HIERARCHICAL SIMULATION FOR THE DEVELOPMENT OF POLYMER MATERIALS

这个项目的目的是利用现代聚合物动力学理论，构建一个将聚合物的材料性质与其分子结构联系起来的软件系统。由于聚合物体系所涉及的时间尺度已扩展到几十年(从微微秒到几天)，我们提出了一种新的模拟方案--“分层模拟”，并且(1)发展了新的聚合物介孔动力学模型，(2)基于这些模型构建了模拟软件，以及(3)设计了一个综合这些软件的系统。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)非线性场解算器。(3)我们设计了一个通用的引擎用户界面，可以处理所有模拟器的数据浏览、数据编辑和数据显示。作为这些分层模拟原型系统的结果，我们现在对未来的发展有了一个清晰的认识。

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.