艺是采用泵浦光纤和主光纤侧面熔融的方法,该方法可以保持主光纤中信号光的低插入损耗,但泵浦光纤和主光纤之间的夹角对耦合效率影响较大。为解决这一问题,根据熔融侧面泵浦耦合器的结构特点,建立了物理模型,推导出各光纤中光功率与夹角关系的方程组,进行了数值仿真和实验论证,结果是随着泵浦光纤和主光纤之间夹角的减小,耦合效率会逐渐增大,但存在临界值,NA值小的泵浦光纤耦合效率高且临界角大,NA为0.22的泵浦光纤,夹角小于9.7时耦合效率最大值为96.9%,NA为0.15的泵浦光纤,夹角小于11.5时耦合效率最大值为97.8%。     

基于准直光束的高精度滚转角测量方法研究

对于滚转角测量精度低并且难于测量的问题,提出了一种基于准直光束光斑位置变化的高精度滚转角测量方法。当被测物转动时,CCD上2光斑位置随之改变,2个光斑中心连线斜率亦改变。斜率变化由被测物俯仰、偏摆、滚转运动引起。在测量系统中基于自准直原理测量偏摆角和俯仰角,运用相关的算法,消除由偏摆和俯仰运动引起的滚转角误差,从而实现滚转角的精确测量。同时运用Zemax建立系统仿真模型,进行了滚转角的仿真实验测量。将仿真实验结果输入到滚转角解算模型中解算,结果表明:在0～1 800范围内滚转角的解算值与Zemax的设定值完全一致,由此验证了测量方法的可行性及正确性。     

谐波平衡法在动导数快速预测中的应用研究

谐波平衡法以傅里叶级数展开为基础,将周期性非定常流场的非定常求解过程转化为几个定常流场的耦合求解过程,并通过重建得到整个流场的非定常过程. 建立了基于谐波平衡法的动导数快速预测方法,数值模拟了超声速带翼导弹俯仰的动态流场,并通过积分法获取了俯仰动导数,与实验结果吻合很好;且在同等计算精度下,谐波平衡法的计算效率是双时间步方法的13 倍. 应用谐波平衡法研究了较大范围内减缩频率对俯仰动导数的影响规律. 研究发现,对于本外形,当减缩频率降低到一定值后,俯仰动导数的值迅速变化,甚至发生变号;对此现象产生的原因进行了深入分析,并通过对导弹自激俯仰运动的数值模拟验证了该结果. 此外,针对大攻角条件下动态流场非线性强的特点,开展了谐波平衡法在大攻角下的适用性研究. 结果表明,谐波平衡法在大攻角下也能取得很好的计算结果.      

能见度仪探测光束平行度检测方法

为实现能见度计算中消光系数的正确测量,论述了光源平行度在能见度测量中的重要作用,设计了探测光束发散角检测方法与测量装置。该装置包括定焦成像系统和移动光源的直线系统,利用成像关系与空间几何关系推导了发散角表达式。以紫外LED作为实验光源,设计完成了测量系统成像装置与控制软件,计算得到水平方向与垂直方向发散角,利用所得发散角分析探测光束。实验结果表明,紫外LED光源的光束发散角水平与垂直方向分别为7.8和6.9,经比较得到未加入平行度的能见度与加入后的比值为0.51。该方法测得的能见度值更接近于实际值。