Development of Coarse-Grained Molecular Model for Predicting Dynamics of Entangled Associating Polymers

2023 Fiscal Year Final Research Report

• Project/Area Number: 21K13893
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 13040:Biophysics, chemical physics and soft matter physics-related
• Research Institution: Kyoto University
• Principal Investigator: SATO Takeshi 京都大学, 化学研究所, 助教 (70883536)
• Project Period (FY): 2021-04-01 – 2024-03-31
• Keywords: 会合性高分子 / 紐状ミセル溶液 / 絡み合い状態 / レオロジー / ダイナミクス

Outline of Final Research Achievements

Associative polymers in an entangled state show characteristic rheological behaviors due to the competition between entangled polymer dynamics and association/dissociation processes. To deepen our understanding of the long-term dynamics of such polymers, one of the promising methods is numerical simulations using mesoscopic coarse-grained models.
In this study, we aimed to develop coarse-grained models for entangled associative polymers and entangled thread-like micellar solution systems with mechanisms similar to associative polymers. As our significant achievements, we presented a coarse-grained model that successfully reproduces the experimental linear and nonlinear rheological behaviors for the latter system. Additionally, we extended coarse-grained models for unentangled and entangled non-associative polymers, which are expected to serve as bases for improving the accuracy of models of associative polymers.

Free Research Field

複雑流体のレオロジー

Academic Significance and Societal Importance of the Research Achievements

通常の絡み合い高分子系に対しては，粗視化モデルの構築を含めて精力的な理論研究が行われてきた．一方で，絡み合いによる束縛に加えて，会合・解離（または結合・分裂），すなわち分子間の「反応」を持つ高分子類に対する知見は未だに乏しく，実用的なモデルはこれまでに提案されていなかった．本研究では，そのような機構を持つ高分子類のレオロジー挙動を予測する粗視化モデルの1例を提示できた．
構築した粗視化モデルをさらに発展させれば，レオロジー実験と同程度の精度の数値実験を行うことができる．このようなモデルから生成される質の高いデータは，データ駆動の手法を用いた物性予測の加速に資するという意義があると考えられる．