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Open AccessArticle

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

1
Faculty of Physics, Lomonosov Moscow State University, Moscow 119991, Russia
2
Institut für Physik, Martin-Luther-Universität, 06099 Halle(Saale), Germany
*
Author to whom correspondence should be addressed.
Current address: Max-Planck-Institut für Polymerforschung, 55128 Mainz, Germany.
Polymers 2019, 11(5), 757; https://doi.org/10.3390/polym11050757
Received: 18 March 2019 / Revised: 24 April 2019 / Accepted: 26 April 2019 / Published: 30 April 2019
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. View Full-Text
Keywords: flexible-semiflexible multiblock-copolymers; flat histogram Monte Carlo methods; diagram of states; microcanonical analysis; pseudo-phase transitions flexible-semiflexible multiblock-copolymers; flat histogram Monte Carlo methods; diagram of states; microcanonical analysis; pseudo-phase transitions
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Maltseva, D.; Zablotskiy, S.; Martemyanova, J.; Ivanov, V.; Shakirov, T.; Paul, W. Diagrams of States of Single Flexible-Semiflexible Multi-Block Copolymer Chains: A Flat-Histogram Monte Carlo Study. Polymers 2019, 11, 757.

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