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

Werlich, B.; Taylor, Mark P.; Shakirov, Timur; Paul, Wolfgang

doi:10.3390/polym9020038

Cited by 17 publications

(12 citation statements)

References 45 publications

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“…Note that The difference between energetic and entropic stiffness was noted earlier [16] and confirmed by a later study [26]. Here we explore the consequences of this difference, and the influence of adding the energetic stiffness to the OP and OPSC models.…”

Section: The Modelssupporting

confidence: 69%

Chain stiffness bridges conventional polymer and bio-molecular phases

Škrbić

Banavar

Giacometti

2019

The Journal of Chemical Physics

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Chain molecules play important roles in industry and in living cells. Our focus here is on distinct ways of modeling the stiffness inherent in a chain molecule. We consider three types of stiffnessesone yielding an energy penalty for local bends (energetic stiffness) and the other two forbidding certain classes of chain conformations (entropic stiffness). Using detailed Wang-Landau microcanonical Monte Carlo simulations, we study the interplay between the nature of the stiffness and the ground state conformation of a self-attracting chain. We find a wide range of ground state conformations including a coil, a globule, a toroid, rods, helices, zig-zag strands resembling β-sheets, as well as knotted conformations allowing us to bridge conventional polymer phases and biomolecular phases. An analytical mapping is derived between the persistence lengths stemming from energetic and entropic stiffness. Our study shows unambiguously that different stiffness play different physical roles and have very distinct effects on the nature of the ground state of the conformation of a chain, even if they lead to identical persistence lengths.

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Section: The Modelssupporting

confidence: 69%

Chain stiffness bridges conventional polymer and bio-molecular phases

Škrbić

Banavar

Giacometti

2019

The Journal of Chemical Physics

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“…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. Werlich et al [7] presented stochastic approximation Monte Carlo simulations, determining the density of states and complete thermodynamic behavior of a model class of single semi-flexible polymer chains, where semiflexibility was introduced by using steric hindrance. Liquid crystalline polymers exhibit a particular richness of behavior that stems from their rigidity and their macromolecular nature.…”

Section: Semiflexible Polymersmentioning

confidence: 99%

Developments in Polymer Theory and Simulation

Kröger

2019

Polymers

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“…A microcanonical analysis reveals and allows us to classify pseudo-phase transitions [21]. Results of such an analysis, carried out for different polymeric systems, can be found, for instance, in the works [10,11,25,27,28,31,32,45,47,48,49,50]. However, one should note that traditionally, Monte Carlo methods work in the configuration (conformation) space, so that the accumulated DoS is the “conformational” one, and the notion “conformational” microcanonical (NVU) ensemble can be used [51].…”

Section: Model and Simulation Techniquesmentioning

confidence: 99%

Diagrams of States of Single Flexible-Semiflexible Multi-Block Copolymer Chains: A Flat-Histogram Monte Carlo Study

et al. 2019

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The combination of flexibility and semiflexibility in a single molecule is a powerful design principle both in nature and in materials science. We present results on the conformational behavior of a single multiblock-copolymer chain, consisting of equal amounts of Flexible (F) and Semiflexible (S) blocks with different affinity to an implicit solvent. We consider a manifold of macrostates defined by two terms in the total energy: intermonomer interaction energy and stiffness energy. To obtain diagrams of states (pseudo-phase diagrams), we performed flat-histogram Monte Carlo simulations using the Stochastic Approximation Monte Carlo algorithm (SAMC). We have accumulated two-Dimensional Density of States (2D DoS) functions (defined on the 2D manifold of macrostates) for a SF-multiblock-copolymer chain of length N = 64 with block lengths b = 4, 8, 16, and 32 in two different selective solvents. In an analysis of the canonical ensemble, we calculated the heat capacity and determined its maxima and the most probable morphologies in different regions of the state diagrams. These are rich in various, non-trivial morphologies, which are formed without any specific interactions, and depend on the block length and the type of solvent selectivity (preferring S or F blocks, respectively). We compared the diagrams with those for the non-selective solvent and reveal essential changes in some cases. Additionally, we implemented microcanonical analysis in the “conformational” microcanonical ( N V U , where U is the potential energy) and the true microcanonical ( N V E , where E is the total energy) ensembles with the aim to reveal and classify pseudo-phase transitions, occurring under the change of temperature.

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

Cited by 17 publications

References 45 publications

Chain stiffness bridges conventional polymer and bio-molecular phases

Chain stiffness bridges conventional polymer and bio-molecular phases

Developments in Polymer Theory and Simulation

Diagrams of States of Single Flexible-Semiflexible Multi-Block Copolymer Chains: A Flat-Histogram Monte Carlo Study

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