Collapse transitions in a flexible homopolymer chain: application of the Wang-Landau algorithm.
The thermodynamic behavior of a continuous homopolymer is described using the Wang-Landau algorithm for chain lengths up to N=561. The coil-globule and liquid-solid transitions are analyzed in detail with traditional thermodynamic and structural quantities. The behavior of the coil-globule transition is well within theoretical and computational predictions for all chain lengths, while the behavior of the liquid-solid transition is much more susceptible to finite-size effects. Certain "magic number" lengths (N=13,55,147,309,561) , whose minimal energy states offer unique icosahedral geometries, are discussed along with chains residing between these special cases. The low temperature behavior near the liquid-solid transition is rich in structural transformations for certain chain lengths, showing many similarities to the behavior of classical clusters with similar interaction potentials. General comments are made on this size dependent behavior and how it affects transition behavior in this model.
Seaton
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Center for Simulational Physics, University of Georgia, Athens, Georgia 30602, USA.
Wüst
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Landau
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