Regensburg 2019 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 35: Modeling and Simulation of Soft Matter I (joint session CPP/DY)

DY 35.1: Talk

Wednesday, April 3, 2019, 15:00–15:15, H18

Thermodyanmics of Supramolecular Polymers with Hydrogen Bonding Ends — •Eunsang Lee and Wolfgang Paul — Institut für Physik, Marin-Luther-Universität Halle-Wittenberg, 06108 Halle, Germany

Rheological properties of supramolecular polymers (SMPs) depend on their equilibrium structure including the size, the number, and the topology of aggregates. In this work we investigate the thermodynamics of SMPs with H-bonding ends in a wide range of densities. Replica exchange stochastic approximation Monte Carlo simulations with coarse-grained models for polyethylene and polybuthylene glycols are used. Our heterocomplementary SMP system includes the same concentration of two different molecules, each of which is functionalized by different H-bonding stickers at both ends. Due to the chemical structure of sticker association, the functionality of the sticker varies depending on temperature, which is described by our H-bond potential and optimized parameters. Our simulation shows that SMPs have three transition lines with increasing temperature, a micelle (or gel)-ring transition, a ring-linear transition, and a linear-free chain transition. Because of the temperature-dependent functionality of the sticker, we can see the micelle (or gel)-ring transition at very low temperature which has not been observed in other associating polymers with fixed functionality. Below this transition line, the polymers in dilute concentration form flower-like micelles but polymers in semi-dilute concentration form a gel.