HIERARCHICAL SIMULATION FOR THE DEVELOPMENT OF POLYMER MATERIALS

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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.