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

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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.