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.

柔性与刚度相结合是自然界中一个强大的设计原则，在材料科学中也越来越多。虽然在自组装形式稳定的共聚物分子的合成方面已经取得了重大进展，但对这些分子的聚集过程的统计力学理解仍处于起步阶段。在我们的项目的框架内，我们研究了具有柔性和刚性组分的聚合物系统的热力学和相行为，特别强调可用于设计分层结构材料的策略。的相位行为进行了研究，先进的平坦直方图蒙特卡罗方法，如随机近似蒙特卡罗采样（最近推广的王-朗道采样）连同一个组合的规范/微规范分析，以及拓扑分析。在以前的一个联合项目中，我们研究了这种共聚物的单链行为，而在本项目中，将进行几种柔性-半柔性共聚物链在稀溶液中聚集的研究。我们的目标是确定单链形态，能够聚集在形状持久的方式，允许合理设计的聚集（超分子）架构。我们还想了解在没有特定相互作用（如氢键）的情况下，这种聚集在生物聚合物中稳定这种结构的程度。