Statistical Mechanics of Aggregation and Crystallization for Semiflexible Polymers

Junghans, C.; Janke, W.; Bachmann, M.

doi:10.1209/0295-5075/87/40002

Journal Article

PreJuSER-5135

Statistical Mechanics of Aggregation and Crystallization for Semiflexible Polymers

Junghans, C.FZJ* ; Bachmann, M.FZJ* ; Janke, W.FZJ*

2009
EDP Sciences Les Ulis

epl 87, 40002 (2009) [10.1209/0295-5075/87/40002]

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Please use a persistent id in citations: http://hdl.handle.net/2128/22979 doi:10.1209/0295-5075/87/40002

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. Copyright (C) EPLA, 2009

Keyword(s): J

Classification:

Physics, Multidisciplinary

Note: This work is partially supported by the DFG (German Science Foundation) under Grant No. JA 483/24-1/2/3, the Leipzig Graduate School of Excellence "BuildMoNa", and by the Max Planck Society. Support by a NIC supercomputer time grant (No. hlz11) of the Forschungszentrum Julich is acknowledged.

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