Aggregation of collapsed copolymer chains consisting of flexible and semi-flexible segments: A flat histogram Monte Carlo simulation

由柔性和半柔性链段组成的塌陷共聚物链的聚集：平坦直方图蒙特卡罗模拟

• 批准号: 409634187
• 负责人: Professor Dr. Wolfgang Paul
• 金额: --
• 依托单位: Institut für Physik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2019
• 资助国家: 德国
• 起止时间: 2018-12-31 至 2023-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/409634187?language=en
• 关键词: Aggregation; collapsed; copolymer; chains; consisting

Combining flexibility with stiffness is a powerful design principle in nature and increasingly also in materials science. While significant progress has been made in the synthesis of self-assembling form-stable copolymer molecules, the statistical mechanical understanding of aggregation processes of these molecules is still in its infancy. Within the framework of our project we investigate the thermodynamics and the phase behavior of polymeric systems with flexible and stiff components with special emphasis on strategies that can be used to design hierarchically structured materials. The phase behavior is investigated by advanced flat histogram Monte Carlo methods such as Stochastic Approximation Monte Carlo sampling (a recent generalization of Wang-Landau sampling) together with a combined canonical/micro-canonical analysis as well as a topological analysis. In a previous joint project we investigated the single-chain behavior of such copolymers, whereas in the present proposed project the study of aggregation of several flexible-semiflexible copolymer chains in dilute solution will be performed. Our aim is to identify single chain morphologies which are able to aggregate in a shape-persistent fashion, allowing for a rational design of aggregated (supra-molecular) architectures. We also want to learn to which degree such aggregation is stable without the presence of specific interactions (like, e.g. hydrogen bonding) which stabilize such structures in biopolymers.

将灵活性与刚度相结合是本质上的强大设计原理，而且在材料科学中也越来越多。尽管在合成自组装形式稳定的共聚物分子中取得了重大进展，但对这些分子聚集过程的统计机械理解仍处于起步阶段。在我们项目的框架内，我们研究了具有柔性和僵硬成分的聚合系统的热力学和相位行为，并特别强调可用于设计层次结构化材料的策略。通过先进的平坦直方图蒙特卡洛方法（例如随机近似蒙特卡洛采样（最近对王landau采样的概括））以及组合的规范/微传统分析以及拓扑分析，研究了相行为。在先前的联合项目中，我们研究了此类共聚物的单链行为，而在本提出的项目中，将进行稀释溶液中几个柔性的共聚物链的聚集研究。我们的目的是确定能够以形状持久方式汇总的单链形态，从而可以合理地设计（超分子）结构。我们还想学习在没有特定相互作用（例如，例如氢键）的情况下，这种聚集稳定的程度是稳定的，从而稳定了生物聚合物中此类结构的情况。