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。扩展是通过引入一个附加术语来完成的，该术语根据系统的自由能函数描述化学势梯度。所研究的开发模型以下主题：1）混合的相图，2）混合物的流变学，3）纠缠间距，4）自由能对动力学和统计数据的影响，5）进一步扩展向块共聚物聚合物，6）对非常长的聚合物的自我激发计算，以及7）桥接方法朝微观分子动力学模拟进行桥接方法。

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。

MOLECULAR BASED SIMULATION TO PROVIDE PARAMETERS FOR FEM SIMULATIONS OF POLYMER MELTS

基于分子的模拟为聚合物熔体的有限元模拟提供参数

• 发表时间: 2003
• 期刊: Proc.8th Japan International SAMPE Symposium and Exhibition
• 作者: T.Yaoita;T.Isaki;Y.Masubuchi;他4名;Y.Masubuchi 他5名;Y.Masubuchi他4名;Y.Masubushi et al.;Y.Masubuchi et al.;Y.Masubuchi et al.
• 通讯作者: Y.Masubuchi et al.

STOCHASTIC SIMULATION OF VISCOELASTICITY AND PHASE SEPARATION OF POLYMERIC LIQUIDS

聚合物液体粘弹性和相分离的随机模拟

• 发表时间: 2004
• 期刊: 3rd Int.Conf.Computational Modeling and Simulation of Materials(P.Vincenzini and A.Lami Ed.)(Techna Group, Faenza) Part B
• 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;Y.Masubuchi他4名
• 通讯作者: Y.Masubuchi他4名