Magnetic Coupling Constants of Self‐Assembled CuII [3×3] Grids: Alternative Spin Model from Theoretical Calculations

This paper reports a theoretical analysis of the electronic structure and magnetic properties of a ferromagnetic Cu^II [3×3] grid. A two‐step strategy, combining calculations on the whole grid and on binuclear fragments, has been employed to evaluate all the magnetic interactions in the grid. The calculations confirm an S=7/2 ground state, which is in accordance with the magnetisation versus field curve and the thermal dependence of the magnetic moment data. Only the first‐neighbour coupling terms present non‐negligible amplitudes, all of them in agreement with the structure and arrangement of the Cu 3d magnetic orbitals. The results indicate that the dominant interaction in the system is the antiferromagnetic coupling between the ring and the central Cu sites (J₃=J₄≈?31 cm^?1). In the ring two different interactions can be distinguished, J₁=4.6 cm^?1 and J₂=?0.1 cm^?1, in contrast to the single J model employed in the magnetic data fit. The calculated J values have been used to determine the energy level distribution of the Heisenberg magnetic states. The effective magnetic moment versus temperature plot resulting from this ab initio energy profile is in good agreement with the experimental curve and the fitting obtained with the simplified spin model, despite the differences between these two spin models. This study underlines the role that the theoretical evaluations of the coupling constants can play on the rationalisation of the magnetic properties of these complex polynuclear systems.     

A control volume finite element method for three-dimensional three-phase flows

A novel control volume finite element method with adaptive anisotropic unstructured meshes is presented for three-dimensional three-phase flows with interfacial tension. The numerical framework consists of a mixed control volume and finite element formulation with a new P₁DG-P₂ elements (linear discontinuous velocity between elements and quadratic continuous pressure between elements). A “volume of fluid” type method is used for the interface capturing, which is based on compressive control volume advection and second-order finite element methods. A force-balanced continuum surface force model is employed for the interfacial tension on unstructured meshes. The interfacial tension coefficient decomposition method is also used to deal with interfacial tension pairings between different phases. Numerical examples of benchmark tests and the dynamics of three-dimensional three-phase rising bubble, and droplet impact are presented. The results are compared with the analytical solutions and previously published experimental data, demonstrating the capability of the present method.     

一类无结构三角网上抛物方程的有限差分区域分解算法

本文讨论了一类在无结构三角网上数值求解二维热传导方程的有限差分区域分解算法．在这个算法中,将通过引进两类不同类型的内界点,将求解区域分裂成若干子区域．一旦内界点处的值被计算出来,其余子区域上的计算可完全并行．本文得到了稳定性条件和最大模误差估计,它表明我们的格式有令人满意的稳定性和较高的收敛阶．     

TWO-SCALE FINITE ELEMENT DISCRETIZATIONS FOR PARTIAL DIFFERENTIAL EQUATIONS

Some two-scale finite element discretizations are introduced for a class of linear partialdifferential equations. Both boundary value and eigenvalue problems are studied. Basedon the two-scale error resolution techniques, several two-scale finite element algorithmsare proposed and analyzed. It is shown that this type of two-scale algorithms not onlysignificantly reduces the number of degrees of freedom but also produces very accurateapproximations.     

非结构子网格压力方法

纯拉氏流体力学计算失败的根源是砂漏运动和虚假涡旋,运用子网格拉氏质量与其相关的子网格密度得到子网格压力,子网格压力产生的扰动隅角力能消除这些虚假运动,以便消除困扰拉氏流体力学算法的网格畸变带来的数值计算困难.将包括子网格压力的相容流体算法推广到非结构网格,研制包括非结构子网格压力的相容流体程序,对Saltzman活塞问题进行数值模拟,从数值结果分析可知,非结构子网格压力方法能抑制虚假涡旋,消除砂漏畸变.     

二维非结构网格有限体积格式的壁热现象和人工热流方法

基于Noh人工热流方法的思想,推导出任意多边形网格人工热流的格式,将Noh的结构网格人工热流方法推广到任意多边形非结构网格的拉氏有限体积方法中,抑制或消除了壁热现象.几个数值实验,包括Noh激波反射问题和两块钢金属碰撞问题,验证了方法的可行性.     

CGNS API和FVM在非结构混合网格计算中的应用

用CGNS API（CFD General Notation System Application Programming Interface）作为非结构混合网格求解器的前处理和后处理,用FVM（Finite Volume Method）作为偏微分方程求解方法．在前处理过程中,用hash表法对内部网格面和边界网格面进行编号,并计算出相应的几何信息,以满足FVM求解器的需要．从FVM求解器计算出来的各种场信息可以写入原来的CGNS文件,该文件可以被许多专业商业后处理软件（如Tecplot,Fluent,CFX等）读取和进行可视化;对于求解器,用基于网格中心的FVM及SIMPLEC（Semi Implicit Methodfor Pressure Linked Equation Consistent）方法求解压力速度耦合．最后给出两个说明算例．     

非结构网格上温度扩散方程的能流计算方法

讨论非结构网格上温度扩散方程的能流计算方法.应用有限点方法(Finite Point Method,简称FPM)导出基于有限点两点公式和三点公式的能流计算公式,该公式适用于任意多边形及非匹配网格等非结构网格;给出网格角点温度新的计算公式.数值试验表明:基于两点公式的离散解和基于三点公式的离散解均具有平方阶的收敛速度;基于三点公式的离散解的精度总优于基于两点公式的离散解.     

Numerical analysis of conservative unstructured discretisations for low Mach flows

Unstructured meshes allow easily representing complex geometries and to refine in regions of interest without adding control volumes in unnecessary regions. However, numerical schemes used on unstructured grids have to be properly defined in order to minimise numerical errors. An assessment of a low Mach algorithm for laminar and turbulent flows on unstructured meshes using collocated and staggered formulations is presented. For staggered formulations using cell‐centred velocity reconstructions, the standard first‐order method is shown to be inaccurate in low Mach flows on unstructured grids. A recently proposed least squares procedure for incompressible flows is extended to the low Mach regime and shown to significantly improve the behaviour of the algorithm. Regarding collocated discretisations, the odd–even pressure decoupling is handled through a kinetic energy conserving flux interpolation scheme. This approach is shown to efficiently handle variable‐density flows. Besides, different face interpolations schemes for unstructured meshes are analysed. A kinetic energy‐preserving scheme is applied to the momentum equations, namely, the symmetry‐preserving scheme. Furthermore, a new approach to define the far‐neighbouring nodes of the quadratic upstream interpolation for convective kinematics scheme is presented and analysed. The method is suitable for both structured and unstructured grids, either uniform or not. The proposed algorithm and the spatial schemes are assessed against a function reconstruction, a differentially heated cavity and a turbulent self‐igniting diffusion flame. It is shown that the proposed algorithm accurately represents unsteady variable‐density flows. Furthermore, the quadratic upstream interpolation for convective kinematics scheme shows close to second‐order behaviour on unstructured meshes, and the symmetry‐preserving is reliably used in all computations. Copyright © 2016 John Wiley & Sons, Ltd.     

Comparison of implicit and explicit AUSM‐family schemes for compressible multiphase flows

This paper makes the first attempt of extending implicit AUSM‐family schemes to multiphase flow simulations. Water faucet, air–water shock tube and oscillating manometer problems are used as benchmark tests with the generic four‐equation two‐fluid model. For solving the equations implicitly, Newton's method along with a sparse matrix solver (UMFPACK solver) is employed, and the numerical Jacobian matrix is calculated. Comparison between implicit and explicit AUSM‐family schemes is presented, indicating that similarly accurate results are obtained with both schemes. Furthermore, the water faucet problem is solved using both staggered and collocated grids. This investigation helps integrate high‐resolution schemes into staggered‐grid‐based computational algorithms. The influence of the interface pressure correction on the simulation results is also examined. Results show that the interfacial pressure correction introduces numerical dissipation. However, this dissipation cannot eliminate the overshoots because of the incompatibility of numerical discretization of the conservative and non‐conservative terms in the governing equations. The comparison of CPU time between implicit and explicit schemes is also studied, indicating that the implicit scheme is capable of improving the computational efficiency over its explicit counterpart. Copyright © 2014 John Wiley & Sons, Ltd.