Eigenschaften von gepfropften Polymeren unter veränderlichen Lösungsmittelbedingungen und ihre Wechselwirkung mit Nanoteilchen

我们研究了接枝聚合物链（聚合物刷）在不同溶剂质量下的性质及其与纳米粒子的相互作用。我们使用带显式溶剂的键波动模型。这确保了聚合物相内的高流动性，即使在非常差的溶剂条件下。通过将代码移植到图形处理器单元，实现了高效率。首先，我们研究了无纳米颗粒接枝聚合物在各种溶剂条件下的性能。特别令人感兴趣的是在低溶剂质量下横向结构形成的机制。我们感兴趣的是低于重叠阈值（胶束）的接枝密度和远高于重叠阈值的密度。我们的方法允许系统尺寸大到足以定量表征结构形成和测试现有的理论模型。在项目的第二部分，我们研究了不同溶剂质量下纳米粒子在聚合物刷中的吸附和吸收。特别是，在溶剂质量降低的过程中，我们考虑了纳米粒子的定位可能发生的变化，以及横向结构的形成对纳米粒子在刷表面组织的影响。基于我们的模拟结果，我们建立了状态/相图和理论模型（平均场，缩放）来预测溶剂质量强烈变化下聚合物-纳米颗粒体系的性质。我们的研究结果可能会在表面技术和生物活性底物的开发中找到应用。

We study the properties of grafted polymer chains (polymer brushes) and their interactions with nanoparticles under the influence of strongly varying solvent quality. We use the bond fluctuation model with explicit solvent. This ensures a high mobility within the polymer phase even under very poor solvent conditions. High efficiency of the code is achieved by porting to graphical processor units. First, we we study the properties of grafted polymers without nanoparticles in a wide range of solvent conditions. Of particular interest are mechanisms of lateral structure formation under poor solvent quality. Of interest are both grafting densities below the overlap threshold (micellation) and densities far above the overlap threshold. Our method allows for system sizes large enough to quantitatively characterize structure formation and to test existing theoretical models. In a second part of the project we study the adsorption and uptake of nanoparticles in polymer brushes under variation of solvent quality. In particular, during reduction of solvent quality, we consider possible changes of localization of nanoparticles and the impact of lateral structure formation on the organization of nanoparticles on the brush surface. Based on our simulation results we develop state/phase diagrams and theoretical models (Mean-Field, Scaling) to predict the properties of polymer-nanoparticle-systems under strong variation of solvent quality. Our results may find applications in surface technology and for the development of biologically active substrates.