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Polymers 2016, 8(7), 264;

A Simple Analytical Model for Predicting the Collapsed State of Self-Attractive Semiflexible Polymers

Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109-2136, USA
School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
Author to whom correspondence should be addressed.
Academic Editor: Martin Kröger
Received: 25 May 2016 / Revised: 11 July 2016 / Accepted: 12 July 2016 / Published: 16 July 2016
(This article belongs to the Special Issue Semiflexible Polymers)
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We develop an analytical model to predict the collapse conformation for a single semiflexible polymer chain in solution, given its length, diameter, stiffness, and self-attractiveness. We construct conformational phase diagrams containing three collapsed states, namely torus, bundle, and globule over a range of dimensionless ratios of the three energy parameters, namely solvent-water surface energy ( γ s ), energy of bundle end folds ( γ e ), and bending energy per unit length in a torus ( γ b ). Our phase diagram captures the general phase behavior of a single long chain (>10 Kuhn lengths) at moderately high (order unity) dimensionless temperature, which is the ratio of thermal energy to the attractive interaction between neighboring monomers. We find that the phase behavior approaches an asymptotic limit when the dimensionless chain length to diameter ratio (L*) exceeds 300. We successfully validate our analytical results with Brownian Dynamics (BD) simulations, using a mapping of the simulation parameters to those used in the phase diagram. We evaluate the effect of three different bending potentials in the range of moderately high dimensionless temperature, a regime not been previously explored by simulations, and find qualitative agreement between the model and simulation results. We, thus, demonstrate that a rather simplified analytical model can be used to qualitatively predict the final collapsed state of a given polymer chain. View Full-Text
Keywords: semiflexible polymers; Brownian Dynamics simulations; collapsed structures; phase diagram semiflexible polymers; Brownian Dynamics simulations; collapsed structures; phase diagram

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Huang, W.; Huang, M.; Lei, Q.; Larson, R.G. A Simple Analytical Model for Predicting the Collapsed State of Self-Attractive Semiflexible Polymers. Polymers 2016, 8, 264.

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