Copolymers of flexible and semi-flexible segments: theory and simulation

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We want to study by advanced Monte Carlo simulations and theoretical modelling the phase behavior and structural properties of copolymers made from flexible and semi-flexible segments. We will perform this study for different parameters of the model (chain composition, stiffness, density of solution, presence of confinements etc.). Combining flexible and semi-flexible parts into one polymer chain is a design principle nature employs to generate complex and stable equilibrium structures. In the first period of this project (for which we apply for the funding) we will focus on the behavior of single copolymers of flexible and semi-flexible units, both in bulk and at surfaces and interfaces. We will analyze their equilibrium phase behavior and morphology employing Wang-Landau Monte Carlo simulations to determine the density of states of these chains. Being interested in the general polymer-physical properties of such chains, we will perform a coarse-grained modeling employing the bond-fluctuation lattice model. Blocks which differ only in their stiffness as well as blocks which additionally have different solvent affinity will be considered. We will start with simple diblock copolymers and continue with triblock and multi-block copolymers. For all morphologies we will analyze their topological properties, particularly their knottedness. For the chains interacting with different kinds of surfaces and interfaces, we will find optimal sequences for adsorption to these specific substrates.