Volume 87, Number 4, August 2009
|Number of page(s)||5|
|Published online||02 September 2009|
Statistical mechanics of aggregation and crystallization for semiflexible polymers
Institut für Theoretische Physik and Centre for Theoretical Sciences (NTZ), Universität Leipzig Postfach 100 920, D-04009 Leipzig, Germany, EU
2 Max-Planck-Institut für Polymerforschung - Ackermannweg 10, D-55128 Mainz, Germany, EU
3 Institut für Festkörperforschung, Theorie II, Forschungszentrum Jülich - D-52425 Jülich, Germany, EU
Accepted: 3 August 2009
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.
PACS: 05.10.-a – Computational methods in statistical physics and nonlinear dynamics / 87.15.A- – Theory, modeling, and computer simulation / 87.15.Cc – Folding: thermodynamics, statistical mechanics, models, and pathways
© EPLA, 2009
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