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Abstract
Fundamental understanding of structure forming processes in the context of mesoscopicpolymer systems is relevant for a number of technological and biomedical applications. Inthis thesis, extensive simulations of coarse-grained off-lattice polymer models are performedusing advanced generalized-ensemble Monte Carlo methods. Microcanonical inflection-pointanalysis and structural order parameters are used to systematically examine the effects ofbond confinement and short-range repulsion on the structural macrostates and transitionsof elastic homopolymer chains. The effectiveness of the inflection-point analysis is alsodemonstrated 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.