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Polymers 2017, 9(2), 38; doi:10.3390/polym9020038

On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study

1
Institut für Physik, Martin-Luther-Universität, 06099 Halle, Germany
2
Department of Physics, Hiram College, Hiram, OH 44234, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Martin Kröger
Received: 22 December 2016 / Revised: 17 January 2017 / Accepted: 19 January 2017 / Published: 25 January 2017
(This article belongs to the Special Issue Semiflexible Polymers)
View Full-Text   |   Download PDF [7830 KB, uploaded 25 January 2017]   |  

Abstract

Local stiffness of polymer chains is instrumental in all structure formation processes of polymers, from crystallization of synthetic polymers to protein folding and DNA compactification. We present Stochastic Approximation Monte Carlo simulations—a type of flat-histogram Monte Carlo method—determining the density of states of a model class of single semi-flexible polymer chains, and, from this, their complete thermodynamic behavior. The chains possess a rich pseudo phase diagram as a function of stiffness and temperature, displaying non-trivial ground-state morphologies. This pseudo phase diagram also depends on chain length. Differences to existing pseudo phase diagrams of semi-flexible chains in the literature emphasize the fact that the mechanism of stiffness creation matters. View Full-Text
Keywords: semi-flexible polymers; Stochastic Approximation Monte Carlo; pseudo phase diagram; ground-state morphology semi-flexible polymers; Stochastic Approximation Monte Carlo; pseudo phase diagram; ground-state morphology
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Werlich, B.; Taylor, M.P.; Shakirov, T.; Paul, W. On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study. Polymers 2017, 9, 38.

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