Statistical Mechanics of Aggregation and Crystallization for Semiflexible Polymers

Abstract

By means of multicanonical computer simulations, we investigate thermodynamic properties of the aggregation of interacting semiflexible polymers. We analyze a mesoscopic bead-stick model, where nonbonded monomers interact via Lennard-Jones forces. Aggregation turns out to be a process, in which the constituents experience strong structural fluctuations, similar to peptides in coupled folding-binding cluster formation processes. In contrast to a recently studied related proteinlike hydrophobic-polar heteropolymer model, aggregation and crystallization are separate processes for a homopolymer with the same small bending rigidity. Rather stiff semiflexible polymers form a liquid-crystal-like phase, as expected. In analogy to the heteropolymer study, we find that the first-order-like aggregation transition of the complexes is accompanied by strong system-size dependent hierarchical surface effects. In consequence, the polymer aggregation is a phase-separation process with entropy reduction.

5 pages, 3 figures, 1 table

References in corpus (3)

• Microcanonical Analyses of Peptide Aggregation Processes
• Thermodynamics of Peptide Aggregation Processes. An Analysis from Perspectives of Three Statistical Ensembles
• Continuous phase transitions with a convex dip in the microcanonical entropy

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• Adsorption of finite polymers in different thermodynamic ensembles
• Shape-free theory for the self-assembly kinetics in macromolecular systems
• Adsorption of polymers at nanowires
• Microcanonical analysis of a nonequilibrium phase transition
• Effect of grafting on the binding transition of two flexible polymers
• From particle condensation to polymer aggregation