基态MgB2分子的结构与分析势能函数

应用群论及原子分子反应静力学方法推导MgB₂分子的电子状态及其离解极限,采用密度泛函B3LYP和从头计算QCISD方法在6-311++G**基组水平上,对MgB₂分子可能的状态进行优化计算,得出MgB₂的三重态能量最低,其稳定构型为C_2v,平衡核间距R_e=2.2977,键角α_BMgB=41.5521°,能量为-248.9645a.u.同时还计算了基态的简正振动频率:对称伸缩振动频率ν（B₂）=315.4430 cm^-1,反对称伸缩振动频率ν（A₁）=418.1883 cm^-1和弯曲振动频率ν（A₁）=968.9672 cm^-1.在此基础上,使用多体项展式理论方法,导出了基态MgB₂分子的解析势能函数,其等势面准确再现了基态MgB₂平衡结构和离解能,并由此讨论了B+MgB和Mg+BB分子反应的势能面静态特征. 关键词： 2')" href="#">MgB₂ 多体项展式理论 解析势能函数     

HNO分子基态的结构与解析势能函数研究

应用群论及原子分子反应静力学的方法, 导出了HNO分子基态电子态和合理的离解极限.利用优选出的密度泛函理论B3LYP方法结合6-311G **优化计算了HNO分子基态的平衡结构和谐振频率.计算结果表明基态HNO分子稳定态为C_S构型,电子组态为X¹A',平衡核间距分别为R_H-N=0.1065 nm,R_N-O=0.1200 nm,键角∠H-N-O=108.60°,离解能D_e=15.379 eV.基态简正振动频率分别为:弯曲振动频率ν₁=1575.6351 cm^-1,对称伸缩振动频率ν₂=1673.2890 cm^-1,反对称伸缩振动频率ν₃=2837.7856 cm^-1.在此基础上,应用多体项展式理论导出了基态HNO分子的全空间解析势能函数,该势能函数等值势能图准确再现了HNO分子平衡结构和离解能. 关键词： 势能函数 光谱常数 密度泛函方法     

采用多参考组态相互作用方法研究AsN( X1 Σ+ )自由基的光谱常数与分子常数

采用内收缩多参考组态相互作用方法和相关一致基对AsN(X ¹ Σ⁺)自由基的势能曲线进行了研究. 计算过程中对两原子分别采用不同基组,As原子为aug-cc-pV5Z基组,N原子为aug-cc-pV6Z基组. 通过最小二乘法将势能曲线拟合成Murrell-Sorbie函数,并进一步计算得到AsN(X ¹ Σ⁺)自由基的光谱常数.光谱常数分别为D_e=4.97 eV,R_e=0.16259 nm, ω_e=1061.14 cm^-1, ω_ex_e=5.4715 cm^-1, B_e=0.53919 cm^-1和α_e=0.003409 cm^-1. 通过比较发现它们与实验值符合非常好. 利用得到的解析势能函数, 求解双原子分子核运动的径向Schrödinger方程, 找到了J=0时该自由基存在的全部67个振动态. 对于每一振动态, 分别计算了振动能级、经典转折点、惯性转动常数和离心畸变常数. 与实验结果比较后发现,计算结果达到了很高的计算精度. 关键词： AsN 势能曲线 光谱常数 分子常数     

ADI方法求解Navier-Stokes方程的一个改进格式

ADI方法常被用来计算不可压缩Navier-Stokes方程^[1]。在处理涡度方程的非线性项和涡度在壁面上的条件时,通常采用滞后的方法对涡度方程和流函数方程分别求解。然而,非线性项的滞后破坏了ADI方法的完全二阶精度;涡度方程和流函数方程分别求解减弱了两个方程的耦合性;涡度壁面条件的滞后则破坏了方法的完全隐式。本文在应用ADI方法求解涡度方程和流函数方程时应用了一种交替线性化的技术,对涡度方程和流函数方程耦合求解,内点和边界点上的涡度和流函数值同时求出。因此,ADI方法保持了完全的二阶精度,避免了上面所提到的问题。作者应用这一方法计算了雷诺数R_θ等于1,10,100,500,1000时的二维方腔流动(空间步长h=1/20)。计算结果表明:这一方法保持了通常ADI方法的优点,可以应用大的时间步长。最后补充计算了雷诺数R_θ=2000的二维方腔流动。     

硅中三空位V3-的超精细相互作用的理论计算

利用Koster-Slater的格林函数方法,计算了硅中三空位V₃^-的电子态能级和波函数.结果表明,V₃^-在禁带中有五条能级:E_(A2)=0.417eV,E_(B1)=0.492eV,E_(B2¹)=0.512ev, E_(A1)=0.532eV,E_(B2²)=0.608eV.根据算得的超精细相互作用常数同实验值的比较,定出V₃^-处于B₁态.V₃^-的B₁态点据第1壳层的几率为60.2％,但主要集中在三空位所确定的平面内的二个原子上. 关键词：     

激光束在漫射表面上的散射(Ⅱ)

首先在前文的基础上,对于用激光根据“光核、光带比”(D₂/D₁)来测定磨削工件表面光洁度的原理加以系统总结,然后按照经验关系R_x=5R_a(对于▽7以上光洁度),确定了表面随机高度的概率密度函数中的衰减系数。对于有限负指数型函数P₁(h)={e^{(-b(|h|/h_m))} 当|h|≤h_m; 0 当|h|>h_m, 定出b=1.23,对于正则型函数P₂(h)=e^{(-a2(h/h_m)2)} 定出a²=2.分别讨论了以上两种函数中h_m的物理意义(皆对应于1/2R_z)将前文中公式加以精确改进后,对P₁(h)和P₂(h)分别计算了D₂/D₁与R_x的关系曲线,即绝对定标曲线。最后还计算了衍射图样半强度宽与R_x的关系曲线。 关键词：     

NCO异构体结构与分析势能函数

在B3LYP/6-31+G（d）水平上,对NCO分子的各种可能结构进行几何优化,得到了NCO及其异构体分子CNO和CON基态结构都是C_∞v,电子态为X²Ⅱ,NCO分子的平衡核间距R_NC=0.1230 nm,R_CO=0.1186 nm,离解能D_e=13.40 eV,并计算出谐振频率ω₁=1293.44 cm^-1,ω₂（A′）=484.73 cm^-1,ω₂（A″）=559.72 cm^-1,ω₃=1988.41 cm^-1,Renner-Teller参数ε=-0.1429,计算值与实验值吻合较好.在此基础上,应用多体项展式理论,单体项中首次引入开关函数,三体项以NCO,CNO基态结构与性质为依据,拟合给出了NCO分子的基态分析势能函数,其等值势能图准确再现了NCO,CNO分子基态结构与特征,并与优化结果完全一致.     

一种新型掺铒碲酸盐玻璃的光谱性质研究

研究了一种新型掺Er³⁺碲酸盐玻璃的光谱性质；应用Judd-Ofelt理论计算了碲 酸盐玻璃中Er³⁺离子的强度参数Ω(Ω₂=479×10^-20 cm²,Ω₄= 152×10^-20cm²,Ω₆=066×10^-20cm2)，计算了离子的自发跃迁概 率，荧光分支比；应用McCumber理论计算了Er³⁺的受激发射截面(σ_{e=1040×1 0^-21cm²)，Er³⁺离子⁴I13/ 2→⁴I15/2发射谱的 荧光半高宽(FWHM=655nm)及各能级的荧光寿命(⁴I13/2 能级为τrad =399ms)；比较了不同基质玻璃以及不同类型碲酸盐玻璃中Er³⁺离子的光谱 特性， 结果表明该掺铒碲酸盐玻璃具有更好的光谱性能，更适合于掺Er³⁺光纤放大 器实现宽带和高增益放大. 关键词： 碲酸盐玻璃 光谱性质 Judd-Ofelt理论}     

OH,OCl,HOCl(~1A′)的从头算与势能曲线

采用Gassian09程序包中的多种方法对OH,OCl,HOCl分子的基态结构进行优化计算,优选出QCISD/6-311G（2df）,B3P86/6-31 1+G（2df）方法分别对OH（X²∏）,OCl（X²∏）分子进行计算,得到平衡核间距R_OH=0.09696nm,R_OCl=0.1569 nm,谐振频率w（OH）=3745.37 cm^-1,e（OCl）=892.046 cm^-1,与实验结果非常符合.用Murrell-Sorbie势能函数对OH和OCl分子的扫描势能点进行拟合,其扫描点都与四参数Murrell-Sorbie函数拟合曲线符合得很好.优选出QCISD（T）/D95（df,pd）方法对HOCl分子进行计算,得到基态为X¹A’,键长R_OH=0.0966 nm,键角∠HOCl=102.3°,谐振频率w₁（a₁）=738.69 cm^-1,w₂（b2）=1260.25 cm^-1,离解能D_e=2.24 eV.通过比较发现这些结果与实验值符合得很好,并优于文献报道的结果.随后计算出了力常数,在此基础上,推导出HOCl分子的多体展式势能函数.报道了HOCl分子对称伸缩振动势能图中在H+OCl→HOCl反应通道上有一鞍点,H原子需要越过1.74 eV的能垒才能生成HOCl的稳定结构,在Cl+OH→HOCl通道上不存在明显势垒,容易形成稳定的HOCl分子.     

掺铒高硅氧玻璃光谱性质的研究

应用Judd-Oflet理论计算了新型掺铒高硅氧玻璃中铒离子的强度参量Ω_t(t=2,4,6)，Ω₂=8.15×10^-20，Ω₄=1.43×10^-20，Ω₆=1.22×10^-20，相比于其他氧化物玻璃，表现出较大的Ω_2,6值，反映了铒离子周围的近邻结构不对称性和Er-O键的离子键成分较高.利用McCumber理论计算得到了能级^{关键词： 掺铒高硅氧玻璃 Judd-Ofelt理论 量子效率}     

A High-Order Discontinuous Galerkin Method for 2D Incompressible Flows

In this paper we introduce a high-order discontinuous Galerkin method for two-dimensional incompressible flow in the vorticity stream-function formulation. The momentum equation is treated explicitly, utilizing the efficiency of the discontinuous Galerkin method. The stream function is obtained by a standard Poisson solver using continuous finite elements. There is a natural matching between these two finite element spaces, since the normal component of the velocity field is continuous across element boundaries. This allows for a correct upwinding gluing in the discontinuous Galerkin framework, while still maintaining total energy conservation with no numerical dissipation and total enstrophy stability. The method is efficient for inviscid or high Reynolds number flows. Optimal error estimates are proved and verified by numerical experiments.     

相邻双侧边盖驱动方腔流动的三维线性整体稳定性

文章考察了相邻双侧边盖驱动方腔流动（即上壁面向右运动和左侧壁面向下运动）的三维线性整体稳定性.首先,采用Taylor-Hood有限元方法并经由Newton迭代过程计算得到双侧边盖驱动方腔流动的二维稳态基本流.其次,Taylor-Hood有限元在Chebyshev Gauss配置点上进行离散,同时Gauss配置点也可以用于线性稳定性方程的高阶有限差分格式离散.然后,离散得到的矩阵形式的广义特征值问题可以结合shift-and-invert算法采用隐式重启Arnoldi方法计算.最后,通过对线性稳定性方程特征值的计算,发现了一个最不稳定的驻定模态和两对对称行波模态.最不稳定的三维驻定模态的临界Reynolds数为Re_c=261.5,远远小于二维不稳定的临界Reynolds数Re_c2d=1 061.7.通过画出这3类三维不稳定模态的流向扰动速度和扰动涡量的空间等值面图像,可以发现不稳定扰动位于稳态基本流的两个主涡区域,因此可以认为主涡区域是三维扰动失稳的主要能量来源地.      

A triple level finite element method for large eddy simulations

Since large eddy simulation (LES) was introduced by Smagorinsky in 1963, it has been improved with various thoughts from many researchers. Unfortunately, despite that, the filtered approach that is widely used at present still suffers because quite empirical factors are used to determine non-closured subgrid Reynolds stresses. Based on a new definition of LES and multiscale finite element concepts, this work presents an attempt to remove such factors. Using direct sum decomposition of the solution space, we devised a hierarchical multi-level formulation of the Navier–Stokes equations for turbulence. The base-level, bearing the information of large eddies, is calculated by the conventional finite element method. The finer levels are for small scale eddies of turbulence. We address the solution methods for the small scale movements. In particular, a spectral element method is introduced for the finer level solutions. Thus large eddies and small eddies to some extent may be accurately obtained. The introduced approach offers not only access to calculate turbulence in complex geometries because of the nature of finite element method but also an effective tool for multiscale physical problems with turbulence, such as reaction flows. It is worth noting that the approach introduced here is similar to the implicit LES in finite volume and finite difference methods.     

Stabilized finite element method for incompressible flows with high Reynolds number

In the following paper, we discuss the exhaustive use and implementation of stabilization finite element methods for the resolution of the 3D time-dependent incompressible Navier–Stokes equations. The proposed method starts by the use of a finite element variational multiscale (VMS) method, which consists in here of a decomposition for both the velocity and the pressure fields into coarse/resolved scales and fine/unresolved scales. This choice of decomposition is shown to be favorable for simulating flows at high Reynolds number. We explore the behaviour and accuracy of the proposed approximation on three test cases. First, the lid-driven square cavity at Reynolds number up to 50,000 is compared with the highly resolved numerical simulations and second, the lid-driven cubic cavity up to Re = 12,000 is compared with the experimental data. Finally, we study the flow over a 2D backward-facing step at Re = 42,000. Results show that the present implementation is able to exhibit good stability and accuracy properties for high Reynolds number flows with unstructured meshes.     

基于间断有限元方法的并列圆柱层流流动特性

基于高阶的间断有限元方法, 数值模拟低马赫数下并列圆柱的可压缩层流流动, 捕捉并列圆柱流场中的漩涡结构, 以便分析并列圆柱尾流的流动特性. 针对二维圆柱的边界形式, 采用曲边三角形单元构造二维圆柱的曲面边界, 以适应高阶离散格式的精度. 在验证方法合理性的基础上, 分析圆柱间距及雷诺数对漩涡脱落及受力特性的影响规律. 研究结果表明: 并列圆柱的间距是影响流场流动特性的一个主要因素, 它会改变圆柱漩涡脱落的形式. 随着圆柱间距的增加, 上下圆柱的平均阻力系数及平均升力系数的绝对值随之显著下降. 雷诺数对于平均阻力系数的影响相对较小. 但随着雷诺数的增加, 上下圆柱的平均升力系数会随之降低, 而漩涡的脱落频率会随之增大.     

A numerical simulation of the transition to turbulence in a two-dimensional flow

A numerical simulation of the transition to turbulence is performed using a finite element method. The unsteady Navier-Stokes equations are discretized using a standard Galerkin approximation and a loading strategy for increasing the Reynolds number. The numerical results are then analysed at different Reynolds numbers showing a transition from a steady-state solution to a weakly chaotic one. Phase space diagrams are presented showing the presence of strange attractors. The dimension and Lyapunov's exponents of these attractors are computed and compared with existing results in the literature.     

Roughness sub-layer investigation of a turbulent boundary layer

Particle image velocimetry (PIV) measurements at relatively low Reynolds numbers in a turbulent boundary layer over a three-dimensional roughened surface, consisting of pyramidal rows, have been presented. Measurements have been taken in a streamwise wall-normal plane intercepting the apex of a row of pyramids and the diagonal of the square base. The results shown in this paper point out the non-homogeneity of the flow in the roughness sub-layer. The different flow behaviour along the ascendant and the descendent part of the pyramids and in the region between two consecutive pyramids has been visualised. Low values of the streamwise component of the mean velocity and high values of the streamwise and wall-normal component of the Reynolds normal stresses, turbulent kinetic energy and Reynolds shear stresses are present in the downstream part of the pyramids, near their base. The mean representation of the flow shows swirling patterns in correspondence of the top of the pyramids. It is suggested that this representation is produced mainly by vortical structures travelling along the wall, retarded and intensified when interacting with the flow around the roughness element and by swirling patterns originating from the interaction of the incoming flow with the pyramids. In order to understand the origin of the high turbulence activity observed downstream the pyramids, near their base, a conditional analysis based on the quadrant method has been performed. It has been shown that sweep events are the major contributor to the very high values of the Reynolds shear stresses observed in this region and are due to the combination of the vortical flow at the top of the pyramid and a large scale (with respect to the roughness element) inflow motion.     

A high resolution spatially adaptive vortex method for separating flows. Part I: Two-dimensional domains

A grid-free high-resolution spatially-adaptive vortex method for two-dimensional incompressible flow in bounded domains is presented. The computational algorithm is based on operator splitting in which convection and diffusion are handled separately every time step. In the convection step, computational elements are convected with velocities obtained by fast approximations of the Biot–Savart superposition with second-order Runge–Kutta time integration scheme. Diffusion is performed using the smooth redistribution method that employs a Gaussian basis function for vorticity in the interior. Near solid walls, the core functions are modified to conserve circulation. The no-slip boundary condition is enforced by creating of a vortex sheet that is redistributed to neighboring elements using the redistribution method. The proposed method enables accurate and smooth recovery of the vorticity and does not require explicit use of vortex images or occasional re-meshing. Algorithms for reduction in computational cost by accurately removing elements in overcrowded regions and for spatial adaptivity that allows for variable core sizes and variable element spacing are presented. Computations of flow around an impulsively started cylinder for Reynolds number values of 1000, 3000, and 9500 are preformed to investigate various aspects of the proposed method.     

平面叶栅气动噪声的高精度谱元方法求解

本文建立了一种用于气动噪声预测的高精度三角谱元方法。结合CBS法(Characteristic-based split method)求解Navier-Stokes方程获取伪声压声源后,基于波动方程求解声传播问题。谱元法的谱收敛特性满足了气动声学问题的高精度需求,而CBS法的引入保证了高雷诺数问题的计算稳定性。通过两组基准解问题求解验证了本文方法的正确性。将本文方法应用于平面叶栅气动噪声计算,并考察了不同攻角下噪声的变化规律。研究内容为进一步探究各类流体机械的气动噪声提供了一种新的途径。     

不同排列粗糙元对湍流拟序结构的影响

采用氢气泡流动显示技术,研究了壁面不同排列粗糙元对近壁湍流拟序结构的影响。实验中基于平均速度和水力直径的雷诺数分别为14300、31200、48000。氢泡丝上游布置的离散粗糙元直径为2．3、4和6mm,得到了光滑壁面和5种不同排列方式的离散粗糙元壁面湍流条带和湍流斑块特征。结果发现：相同雷诺数和相同排列方式下条带间距...