基于扩展单粒子模型的锂离子电池参数识别策略

为了精确识别电动汽车锂离子动力电池的关键状态参数,基于多孔电极理论和浓度理论,建立了一种考虑液相动力学行为的锂离子电池扩展单粒子模型.相较于传统单粒子模型,该模型增加了对负电极表面固体电解质界面膜参数的描述,并考虑了温度和液相浓度变化对锂离子电池关键参数的耦合影响.基于所建立的扩展单粒子模型,提出一种简化的参数灵敏度分析方法和有效的锂电池参数识别策略,用以确定特定工况下的高灵敏度待识别参数,进而利用遗传算法实现参数的优化求解.最后,通过对比分析本文模型和传统单粒子模型的仿真输出电压和相同工况下电池的实验输出电压验证了提出模型和参数识别方法的有效性和可行性,为电池管理系统的健康状态估计提供了理论基础.     

锂离子动力电池高倍率充放电过程中弛豫行为的仿真

基于电化学热耦合模型研究了动力锂离子电池高倍率充放电过程中的弛豫行为, 分析对比了不同充放电机制对电池弛豫行为的影响. 研究发现: 充放电过程中, 欧姆极化是造成电压骤变的主要原因; 而恒流-恒压的充电模式能够缓慢消除欧姆极化, 避免电池电压的骤变; 利用恒流恒压对电池进行充电能够充进更多的电量, 有利于电池性能的完全发挥; 固相锂离子浓度的弛豫时间比液相锂离子浓度的弛豫时间长, 并且在放电后期, 固相扩散的特征时间与液相扩散特征时间的比值不断增大, 固相扩散造成的极化在整个放电过程不可忽略.     

Rapid high-resolution four-dimensional NMR spectroscopy using the filter diagonalization method and its advantages for detailed structural elucidation of oligosaccharides

Four-dimensional nuclear magnetic resonance spectroscopy with high resolution of signals in the indirect dimensions is reported as an implementation of the filter diagonalization method (FDM). Using an oligosaccharide derivatized with 13C-labeled acetyl isotags, a four-dimensional constant-time pulse sequence was tailored for conjoint use with the FDM. Results demonstrate that high resolution in all dimensions can be achieved using a relatively short experimental time period (19 h), even though the spectrum is highly congested in the direct and all three indirect dimensions. The combined use of isotags, constant-time pulse sequences, and FDM permits rapid isolation of sugar ring proton spin systems in multiple dimensions and enables all endocyclic J-couplings to be simply measured, the key goal to assigning sugar stereochemistry and anomeric configuration. A general method for rapid, unambiguous elucidation of spin systems in oligosaccharides has been a long-sought goal of carbohydrate NMR, and isotags combined with the FDM now enable this to be easily performed. Additional general advantages of the FDM program for generating high-resolution 2D slices in any dimension from a 4D spectrum are emphasized.     

Method of calculating local dispersion in arbitrary photonic crystal waveguides

We introduce a novel method to calculate the local dispersion relation in photonic crystal waveguides, based on the finite-difference time-domain simulation and filter diagonalization method (FDM). In comparison with the spatial Fourier transform method (SFT), the highly local dispersion calculations based on FDM are considerably superior and pronounced. For the first time to our knowledge, the presented numerical technique allows comparing the dispersion in straight and bent waveguides.     

基于大规模并行计算的三维多群中子扩散方程有限差分方法

三维多群中子扩散方程的精确、高效求解是核动力堆芯设计及燃料管理的基础。应用有限差分方法求解该方程具有简便、精确、成熟的优点;然而,该方法的计算量和存储量均较大,极大地限制了它的计算规模和应用范围。本文基于大规模并行计算,研究三维多群中子扩散方程有限差分方法:采用中心有限差分格式离散中子扩散方程;基于MPI并行编程模型,采用空间区域分解的方式实现大规模并行计算;采用多群多区域耦合PGMRES算法进行并行加速。在集群服务器上开发了ParaFiDi程序,并采用IAEA3D,PHWR等多个基准题对该程序进行验证。数值结果表明,ParaFiDi程序具有较高的计算精度和计算效率。     

Progress on the two-dimensional filter diagonalization method. An efficient doubling scheme for two-dimensional constant-time NMR

An efficient way to treat two-dimensional (2D) constant-time (CT) NMR data using the filter diagonalization method (FDM) is presented. In this scheme a pair of N- and P-type data sets from a 2D CT NMR experiment are processed jointly by FDM as a single data set, twice as large, in which the signal effectively evolves in time for twice as long. This scheme is related to "mirror-image" linear prediction, but with the distinction that the data are directly used, without any preprocessing such as Fourier transformation along one dimension, or point-by-point reflection. As the signal has nearly perfect Lorentzian line shape in the CT dimension, it can be efficiently handled by the FDM approach. Applied to model and experimental signals, the scheme shows significant resolution improvement, and appears to tolerate noise reasonably well. Other complex aspects of multidimensional FDM are discussed and illustrated.     

基于节块展开法的Jacobian-Free Newton Krylov联立求解物理-热工耦合问题

目前反应堆物理热工耦合程序通常采用固定点迭代思路, 这可能导致部分工况收敛速度慢, 甚至出现不收敛的现象, 严重影响了计算效率. 基于此, 本文将高效的粗网节块展开法(NEM)与Jacobian-Free Newton-Krylov (JFNK)方法结合, 成功地开发出了一套新方法NEM_JFNK, 实现了联立求解物理热工耦合问题. 首先将NEM推广到热工问题的求解, 之后使用NEM来离散物理-热工耦合问题的所有控制方程, 使得所有变量都能在粗网格下进行离散, 从而大大减小求解问题的规模; 其次将NEM离散后的方程经过某些特殊的处理, 成功地嵌入JFNK的计算框架, 最终开发出了基于线性预处理的NEM_JFNK, 即LP_NEM_JFNK. 此外, 为了充分利用原有的迭代程序, 避免JFNK残差方程的重新建立, 本文还开发了无需重构残差方程的NEM_JFNK, 即NRC_NEM_JFNK, 并实现“黑箱”耦合. 文中以一维中子-热工模型为例, 给出LP_NEM_JFNK和NRC_NEM_JFNK数学模型, 并对计算结果进行分析. 结果表明:新方法无论是收敛速度还是计算效率都具有明显优势.     

Finite difference micromagnetic simulation with self-consistent currents and smooth surfaces

A micromagnetic algorithm has been developed using the finite-difference method (FDM). Elliptic field equations are solved on the mesh using the efficient dynamic alternating direction implicit method. Smooth surfaces have been included in the FDM formulation so structures of irregular shape can be modeled. The current distribution and temperature of devices are also calculated.     

多层多孔锂离子电池结构的导波频散特征及其应用EI北大核心CSCD

采用状态矩阵与勒让德级数联合法,同步联立Biot理论,构建多层多孔锂离子电池声传播特性理论模型,以厚1.9 mm软包钴酸锂电池为例,数值分析了荷电状态(State of Charge,SOC)对多模态频散曲线的影响规律。同时,建立了电池中的声传播特性频域仿真模型,提取频域仿真中的超声导波频散曲线。此外,以体积小、柔性强的压电纤维复合材料(Macro Fiber Composite,MFC)为基础,实验探究了不同SOC对锂离子电池中声学行为的影响。采用互相关分析获取电池放电过程中声波渡越时间的偏移规律,建立了1.9 mm软包钴酸锂电池的声学波动行为与电池SOC间的映射关系。     

Shape design sensitivity analysis for the radiated noise from the thin-body

Many industrial applications generally use thin-body structures in their design. To calculate the radiated noise from vibrated structure including thin bodies, the conventional boundary element method (BEM) using the Helmholtz integral equation is not an effective resolution. Thus, many researchers have studied to resolve the thin-body problem in various physical fields. No major study in the design sensitivity analysis (DSA) fields for thin-body acoustics, however, has been reported.A continuum-based shape DSA method is presented for the radiated noise from the thin-body. The normal derivative integral equation is employed as an analysis formulation. And, for the acoustic shape design sensitivity formulation, the equation is differentiated directly by using material derivative concept. To solve the normal derivative integral equation, the normal velocities on the surface should be calculated. In the acoustic shape sensitivity formulation, not only the normal velocities on the surface are required but also derivative coefficients of the normal velocities (structural shape design sensitivity) are also required as the input. Hence, the shape design sensitivity of structural velocities on the surface, with respect to the shape change, should be calculated. In this research, the structural shape design sensitivities are also obtained by using a continuum approach. And both a modified interpolation function and the Cauchy principle value are used to regularize the singularities generated from the acoustic shape design sensitivity formulation.A simple annular disk is considered as a numerical example to validate the accuracy and efficiency of the shape design sensitivity equations derived in this research. The commercial BEM code, SYSNOISE, is utilized to confirm the results of the developed in-house code based on a normal derivative integral equation. To validate the calculated design sensitivity results, central finite difference method (FDM) is employed. The error between FDM and the analytical result are less than 3%. This comparison demonstrates that the proposed design sensitivities of the radiated pressure are very accurate.     

The single basis filter diagonalization method: a rapid multidimensional data processing scheme

A new way to apply the filter diagonalization method (FDM) that results in a large increase in the speed of calculation of multidimensional NMR spectra is presented. The speed increase is accompanied by slight differences in spectral lineshapes, although frequency estimates remain essentially identical. For contoured spectra, the method does not result in appreciable differences from the full FDM calculation. Optimal parameter sets for an FDM calculation can be estimated far more rapidly, which makes the FDM more straightforward to employ in practice. The performance of the method versus the full FDM was investigated for both model and experimental signals. The effect of noise on the method was also studied.     

Rapid 3D NMR using the filter diagonalization method: application to oligosaccharides derivatized with 13C-labeled acetyl groups

Rapid 3D NMR spectroscopy of oligosaccharides having isotopically labeled acetyl "isotags" was made possible with high resolution in the indirect dimensions using the filter diagonalization method (FDM). A pulse sequence was designed for the optimal correlation of acetyl methyl protons, methyl carbons, and carbonyl carbons. The multi-dimensional nature of the FDM, coupled with the advantages of constant-time evolution periods, resulted in marked improvements over Fourier transform (FT) and mirror-image linear prediction (MI-LP) processing methods. The three methods were directly compared using identical data sets. A highly resolved 3D spectrum was achieved with the FDM using a very short experimental time (28 min).     

双相多孔锂离子电池液/固界面的声反射与声透射

采用传递矩阵法,同步联立改进的Biot理论,对含液固界面的双相多孔锂离子电池的超声反射与透射系数进行理论求解。考虑锂离子的摇摆特性对电极力学性能的影响,计算了对应状态下液/固界面的双相多孔锂离子电池声反射及透射系数的角度谱与频率谱。同时,构建了不同荷电状态时含单元锂离子电池的频域仿真模型,以萃取对应的超声反射及透射角度谱及频率谱,并与理论计算结果对比吻合良好。随后,以多单元锂离子电池为例,在不同的荷电状态下,分析了反射与透射系数随斜入射角度、入射波频率的变化关系,并分别指出了其角度谱及频率谱特征点随荷电状态的变化特征,为锂离子电池运行状态的超声无损测量提供了理论基础。     

基于局部加密纯无网格法非线性Cahn-Hilliard方程的模拟

为数值求解描述不同物质间相位分离现象的高阶非线性Cahn-Hilliard(C-H)方程,发展了一种基于局部加密纯无网格有限点集法(local refinement finite pointset method,LR-FPM).其构造过程为:1)将C-H方程中四阶导数降阶为两个二阶导数,连续应用基于Taylor展开和加权最小二乘法的FPM离散空间导数;2)对区域进行局部加密和采用五次样条核函数以提高数值精度;3)局部线性方程组求解中准确施加含高阶导数Neumann边值条件.随后,运用LR-FPM求解有解析解的一维/二维C-H方程,分析粒子均匀分布/非均匀分布以及局部粒子加密情况的误差和收敛阶,展示了LR-FPM较网格类算法在非均匀布点情况下的优点.最后,采用LR-FPM对无解析解的一维/二维C-H方程进行了数值预测,并与有限差分结果相比较.数值结果表明,LR-FPM方法具有较高的数值精度和收敛阶,比有限差分法更易数值实现,能够准确展现不同类型材料间相位分离非线性扩散现象随时间的演化过程.     

A Comparative Study of Finite Element and Finite Difference Methods for Two-Dimensional Space-Fractional Advection-Dispersion Equation

The paper makes a comparative study of the finite element method (FEM) and the finite difference method (FDM) for two-dimensional fractional advection-dispersion equation (FADE) which has recently been considered a promising tool in modeling non-Fickian solute transport in groundwater. Due to the non-local property of integro-differential operator of the space-fractional derivative, numerical solution of FADE is very challenging and little has been reported in literature, especially for high-dimensional case. In order to effectively apply the FEM and the FDM to the FADE on a rectangular domain, a backward-distance algorithm is presented to extend the triangular elements to generic polygon elements in the finite element analysis, and a variable-step vector Grünwald formula is proposed to improve the solution accuracy of the conventional finite difference scheme. Numerical investigation shows that the FEM compares favorably with the FDM in terms of accuracy and convergence rate whereas the latter enjoys less computational effort.     

Quasi-TEM Analysis of a Shielded Microstrip Line of Elliptic Cross-Section with Finite Metallization Thickness Penetrating into the Substrate by the Finite Difference Method

A shielded microstripline (MSL) of elliptic cross-section with finite metallization thickness penetrating into the substrate is presented. The quasi-static characteristics of this kind of MSL are studied with finit difference method (FDM). The effect of metal cross-section shape and metal penetrating depth is also studied.     

波导型钯(Pd)膜氢传感器数值模拟及优化

基于离子交换波导的集成型器件是氢敏传感器中很有发展潜力的一种. 传感区域由离子交换波导及其表面的金属钯膜组成, 通过有限差分法（FDM）计算了这种波导结构中的导模及表面等离子模的模场分布, 分析了其传播特性与钯膜光学常数的关系, 并结合束传播方法（BPM）对钯膜的厚度进行了优化, 使其具有最高的灵敏度.     

相对误差最小二乘法的TDLAS气体浓度标定曲线拟合

可调谐半导体激光光谱技术（TDLAS）是光谱检测技术的一个分支,具有高灵敏度、高分辨率、实时监测、便携性好、小型化等优点,在工业环保、医疗检测、气象监测等领域得到了广泛应用。TDLAS气体传感器的测量精度与标定曲线密切相关,标定时,常用最小二乘法对标定曲线进行多项式拟合,但最小二乘法是以绝对误差的最小平方和作为评价标准,无法对相对误差进行约束,在低浓度量程下TDLAS气体传感器的标定曲线相对误差偏大,限制了标定量程。推导了光强透射率对数与气体浓度关系式作为目标函数,提出了基于相对误差意义下的最小二乘法,迭代方法采用高斯-牛顿迭代法（Gauss-Newton iteration method）,实验以雅士林DHS-100恒温恒湿箱来产生大量程范围的水汽标定浓度,Vaisala HMT337在线湿度检测仪的测量值作为标定浓度,自主研发的TDLAS湿度传感器选择波数为7 306.752 1 cm-1的水汽吸收峰,气室的光路长为50 mm,对1%~50%VOL的水汽浓度进行了拟合标定,对比了最小二乘法与相对误差最小二乘法的标定拟合结果。实验结果表明：采用最小二乘法拟合时,在低浓度量程下会出现较大的相对误差,高浓度量程下相对误差逐渐减小,无法保证整个大量程下测量精度要求;采用相对误差最小二乘法拟合时,在整个大量程范围下的相对误差波动比较小,相对误差分布曲线比较平稳,最大相对误差和相对误差标准差都远小于最小二乘法的拟合结果;以Ratio-C关系式作为目标函数,采用相对误差最小二乘法进行拟合标定时,最大相对误差为0.049 4,相对误差标准差为0.023 7,远优于最小二乘法的拟合结果,符合TDLAS传感器测量精度要求,验证了相对误差最小二乘法的标定算法可靠性,提高了TDLAS气体传感器的测量精度。     

Influence of modulation formats on FWM noises in FDM optical fiber transmission systems

In long-haul frequency-division-multiplexing (FDM) lightwave transmission systems, transmission characteristics are degraded by four-wave mixing (FWM) in optical fibers. To overcome this problem in equally-spaced (ES) allocations, modified repeated unequally-spaced (RUS) allocations such as equally-spaced RUS (ERUS) and unequally-spaced RUS (URUS) allocations have been already examined.In this paper, we focus on the fact that FWM noises are closely related to modulation formats and frequency allocations. To reduce FWM noises in FDM optical fiber transmission systems, FWM noises are analyzed for ES, RUS, ERUS, and URUS with modulation formats such as non-return-to-zero (NRZ), random return-to-zero (RZ), differential phase-shift keying (DPSK), and bit-phase arranged RZ (BARZ). It is found that FWM noises are lowest in URUS with BARZ.     

On Solving Three-Dimensional Electrostatic Field Distribution by Multigrid Method

A highly efficient numerical algorithm using the multigrid method (MGM) is introduced to solve a three-dimensional (3-D)field distribution. Taking advantage of the restriction and prolongation in MGM computation, a more accurate field distribution can be acquired rapidly. According to the MGM algorithm, a 3-D program is accomplished, which can solve the field distributions in electron optical systems for various electrostatic lenses. The 3-D field distribution in an electrostatic concentric spherical model is tested with the MGM algorithm and with an algorithm based on the finite difference method (FDM). Comparing these two results in terms of computational efficiency and computational accuracy, it appears that MGM is superior to FDM, which is now used the most in field computations. This paper shows that the 3-D field computation using MGM greatly improves the computational efficiency of field distributions in electron optical systems and shortens the computational time.