广义Birkhoff系统的Birkhoff对称性与守恒量

研究广义Birkhoff系统的Birkhoff对称性问题,并给出此情形下相应的守恒量.将力学系统的等效Lagrange函数的一个定理推广到广义Birkhoff系统,证明了在一定条件下与两组动力学函数B,R_μ,Λ_μ和B,R_μ,Λ_μ分别给出的广义Birkhoff方程相关联的矩阵Λ 关键词： 广义Birkhoff系统 Birkhoff对称性 守恒量 矩阵迹     

卷积差方法在过渡金属离子EPR谱中的应用

用卷积差方法提高EPR谱的分辨率,可以从多种过渡金属离子的迭加谱中直接测量出不同离子的波谱参数a_R、a_⊥、g_R和g_⊥,该方法还可提高各向异性g因子的测量精度.     

弹体尾部轴对称干扰流场数值模拟

绕弹体的超声速气流与发动机喷流相互作用,在尾部形成复杂的干扰流场。本文用有限差分法求解全N-S方程,对这一复杂流场进行了数值模拟,得到了实验观察到的各种流场结构及其随喷口压力比的变化规律。外流M_∞=1.94,R_e∞=2.2×10⁵,喷流M_j=3.0,喷口压力比p_j/p_∞分别为1.03,0.527,0.15三种。差分算法为一种改进的Beam-Warming格式。计算底部压力和激波在喷流中心的反射位置与实验数据进行了比较,吻合较好。     

两种构造Birkhoff表示的新方法

给出两种构造一阶系统Birkhoff表示的新方法,可以从微分方程直接计算得到Birkhoff函数B和Birkhoff函数组R_μ. 举例说明所得结果的应用. 关键词： 分析力学 Birkhoff方程 Birkhoff表示 一阶微分方程     

N2O异构体结构与解析势能函数

在B3P86/cc-PVTZ水平上,对N₂O异构体进行优化计算,得出N₂O基态的单重态能量最低,其稳定构型为C_∞v构型,平衡核间距R₁=0.1121nm,R₂=0.1177nm,α＝180°,能量为-185.1188a.u.同时计算出基态的简正振动频率ω₁(Π)=601.5010 cm^{关键词： 异构体 多体项展式理论 解析势能函数}     

BeH2(X1Σ+g)与H2S(X1A1)分子的结构与解析势能函数

运用单双取代二次组态相关(QCISD)方法,在6-311++G(3df,3pd)基组水平上,对BeH₂和H₂S分子的结构进行了优化计算,得到基态BeH₂分子的稳定结构为D_∞h构型,电子态为X¹Σ⁺_g,平衡核间距R_BeH=0.13268nm,R_{关键词： 2}')" href="#">BeH₂ 2S')" href="#">H₂S Murrell-Sorbie函数 多体项展式理论 解析势能函数     

AlO2和Al2O分子的结构与解析势能函数

运用密度泛函理论的B3LYP方法在6-311++G^**水平上,对AlO₂,Al₂O分子的结构进行了优化计算,得到AlO₂,Al₂O分子的稳定结构都为D_∞h构型.　AlO₂电子态为X²Π_u,平衡核间距R_Al-O关键词： 2')" href="#">AlO₂ 2O')" href="#">Al₂O Murrell-Sorbie函数 多体项展式理论     

Cu1-xHxZr2(PO4)3中Cu2+的EPR谱和局域结构研究

本文采用Cu²⁺斜方对称电子顺磁共振（EPR）参量的高阶微扰公式计算了晶体Cu_1-xH_xZr₂（PO₄）₃中Cu²⁺的EPR参量（g因子和超精细结构常数A因子）．计算结果表明,晶体Cu_1-xH_xZr₂（PO₄）₃中[CuO₆]^10-基团的Cu-O键长分别为R_||≈0.241 nm,R_⊥≈0.215 nm,平面键角τ≈80.1°;由于对称性降低,中心金属离子基态²A_1g（θ）和²A_1g（ε）有一定程度混合,混合系数α≈0.995．所得EPR谱图的理论计算值与实验数据符合得很好．     

一种混合优化差分格式

优化差分格式一般用于计算气动声学和小尺度的湍流数值模拟,这类格式为了获取更好的短波分辨率通常牺牲了部分收敛精度.文章尝试结合最高阶精度格式与优化格式的特点,构造混合优化格式,提高优化格式的收敛精度以及谱分辨率.混合优化格式由模板上的最高阶精度格式与优化格式加权组合得到,权系数由当前模板上的值确定,这使得该格式为非线性格式.对于单色波问题,通过优化权的设计可大幅度减小相位误差.但是加权混合过程使得计算时间有所增加.数值计算证明了该格式的特点.      

非化学计量配比La0.67Sr0.33-x□xMnO3的结构和输运性质的研究

利用固相反应法制备了非化学计量配比的类钙钛矿锰氧化物La_0.67Sr_0.33-x□_xMnO₃(0<x≤0.33),研究了A位空位对材料的晶体结构和输运性质的影响.对粉末X射线衍射谱的Rietveld全谱拟合表明样品均为单相,在x=0到x=0.33空位浓度范围内晶体对称性没有发生变化,均具有三方对称性,空间群为R3c< 关键词： 非化学计量配比锰氧化物 Rietveld全谱拟合 结构分析 输运性质     

An optimized spectral difference scheme for CAA problems

In the implementation of spectral difference (SD) method, the conserved variables at the flux points are calculated from the solution points using extrapolation or interpolation schemes. The errors incurred in using extrapolation and interpolation would result in instability. On the other hand, the difference between the left and right conserved variables at the edge interface will introduce dissipation to the SD method when applying a Riemann solver to compute the flux at the element interface. In this paper, an optimization of the extrapolation and interpolation schemes for the fourth order SD method on quadrilateral element is carried out in the wavenumber space through minimizing their dispersion error over a selected band of wavenumbers. The optimized coefficients of the extrapolation and interpolation are presented. And the dispersion error of the original and optimized schemes is plotted and compared. An improvement of the dispersion error over the resolvable wavenumber range of SD method is obtained. The stability of the optimized fourth order SD scheme is analyzed. It is found that the stability of the 4th order scheme with Chebyshev–Gauss–Lobatto flux points, which is originally weakly unstable, has been improved through the optimization. The weak instability is eliminated completely if an additional second order filter is applied on selected flux points. One and two dimensional linear wave propagation analyses are carried out for the optimized scheme. It is found that in the resolvable wavenumber range the new SD scheme is less dispersive and less dissipative than the original scheme, and the new scheme is less anisotropic for 2D wave propagation. The optimized SD solver is validated with four computational aeroacoustics (CAA) workshop benchmark problems. The numerical results with optimized schemes agree much better with the analytical data than those with the original schemes.     

保持对称性的新积分梯度格式

针对柱坐标系下拉氏流体力学的动量方程,提出一种积分梯度格式IGTSP(Integral Gradient Total Symmetry-Preserving),它具备现有积分梯度格式IGA(Integral Gradient Average)和IGT(Integral Gradient Total)的优点,不仅克服了IGT格式不能保持柱坐标系下的一维球对称性的缺点,而且系统的总动量守恒误差为O(h),比IGA格式更好地保持系统的总动量守恒.数值试验进一步显示了该格式理论分析的优点.     

二维扩散方程的局部二阶线性保极值节点计算方法及应用

对一般四边形网格设计一种优化的节点控制体, 并构造了一种扩散方程的保极值二阶收敛的局部线性节点计算格式(优化控制体节点格式, VOC格式)。在网格不出现异常节点的情况下, 证明VOC格式是保极值、线性精确和二阶收敛的。而且在均匀的矩形网格上, 修正的逆距离加权格式与VOC格式等价, 从而对间断系数问题也是局部二阶收敛的。VOC格式可以用于单元中心型线性扩散格式和保正格式的节点值计算。数值算例表明对扭曲网格上的间断系数问题, VOC格式是二阶收敛的。采用VOC格式计算节点值的线性九点格式具有线性精确性和二阶收敛性, 采用VOC格式的保正格式也具有二阶收敛性。     

Optimized prefactored compact schemes

The numerical simulation of aeroacoustic phenomena requires high-order accurate numerical schemes with low dispersion and dissipation errors. In this paper we describe a strategy for developing high-order accurate prefactored compact schemes, requiring very small stencil support. These schemes require fewer boundary stencils and offer simpler boundary condition implementation than existing compact schemes. The prefactorization strategy splits the central implicit schemes into forward and backward biased operators. Using Fourier analysis, we show it is possible to select the coefficients of the biased operators such that their dispersion characteristics match those of the original central compact scheme and their numerical wavenumbers have equal and opposite imaginary components. This ensures that when the forward and backward stencils are added, the original central compact scheme is recovered. To extend the resolution characteristic of the schemes, an optimization strategy is employed in which formal order of accuracy is sacrificed in preference to enhanced resolution characteristics across the range of wavenumbers realizable on a given mesh. The resulting optimized schemes yield improved dispersion characteristics compared to the standard sixth- and eighth-order compact schemes making them more suitable for high-resolution numerical simulations in gas dynamics and computational aeroacoustics. The efficiency, accuracy and convergence characteristics of the new optimized prefactored compact schemes are demonstrated by their application to several test problems.     

Energy-Work Connection Integration Scheme for Nonholonomic Hamiltonian Systems

This paper focuses on studying a new energy-work relationship numerical integration scheme of nonholonomic Hamiltonian systems. The signal-stage numerical, multi-stage and parallel composition numerical integration schemes are presented. The high-order energy-work relation scheme of the system is constructed by a parallel connection of n multi-stage schemes of order 2, its order of accuracy is 2n. The connection, which is discrete analogue of usual case, between the change of energy and work of nonholonomic constraint forces is obtained for nonholonomic Hamiltonian systems. This paper also gives that there is smaller error of the scheme when taking a large number of stages than a less one. Finally, an applied example is discussed to illustrate these results.     

Free energy computations by minimization of Kullback–Leibler divergence: An efficient adaptive biasing potential method for sparse representations

The present paper proposes an adaptive biasing potential technique for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells and estimating the free energy function, under the same objective of minimizing the Kullback–Leibler divergence between appropriately selected densities. It offers rigorous convergence diagnostics even though history dependent, non-Markovian dynamics are employed. It makes use of a greedy optimization scheme in order to obtain sparse representations of the free energy function which can be particularly useful in multidimensional cases. It employs embarrassingly parallelizable sampling schemes that are based on adaptive Sequential Monte Carlo and can be readily coupled with legacy molecular dynamics simulators. The sequential nature of the learning and sampling scheme enables the efficient calculation of free energy functions parametrized by the temperature. The characteristics and capabilities of the proposed method are demonstrated in three numerical examples.     

旋转调制捷联惯导激光陀螺仪误差自补偿新方法

基于旋转调制的自补偿技术是进一步提高激光陀螺仪捷联惯导系统导航精度的有效方法。研究了旋转调制捷联惯导系统中的激光陀螺仪误差补偿方法。建立旋转式捷联惯导系统激光陀螺仪的误差传播方程,分析激光陀螺仪旋转误差效应及误差传播特性,在此基础上建立了调制策略编排目标函数;研究了双轴交替旋转调制模式下的调制策略编排方案,提出了一种改进的16次序双轴交替旋转调制方法,建立了基于双轴转动角速度的动态误差方程,实现了转动过程中激光陀螺仪的常值项误差、标度因数误差、安装误差的有效补偿,进一步抑制速度误差积累所引起的位置误差。仿真结果验证了该方法的有效性,提高了捷联惯导系统导航精度,可为旋转调制光学捷联惯导系统设计提供理论参考。     

A new approach of optimal control for a class of continuous-time chaotic systems by an online ADP algorithm

We develop an online adaptive dynamic programming （ADP） based optimal control scheme for continuous-time chaotic systems. The idea is to use the ADP algorithm to obtain the optimal control input that makes the performance index function reach an optimum. The expression of the performance index function for the chaotic system is first presented. The online ADP algorithm is presented to achieve optimal control. In the ADP structure, neural networks are used to construct a critic network and an action network, which can obtain an approximate performance index function and the control input, respectively. It is proven that the critic parameter error dynamics and the closed-loop chaotic systems are uniformly ultimately bounded exponentially. Our simulation results illustrate the performance of the established optimal control method.     

Comparison between lattice Boltzmann method and Navier–Stokes high order schemes for computational aeroacoustics

Computational aeroacoustic (CAA) simulation requires accurate schemes to capture the dynamics of acoustic fluctuations, which are weak compared with aerodynamic ones. In this paper, two kinds of schemes are studied and compared: the classical approach based on high order schemes for Navier–Stokes-like equations and the lattice Boltzmann method. The reference macroscopic equations are the 3D isothermal and compressible Navier–Stokes equations. A Von Neumann analysis of these linearized equations is carried out to obtain exact plane wave solutions. Three physical modes are recovered and the corresponding theoretical dispersion relations are obtained. Then the same analysis is made on the space and time discretization of the Navier–Stokes equations with the classical high order schemes to quantify the influence of both space and time discretization on the exact solutions. Different orders of discretization are considered, with and without a uniform mean flow. Three different lattice Boltzmann models are then presented and studied with the Von Neumann analysis. The theoretical dispersion relations of these models are obtained and the error terms of the model are identified and studied. It is shown that the dispersion error in the lattice Boltzmann models is only due to the space and time discretization and that the continuous discrete velocity Boltzmann equation yield the same exact dispersion as the Navier–Stokes equations. Finally, dispersion and dissipation errors of the different kind of schemes are quantitatively compared. It is found that the lattice Boltzmann method is less dissipative than high order schemes and less dispersive than a second order scheme in space with a 3-step Runge–Kutta scheme in time. The number of floating point operations at a given error level associated with these two kinds of schemes are then compared.