固体核磁共振Multiple-CP定量技术的参数优化与应用研究

固体核磁共振Multiple-CP定量技术可实现对不同体系、 不同定量信息的检测. 然而, Multiple-CP对样品属性的宽容度较低, 其中有关样品属性的核磁共振参数包括氢的自旋晶格弛豫时间(T_1,H)、 交叉弛豫时 间(T_CH)和自旋锁定场下氢的自旋晶格弛豫时间(T_{\mathrm{1}\rho }^{\text{?}\mathrm{H}})等. 因而需要系统地掌握Multiple-CP各种实验参数与样品上述特性参数之间的关系, 从而确定Multiple-CP技术可适用的体系范围以及最优的实验参数范围. 基于此, 首先以L-丙氨酸为模型样品, 探讨在Multiple-CP实验中弛豫恢复时间(t_d)、 交叉极化接触时间(t_p)和交叉极化次数(n) 3种实验参数对分子中基团比例测量结果的影响规律. 并以L-缬氨酸、 L-丙氨酸/L-缬氨酸的混合物为模型样品, 探讨样品特性参数的差异性对Multiple-CP实验参数范围的影响. 实验结果表明, t_p受T_CH和\text{?}{T}_{\mathrm{1}\rho }^{\text{?}\mathrm{H}}的影响较大. 对于纯净物或均相体系, T_CH是影响t_p参数设置的关键. 依据实验数据发现, 当样品中各基团T_CH差异度小于8%时, 实验对t_p的宽容度较高; 对于混合物体系, 需同时考虑混合物中组分\text{?}{T}_{\mathrm{1}\rho }^{\text{?}\mathrm{H}\text{?}}差异度的影响. 当组分\text{?}{T}_{\mathrm{1}\rho }^{\text{?}\mathrm{H}\text{?}}差异度为32%、 各基团T_CH差异度为21%时, Multiple-CP对t_p的宽容度高, 可在较宽的参数范围内实现定量检测. 而当T_CH差异度较大时, 获取定量结果时t_p的参数范围较小, 实验条件较苛刻. Multiple-CP定量方法更适用于T_CH和\text{?}{T}_{\mathrm{1}\rho }^{\text{?}\mathrm{H}\text{?}}差异度较小的样品体系的定量研究. 通过研究样品T_CH和\text{?}{T}_{\mathrm{1}\rho }^{\text{?}\mathrm{H}\text{?}}对实验参数的影响, 总结了Multiple-CP方法所适用的样品体系特征, 为使用Multiple-CP进行定量检测提供可参考的参数设置方案.     

A higher-order hybrid spline difference method on adaptive mesh for solving singularly perturbed parabolic reaction–diffusion problems with robin-boundary conditions

We propose a hybrid numerical scheme to discretize a class of singularly perturbed parabolic reaction–diffusion problems with robin-boundary conditions on an equidistributed grid. The hybrid difference scheme is developed by using a modified backward difference scheme in time, a combination of the cubic spline and exponential spline difference scheme in space. The proposed scheme uses a cubic spline difference scheme for the discretization of robin-boundary conditions. For the time discretization of the problem, we use the standard uniform mesh while a layer adapted equidistributed grid is generated for the spatial discretization. By equidistributing a curvature-based monitor function, the spatial adaptive grid is able to capture the presence of parabolic boundary layers without using any prior information about the solution. Parameter uniform error estimates are derived to illustrate an optimal convergence of first-order in time and second-order in space for the proposed discretization. The accuracy of the proposed scheme is confirmed by the numerical experiments that underpin the theoretical analysis.     

激光诱导击穿光谱在核分析实验教学中的应用

为了适应核物理与核分析实验教学的需要,本文将激光诱导激光光谱测量以创新实验的形式引入到核工程类专业实验中.通过将纳秒激光脉冲与不同靶材作用,测量样品中各类元素的LIBS谱线,结合理论分析提取激光等离子体的电子温度和等离子体密度.假设单一元素谱线获得的等离子体密度为混合样品等离子体密度,计算得到未知重元素Fe的原子谱线展宽参数.     

A unified scale for the Auger parameter: Methodology and benefits

The Auger parameter (AP) is a value extracted from the X-ray photoelectron spectrum (XPS) by addition of the binding energy of a photoelectron, for a given element in the spectrum, to the kinetic energy of the Auger electron emitted as the resulting hole in the electronic structure is filled by an electron from one of the outer orbitals. The value of the AP is sensitive to the polarization of electrons in the orbitals of neighbouring ions towards the photo-ionized atom and is thus related to other opto-electronic properties of the material. A correlation had been shown between the refractive index and the AP of aluminosilicates and thus the ability to compare, on a single chart, the AP's of the Al and Si ions gave important structural information. This comparison was made possible by normalising the individual APs to a common zero-point. In this contribution, the methodology employed is extended to a wider range of elements. The resulting ability, to compare and contrast the normalised AP, thus generated, greatly enhances the information available from XPS and thus relates it directly to the polarizability of the material's structure.     

基于虚拟响应信号的结构参数时域辨识研究

在充分考虑线性动力系统的时域响应特性以及小波包分析的频率空间剖分特性的基础上,提出了一种基于虚拟响应信息提取的信号去噪新方法.虚拟响应虽然没有在结构动力检测过程中真实发生,但却是在某种激励下可以实现的一个响应,因此,根据虚拟响应信息同样可以进行结构系统的动力识别.数值研究表明,对于地脉动响应这种有效信号频带与噪声频带相互覆盖的低信噪比信号而言,小波阈值去噪法已无能为力,而基于虚拟响应信息提取的信号去噪方法则有较好的去噪效果.     

T300/648迭层板接头挤压疲劳损伤参数的选择与测定

本文对碳纤维增强复合材料迭层板(C.F.R.P)接头在不同环境条件下的挤压疲劳损伤扩展进行了实验研究.并根据“剩余强度,剩余刚度”理论和“疲劳模量”概念,讨论了接头的刚度下降和强度变化.由此提出了“损伤参数”D的定义和测量方法;并对损伤试件,进行了X射线检测分析,验证了累积损伤的扩展.     

对胡海昌的小参数法的补充

专著提出了计算特征向量摄动的一种非模态展开法，本文对这一方法中参数μ或者矩阵μ如何选取的问题进行了研究，分析了μ的数学本质，并指出对于重特征值问题，μ只要是一个适当选定的标量常数既可，无需是个矩阵。     

圆平板挤压膜实验及其参数识别

完成了简谐激励下水中平行圆板的挤压膜振动实验．用最小二乘法识别出非线性粘性挤压膜力模型中的４个系数．不同挤压膜厚、不同频率和不同振幅情况的数值模拟结果与实验值吻合较好．研究结果表明，所用模型可较好地描述粘性挤压膜运动，识别出的系数在一定范围内给出良好精度的数值模拟．     

GPS误差模型参数估计的Hopfield神经网络方法

本文首先建立了ＧＰＳ误差模型。然后，利用Ｈｏｐｆｉｅｌｄ神经网络（ＨＮＮ）方法对误差模型参数进行了估计，并给出了其硬件实现方法。将估计结果与传统的最小二乘（ＬＳ）估计进行比较，证明了神经网络方法的有效性。     

Molecular dynamical study of the energy relaxation processes after heating the vibrational degree of freedom in a diatomic molecular crystal

Energy relaxation processes initiated by sudden heating of the vibrational degree of freedom were studied with molecular dynamical method. A unit cell of bee structure containing 128 diatomic molecules with periodic boundary conditions was considered. Compound Morse potential was assumed as the atom-atom interactions. It was found that the logarithra of the equilibration time depends linearly upon a factorf ₂₁ which is proportional to the frequency ratio of the intra- and inter-molecular vibrations. The project is supported by the National Natural Science Foundation of China.