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Development of hard particles simulator for detailed control of mesoscopic structure

开发用于细观结构详细控制的硬粒子模拟器

基本信息

批准号：
17310058
负责人：
KODA Tomonori
金额：
$ 9.59万
依托单位：
Yamagata University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
2005
资助国家：
日本
起止时间：
2005 至 2007
项目状态：
已结题

项目摘要

This project developed a simulation software that aims molecular simulation of system of hard particles of general shapes. The project was divided into three sub-themes: 1. Development of simulator 2. Control of mesoscale -structure of materials by dispersed particles, and 3. Application of the simulator for scientific problem. Following are results of these three sub-themes.1. We named the simulator as ESCARGOT which stands for Equilibrium StruCture of hARd General ObjecTs. Simulation of this program is based on repulsive interaction between particles. We designed the program architecture that consists of base general part and extension part. We arranged the extension part to be tuned for each problem of applications. Version (Vex) number of the simulator was developed to 5. We decide that data format of Ver. 5 is used forever for future development.2. For control of structure of materials by dispersed particles, we studied ferroelectric polymer PVDF in which organo-clay was dispersed. We indicated that dispersion of the clay affects the crystallization of PVDF and resultant sample shows hysteresis of responding electric displacement to electric field. We showed that small amount of clay content induces remarkable effect indicating application possibility.3. Simulator was tested for several problems: liquid crystal structure of chiral molecules, volume control of polymerizing resin, system size effect for simulation results, and so on. We indicated by using hard repulsive particles that change in sign of molecular chirality induce change in sign of rotation of cholesteric helix. We indicated for system of dimmerizing molecules that there are both cases of volume expansion and volume shrinkage. For the problem of system size effect for simulation results, we tested the case of system of spherical rods. For this system we indicated that remarkable change appears in simulation results between numbers of molecules 45 and 90.

本项目开发了一个模拟软件，旨在分子模拟一般形状的硬颗粒系统。该项目分为三个分主题：1.模拟器2的开发通过分散颗粒控制材料的介观结构; 3.科学问题模拟器的应用。以下是这三个分主题的结果。我们把这个模拟器命名为ESCARGOT，它代表了hARd一般对象的平衡结构。这个程序的模拟是基于粒子之间的排斥相互作用。设计了由基础通用部分和扩展部分组成的程序体系结构。我们安排了扩展部分，以便针对应用程序的每个问题进行调整。模拟器的版本（Vex）号开发为5。确定了Ver. 5是永远用于未来的发展。为了利用分散粒子来控制材料的结构，我们研究了有机粘土分散在铁电聚合物PVDF中。结果表明，粘土的分散性影响PVDF的结晶，所得样品对电场的电位移响应具有滞后性。结果表明，少量粘粒含量对土壤理化性质的影响显著，说明了应用的可能性.对模拟器中的手性分子的液晶结构、聚合树脂的体积控制、模拟结果的系统尺寸效应等问题进行了测试，通过使用硬排斥粒子表明，分子手性符号的改变引起了双螺旋旋转符号的改变。我们指出，对于二聚分子体系，存在体积膨胀和体积收缩两种情况。针对系统尺寸效应对仿真结果的影响问题，我们对球杆系统的情况进行了测试。对于这个系统，我们指出，显着的变化出现在分子数45和90之间的模拟结果。