HIERARCHICAL SIMULATION FOR THE DEVELOPMENT OF POLYMER MATERIALS

本计画的目的是利用高分子动力学的现代理论，建构一个将高分子材料性质与其分子结构相关联的软体系统。由于聚合物体系的时间尺度从皮科到几天，我们提出了一种新的模拟方案，称为“分层模拟”，并且（1）开发了新的聚合物介观动力学模型，（2）基于这些模型构建了模拟软件，（3）设计了一个将这些不同软件结合起来的系统。(1)我们建立了一个新的模型来描述线性和支化聚合物的流变性能。我们还开发了一个计算方案，预测相分离和界面附近的聚合物的结构。(2)我们开发了三个通用的模拟引擎（2.1）流变模拟器，（2.2）界面模拟器和（2.3）非线性场求解器。(3)设计了一个通用的引擎-用户界面，实现了所有仿真器的数据浏览、编辑和显示，实现了层次化仿真的原型系统，为以后的发展提供了一个清晰的思路。

The purpose of this project is to construct a software system which relates the material properties of polymers with their molecular structures using modern theory of polymer dynamics. As the time scale involved in polymeric systems extends over many decades (from pico seconds to days), we proposed a new simulation scheme called "Hierarchical Simulation", and(1) developed new modeling for the mesosclae dynamics of polymers,(2) constructed simulation softwares based on those models, and(3) designed a system which combines these various softwaresOutcomes of this research are as follows.(1) We constructed a new model which describes the rheological properties of linear and branched polymers. We also developed a computational scheme which predicts the structure of polymers in the phase separation and near the interfaces.(2) We developed three general-purpose simulation engines(2.1) rheological simulator, (2.2) interfacial simulator and (2.3) non-linear field solver.(3) We designed a general engine-user interface which can handle data browsing, data editing and data displaying for all simulators.As a result of these prototype system for hierarchical simulation, we now have a clear view for the future development.