Structure forming processes in mesoscopic polymer systems
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Fundamental understanding of structure forming processes in the context of mesoscopic polymer systems is relevant for a number of technological and biomedical applications. In this thesis, extensive simulations of coarse-grained off-lattice polymer models are performed using advanced generalized-ensemble Monte Carlo methods. Microcanonical inflection-point analysis and structural order parameters are used to systematically examine the effects of bond confinement and short-range repulsion on the structural macrostates and transitions of elastic homopolymer chains. The effectiveness of the inflection-point analysis is also demonstrated in a detailed study of polymer aggregation. It is shown that in finite systems, the aggregation transition is a first-order process consisting of a sequence of substransitions between intermediate structural phases.