HIERARCHICAL SIMULATION FOR THE DEVELOPMENT OF POLYMER MATERIALS

高分子材料开发的分层模拟

• 批准号: 09305061
• 负责人: DOI Masao
• 金额: $ 21.18万
• 依托单位: NAGOYA UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (A)
• 财政年份: 1997
• 资助国家: 日本
• 起止时间: 1997 至 1999
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-09305061/
• 关键词: Hierarchical Simulation; Mesoscopic Structure; Mesoscopic Molecular Dynamics; Reptation Dynamics; 分散構造; ボロノイ分割

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.

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。

项目成果

N. Torikai: "Neutron Reflection Studies on Segment Distribution of Block Chains in Lamellar Microphase-Separated Structures"Macromolecules. 30. 2907 (1997)

N. Torikai：“层状微相分离结构中区块链链段分布的中子反射研究”大分子。

Xue-Feng Yuan: "A general approach for modelling complex fluids : its application to concentrated emulsioms under shear"Colloids and surfaces A Physicochemical and Engineering Aspects. 144. 305-318 (1998)

袁学峰：“模拟复杂流体的通用方法：其在剪切下浓缩乳液中的应用”胶体和表面物理化学和工程方面。

M. Doi: "Macromolecular Science and Engineering ed. Y. Tanabe"Springer. 400(288-299) (1999)

M. Doi：“高分子科学与工程，Y. Tanabe 编”Springer。

T. Okuzono, H. Shibuya, M. Doi: "A Hierarchical Model in Multi-Phase Flow"Phys. Rev. E.. (in press).

T. Okuzono、H. Shibuya、M. Doi：“多相流的分层模型”Phys。

T. Aoyagi, M. Doi: "Molecular Dynamics Simulation of Entangled Polymers in Shear Flow"Computational and Theoretical Polymer Science. (in press).

T. Aoyagi、M. Doi：“剪切流中缠结聚合物的分子动力学模拟”计算和理论聚合物科学。