Elucidating structure and dynamics of crystalline α-zirconium phosphates intercalated with water and methanol by multinuclear solid-state MAS NMR: A comprehensive NMR approach

Solid-state NMR experiments on ²H, ³¹P, ¹³C, and ¹H nuclei, including ³¹P T₁, ¹H T₁, and ¹H T_1ρ measurements, as well as on the kinetics of proton-phosphorus cross-polarization have been performed to characterize the crystalline and amorphous α-zirconium phosphates, which were intercalated with D₂O and/or CD₃OD. The ¹³C{¹H} CP MAS NMR experiment performed for compound 1-CD ₃ OD (Zr (HPO₄)₂ ^. 0.2CD₃OD) with carbon cross-polarization via protons of phosphate groups has provided a prove that the methanol was intercalated into the interlayer spaces of this compound. The variable-temperature ²H solid-echo MAS NMR spectra of intercalated compounds demonstrated that the methanol molecules, in contrast to the mobile water, were immobile, keeping, however, free CD₃ rotations around the C₃-axis. It has been demonstrated that the intercalated species, D₂O and CD₃OD, do not affect the high-frequency motions of the phosphate groups. By utilizing local structural models that satisfy the constraints of the experimental data, it has been suggested that the immobile methanol molecules are located in the cavity between two neighboring layers of the zirconium phosphates. Thus, the present work illustrates the reliable criteria in a comprehensive NMR approach to structural and dynamic studies of such systems.     

Molecular dynamic study of dielectric polarization and ferroelectricity in a model polar polymer

Molecular dynamics simulations are used to explore the polarization response of a lamellar crystal consisting of folded chains of a highly simplified model polar polymer. The system is based on a united atom model of polyethylene with constrained bond lengths and bond angles, and it is endowed with artificial partial charges placed on the united atoms to give it a simple polar character. Simulations performed with various temperatures, electric field directions, and electric field application histories reveal a complicated sequence of reorientation processes, including pronounced ferroelectric behavior. The sequence includes a weak, temperature‐independent prompt response, and a slow‐rising delay regime with stretched exponential behavior and thermally‐activated reorientation parameters consistent with trans‐gauche (TG) barrier crossings in the amorphous phase. When the delay regime has progressed sufficiently, a primary large‐amplitude response due to organized rotation of large subsegments in the crystalline phase occurs in a rapid manner that requires relatively few TG barrier crossings. A final, extremely slow rise in residual polarization completes the sequence. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 740–759     

Relaxation Dynamics and Magnetic Anisotropy in a Low‐Symmetry DyIII Complex

The magnetic behaviour of a Dy(LH)₃ complex (LH^? is the anion of 2‐hydroxy‐N′‐[(E)‐(2‐hydroxy‐3‐methoxyphenyl)methylidene]benzhydrazide) was analysed in depth from both theoretical and experimental points of view. Cantilever torque magnetometry indicated that the complex has Ising‐type anisotropy, and provided two possible directions for the easy axis of anisotropy due to the presence of two magnetically non‐equivalent molecules in the crystal. Ab initio calculations confirmed the strong Ising‐type anisotropy and disentangled the two possible orientations. The computed results obtained by using ab initio calculations were then used to rationalise the composite dynamic behaviour observed for both pure Dy^III phase and Y^III diluted phase, which showed two different relaxation channels in zero and non‐zero static magnetic fields. In particular, we showed that the relaxation behaviour at the higher temperature range can be correctly reproduced by using a master matrix approach, which suggests that Orbach relaxation is occurring through a second excited doublet.     

X射线荧光光谱扩展基本参数法测定不锈钢中的多种成分

针对多种类不锈钢多元素成分解析问题,应用X射线荧光光谱分析软件UniQuant,采用扩展基本参数法对多元不锈钢、双相不锈钢进行光谱干扰校正和基体校正,重新设定和优化多元不锈钢基体元素的测试条件,计算背景因子、杂质因子、谱线灵敏度系数和光谱重叠系数,测定Si、Mn、S、P、Ni、Cr、Cu、Mo、V、Al、Ti、Nb、Co、Ta、Fe的相对标准偏差在0.04%~3.8%,Ca、Zr、W、As、Sb、Sn的相对标准偏差在5.4%~20.3%,未知样品检测值与认定值比对结果相当理想,Ni、Cr的平均偏差小于0.05%,可以用很少标准样品实现各类型不锈钢多元素成分准确检测,检测范围宽,适用性好。     

Generalized Bessel functions: Theory and their applications

This paper presents 2 new classes of the Bessel functions on a compact domain [0,T] as generalized‐tempered Bessel functions of the first‐ and second‐kind which are denoted by GTBFs‐1 and GTBFs‐2. Two special cases corresponding to the GTBFs‐1 and GTBFs‐2 are considered. We first prove that these functions are as the solutions of 2 linear differential operators and then show that these operators are self‐adjoint on suitable domains. Some interesting properties of these sets of functions such as orthogonality, completeness, fractional derivatives and integrals, recursive relations, asymptotic formulas, and so on are proved in detail. Finally, these functions are performed to approximate some functions and also to solve 3 practical differential equations of fractionalorders.     

一类新的(2n-1)点二重动态逼近细分

利用正弦函数构造了一类新的带有形状参数ω的(2n-1)点二重动态逼近细分格式.从理论上分析了随n值变化时这类细分格式的C~k连续性和支集长度;算法的一个特色是随着细分格式中参数ω的取值不同,相应生成的极限曲线的表现张力也有所不同,而且这一类算法所对应的静态算法涵盖了Chaikin,Hormann,Dyn,Daniel和Hassan的算法.文末附出大量数值实例,在给定相同的初始控制顶点,且极限曲线达到同一连续性的前提下和现有几种算法做了比较,数值实例表明这类算法生成的极限曲线更加饱满,表现力更强.     

基于改进的PSO-SVM的音频信号特征识别和分类

针对音频信号准确性分类的问题,提出一种基于改进的的粒子群优化算法(PSO)的支持向量机(SVM)音频信号分类的方法,简称IPSO-SVM.首先用Mel倒谱系数法对4种音频信号进行特征提取.其次在PSO中引入自适应变异因子,能够成功地跳出局部极小值点;然后对PSO中的惯性权重进行了改进,将惯性权重由常数变为指数型递减函数.随着迭代的进行,使权重逐渐减小,这样做有利于粒子进行局部寻优.最后用改进的PSO不断优化SVM中的惩罚因子c和核函数参数g来提高预测精度.实验结果表明,与传统的SVM、PSO-SVM、GA-SVM相比,我们提出的IPSO-SVM算法分类结果更精确.     

聚集数据线性模型广义聚集双参数估计的相对效率

对于聚集数据的线性模型,提出了广义聚集双参数估计的概念,给出了广义聚集双参数估计的两种相对效率,并得到了这两种相对效率的上界.     

基于Hilbert变换的LFM检测与估计

LFM(线性调频)信号是一类重要的非平稳信号,其完全被初始频率和调频斜率两个参量表征,而LFM信号的检测与估计问题是信号处理中最为重要的研究热点之一.由于调频信号在时频平面内有较好的聚集性,通常使用时频分析的方法对其进行检测和估计.线性正则变换是经典时频分布的广义形式,对LFM信号具有很好的能量聚集特性,在现有的线性正则域Hilbert变换的基础上,提出了一种不需要谱峰搜索而快速检测LFM信号和估计其参数的方法,并且通过仿真实例验证了所提出方法的优越性.