无网格方法中粒子分布与自适应研究

给出了一种区域粒子的Voronoi面积均匀的划分方法,先利用边界点得到边界粒子,再得到内部粒子,利用这种方法可以得到一般区域上粒子的均匀分布.同时,给出了计算过程中按流场的物理量对粒子进行自适应分布的方法.并给出了几个算例.     

Isomorph Invariance of Higher-Order Structural Measures in Four Lennard–Jones Systems

In the condensed liquid phase, both single- and multicomponent Lennard–Jones (LJ) systems obey the “hidden-scale-invariance” symmetry to a good approximation. Defining an isomorph as a line of constant excess entropy in the thermodynamic phase diagram, the consequent approximate isomorph invariance of structure and dynamics in appropriate units is well documented. However, although all measures of the structure are predicted to be isomorph invariant, with few exceptions only the radial distribution function (RDF) has been investigated. This paper studies the variation along isomorphs of the nearest-neighbor geometry quantified by the occurrence of Voronoi structures, Frank–Kasper bonds, icosahedral local order, and bond-orientational order. Data are presented for the standard LJ system and for three binary LJ mixtures (Kob–Andersen, Wahnström, NiY2). We find that, while the nearest-neighbor geometry generally varies significantly throughout the phase diagram, good invariance is observed along the isomorphs. We conclude that higher-order structural correlations are no less isomorph invariant than is the RDF.     

r-regular shape reconstruction from unorganized points

In this paper, the problem of reconstructing a surface, given a set of scattered data points is addressed. First, a precise formulation of the reconstruction problem is proposed. The solution is mathematically defined as a particular mesh of the surface called the normalized mesh. This solution has the property to be included inside the Delaunay graph. A criterion to detect faces of the normalized mesh inside the Delaunay graph is proposed. This criterion is proved to provide the exact solution in 2D for points sampling a r-regular shapes with a sampling path < sin(π/8)r. In 3D, this result cannot be extended and the criterion cannot retrieve every face. A heuristic is proposed in order to complete the surface.     

Locating waste pipelines to minimize their impact on marine environment

A waste pipeline, considered as an undesirable facility, is to be located in a coastal region. Two criteria are taken into account, the Euclidean distance from a given set of protected areas (coral reefs and sandbanks) and a utility function related to the pipe length, both to be maximized. The paper describes a methodology to obtain an efficient set of points where the extreme of a marine pipeline should be located. Since the formulation of the model is based on the zone Voronoi diagram, the computational complexity of the solving procedure is low.     

Refinement of Vahlen's Theorem for Minkowski Bases of Three-Dimensional Lattices

In the paper, the analog of Vahlen's theorem for Minkowski bases of three-dimensional lattices is sharpened.     

Delaunay triangulation and 3D adaptive mesh generation

Delaunay triangulation and its complementary structure the Voronoi polyhedra form two of the most fundamental constructs of computational geometry. Delaunay triangulation offers an efficient method for generating high-quality triangulations. However, the generation of Delaunay triangulations in 3D with Watson's algorithm, leads to the appearance of silver tetrahedra, in a relatively large percentage. A different method for generating high-quality tetrahedralizations, based on Delaunay triangulation and not presenting the problem of sliver tetrahedra, is presented. The method consists in a tetrahedra division procedure and an efficient method for optimizing tetrahedral meshes, based on the application of a set of topological Delaunay transformations for tetrahedra and a technique for node repositioning. The method is robust and can be applied to arbitrary unstructured tetrahedral meshes, having as a result the generation of high-quality adaptive meshes with varying density, totally eliminating the appearance of sliver elements. In this way it offers a convenient and highly flexible algorithm for implementation in a general purpose 3D adaptive finite element analysis system. Applications to various engineering problems are presented     

Heterogeneous crystallization of amorphous silicon expedited by external force fields: a molecular dynamics study

Applying a molecular dynamics simulation technique with the Tersoff potential, we investigate the isothermal crystallization processes of amorphous silicon (a-Si). To obtain a realistic amorphous structure, a rapid quenching process from liquid-phase at 3500 K to solid-phase at 500 K is simulated at a rate of 10¹² K/s and the Voronoi analysis is conducted to observe atomic structural changes during this cooling process. This amorphous structure is utilized to simulate the crystallization processes at various process temperatures with and without external force fields. While homogeneous crystallization of a-Si could not be achieved readily, it is shown that the heterogeneous crystallization can be significantly accelerated by external force fields. This enhancement is owing to increased molecular jumping frequencies associated with the molecular potential energies being increased by external excitations, rather than due to thermal mechanisms normally found in conventional solid-phase crystallization processes.     

Reverse Monte Carlo and Voronoi-Delaunay simulation and structure analysis for liquid metals

This paper discusses the applicability of the integrated reverse Monte Carlo and Voronoi-Delaunay approach to local structure analysis and medium-scale structure determination of liquid metals. The advantages of this approach are shown: generation of 3D structural models using experimental diffraction data and subsequent structure determination by atomic coordinate analysis.Original Russian Text Copyright © 2004 by A. S. Roik, V. P. Kazimirov, and V. E. SokolskiiTranslated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 683–691, July–August, 2004.This revised version was published online in April 2005 with a corrected cover date.     

LiCl急冷玻璃形成过程中局部结构的分子动力学模拟——基于周期性边界条件的Voronoi多面体计算

我们建立的在周期性边界条件下由定义直接构算模拟立方元胞中各粒子Voronoi多面体的逐次切割法,以及对熔融LiCl在急冷过程的四个温度下共二万余个Voronoi多面体的面数、体积、侧面多边形、侧面面积等信息的统计分析结果。讨了退化和非退化的Voronoi多面体与计算精度的关系。计算清楚地表明,不同的相具有不同的局部结构特征。特别值得注意的是在298K,系统的Voronoi多面体分布极为集中。文中还根据Voronoi多面体的信息计算了各温下Li~+离子和Cl~-离子的配位数和配位数的组成。     

Calculating the vertex unknowns of nine point scheme on quadrilateral meshes for diffusion equation

In the construction of nine point scheme,both vertex unknowns and cell-centered unknowns are introduced,and the vertex unknowns are usually eliminated by using the interpolation of neighboring cell-centered unknowns,which often leads to lose accuracy.Instead of using interpolation,here we propose a different method of calculating the vertex unknowns of nine point scheme,which are solved independently on a new generated mesh.This new mesh is a Vorono¨i mesh based on the vertexes of primary mesh and some additional points on the interface.The advantage of this method is that it is particularly suitable for solving diffusion problems with discontinuous coeffcients on highly distorted meshes,and it leads to a symmetric positive definite matrix.We prove that the method has first-order convergence on distorted meshes.Numerical experiments show that the method obtains nearly second-order accuracy on distorted meshes.