Dresden 2026 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 46: Poster II

CPP 46.59: Poster

Donnerstag, 12. März 2026, 09:30–11:30, P5

Dynamic properties of telechelic polyisobutylene with sticker ends: atomistic vs. coarse-grained molecular dynamics simulation — •Anastasiia Pivovarova and Viktor Ivanov — Martin-Luther-University Halle-Wittenberg, Halle (Saale), Germany

Modeling associating polymer networks, such as telechelic polyisobutylene (PIB) with barbiturate stickers, requires not only constructing accurate coarse-grained (CG) interaction potentials but also resolving the inherent problem of accelerated dynamics. This challenge becomes evident when comparing Green-Kubo viscosity calculations across different levels of resolution. Atomistic simulations of PIB with barbiturate end groups reproduce the expected rheological behavior of associating systems, yielding a viscosity of about 3.32 Pa*s. In contrast, CG simulations performed for pure PIB used as an initial step toward a full CG description of the telechelic system show a pronounced reduction in viscosity, reflecting substantially faster dynamics intrinsic to coarse-graining. These observations illustrate how dynamical acceleration can dominate the predicted viscoelastic properties even when structural features are reproduced, underscoring the need for systematic strategies to recover realistic dynamical behavior in CG models of associating polymer networks.

Keywords: Molecular dynamics; associating polymers; dynamic polymer networks