Study of a novel efficient method of polymer dynamics for entangled polymer blends.

研究一种新型有效的聚合物动力学方法，用于缠结聚合物共混物。

• 批准号: 15607010
• 负责人: MASUBUCHI Yuichi
• 金额: $ 2.24万
• 依托单位: National University Corporation Tokyo University of Agriculture and Technology (2004)Nagoya University (2003)
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2003
• 资助国家: 日本
• 起止时间: 2003 至 2004
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-15607010/
• 关键词: polymers; molecular simulation; entanglement; coarse-graining; primitive chain network model; polymer blends; Primitive Chain Network model; レオロジー

Polymer blend has been realized as a powerful method to develop high performance and functional materials. Though molecular dynamics around interface in the blends is the key for material properties, it has not been clearly understood. Because of long time dynamics induced by entanglement among polymers, conventional methods for molecular simulations cannot be achieved to this problem.In this study, expansion of the primitive chain network(PCN) model to the entangled polymer blends was performed. PCN model is recently developed coarse-grained molecular model and it can predict the long time behavior of entangled polymers quantitatively. The expansion was done by introduce an additional term which describes chemical potential gradient based on the free energy functional of the system.The developed model investigated following topics : 1)phase diagram of the blends, 2)rheology of the blends, 3)the entanglement spacing, 4)the effects of the free energy on the dynamics and the statistics, 5)further expansion towards block co-polymers, 6)self-multiscale calculation for very long polymers, and 7)bridging method towards microscopic molecular dynamics simulations.

聚合物混合物已被认为是开发高性能和功能材料的强大方法。尽管混合物中界面周围的分子动力学是材料特性的关键，但尚未清楚地了解。由于聚合物之间的纠缠引起的长时间动力学，无法实现该问题的传统分子模拟方法。在这项研究中，将原始链网络（PCN）模型扩展到纠缠聚合物混合物。 PCN模型最近是开发的粗粒分子模型，它可以定量地预测纠缠聚合物的长时间行为。 The expansion was done by introduce an additional term which describes chemical potential gradient based on the free energy functional of the system.The developed model investigated following topics : 1)phase diagram of the blends, 2)rheology of the blends, 3)the entanglement spacing, 4)the effects of the free energy on the dynamics and the statistics, 5)further expansion towards block co-polymers, 6)self-multiscale calculation for very long polymers, and 7）用于微观分子动力学模拟的桥接方法。

项目成果

Effect of topological change around branch points in sliplink networks

滑移网络中分支点周围拓扑变化的影响

• 发表时间: 2004
• 期刊: Proc.XIVth Int.Cong.Rheol.2004 Korea
• 作者: T.Yaoita;T.Isaki;Y.Masubuchi;他4名;Y.Masubuchi 他4名;Y.Masubuchi 他5名;Y.Masubuchi 他3名;Y.Masubuchi 他3名
• 通讯作者: Y.Masubuchi 他3名

Y.Masubuchi et al.: "Entanglement molecular weight and frequency response of sliplink networks"J.Chem.Phys.. 119. 6925-6930 (2003)

Y.Masubuchi 等人：“滑联网络的缠结分子量和频率响应”J.Chem.Phys. 119. 6925-6930 (2003)

Y.Masubuchi et al.: "Primitive Chain Network Simulation of Entangled Polymers under Large Deformations"Advanced Polymer Processing, Iwakura Ed., Yonezawa. 30-35. 30-35 (2003)

Y.Masubuchi 等人：“大变形下缠结聚合物的原始链网络模拟”高级聚合物加工，Iwakura Ed.，Yonezawa。

Primitive Chain Network Simulations on Dielectric Relaxation of Linear Polymers under Shear Flow

剪切流下线性聚合物介电弛豫的原始链网络模拟

• 发表时间: 2004
• 期刊: J.Soc.Rheol.Jpn. 32
• 作者: T.Yaoita;T.Isaki;Y.Masubuchi;他4名;Y.Masubuchi 他4名
• 通讯作者: Y.Masubuchi 他4名

Primitive Chain Network Model for Entangled Polymer Blends

缠结聚合物共混物的原始链网络模型

• 发表时间: 2004
• 期刊: Slow Dynamics in Complex Systems(M.Tokuyama and I.Oppenheim ed., AIP, New York)
• 作者: T.Yaoita;T.Isaki;Y.Masubuchi;他4名;Y.Masubuchi 他4名;Y.Masubuchi 他5名
• 通讯作者: Y.Masubuchi 他5名