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Development of nano-structured material based on computer simulation of rod-like particles

基于棒状颗粒计算机模拟的纳米结构材料的开发

基本信息

批准号：
15607002
负责人：
KODA Tomonori
金额：
$ 2.37万
依托单位：
Yamagata University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2003
资助国家：
日本
起止时间：
2003 至 2004
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-15607002/
关键词：
Monte Carlo simulation liquid crystal complex system rigid molecules nanotechnology 酸化チタン

项目摘要

Recent development of nanotechnology recognizes importance of control of nano-scale structure. The fact that rod-like and disc-like hard particles show various liquid crystal structures indicates possibility of control of nano-structure by using dispersions of nano-scale hard particles. In this project we planned computer simulations that studied structures made by rod-like particles and disc-like particles. We also planned experiments with which we examined control of material property by adding rod-like particles or rod-like molecules.Spherocylinder is a model representing a rod-like particle. It is a cylinder each end of which is capped with a hemisphere. Its shape is determined by a sweep of the center of a sphere on a line segment. In this research project, we proposed novel type of model particle named spherical disc. It is an extension of the spherocylinder to a disc-like shape. Its shape is determined by a sweep of the center of a sphere on a disc.We examined results of Monte Carlo simulation of binary mixtures of parallel hard spherocylinders and hard spheres to propose an approximation form of equation-of-state of the mixtures. Molecular dynamics simulation of the mixtures shows that formation of smectic layer structure disturbs interlayer diffusion of molecules.Simulation results of monodisperse hard spherical discs indicates that disc-like particles show strong affinity to form columns. Simulation snapshots show local column structures in global isotropic structures. Dispersed column clusters of discs is observed in Monte Carlo simulation of binary mixtures of hard spherical discs of different diameters.

纳米技术的最新发展认识到控制纳米尺度结构的重要性。棒状和盘状硬颗粒显示出不同的液晶结构的事实表明，通过使用纳米级硬颗粒的分散体来控制纳米结构的可能性。在这个项目中，我们计划进行计算机模拟，研究由棒状粒子和盘状粒子构成的结构。我们还计划通过添加棒状粒子或棒状分子来检查材料性质的控制的实验。球柱是代表棒状粒子的模型。它是一个圆柱体，两端各有一个半球。它的形状由球体中心在线段上的扫掠决定。在本研究计画中，我们提出一种新颖的模型粒子--球形圆盘。它是球形圆柱体向盘状形状的延伸。它的形状是由一个扫描的中心的一个球体上的一个圆盘。我们检查的Monte Carlo模拟的结果平行的硬spherocylinders和硬球的二元混合物，提出一个近似形式的状态方程的混合物。分子动力学模拟结果表明，近晶层状结构的形成干扰了分子的层间扩散，单分散硬球圆盘的模拟结果表明，圆盘状颗粒具有很强的成柱能力。模拟快照显示了全局各向同性结构中的局部柱结构。在对不同直径的硬球盘的二元混合物的蒙特卡罗模拟中观察到分散的盘柱簇。