Properties of Poly (isoprene) - Model Building in the Melt and in Solution

TL;DR

This study uses multi-scale simulations to analyze the static and dynamic properties of poly(isoprene) in melt and solution, comparing atomistic and mesoscopic models to experimental data.

Contribution

It introduces a linked multi-scale modeling approach for poly(isoprene), enabling detailed static and dynamic property analysis across various chain lengths.

Findings

Meso-scale models accurately reproduce experimental radius of gyration.

Persistence length of poly(isoprene) was determined.

Deviations from Rouse dynamics observed at all chain lengths.

Abstract

Properties of 1,4-\textit{trans} poly (isoprene) at ambient conditions are determined by simulations on two length scales based on two different models: a full-atomistic and a mesoscopic one. The models are linked via a mapping scheme such that one mesoscopic bead represents one chemical repeat unit. Melts as well as solutions of several chain lengths were investigated and mapped individually to the meso-scale. The resulting models are compared to each other. The meso-scale models could be simulated over a large variety of chain lengths and time-scales relevant for experimental comparison. Concerning static properties, we determined the persistence length of our systems and the scaling behavior of the radius of gyration. The latter was compared to experiments and the agreement is satisfactory. Furthermore, we find deviations from Rouse dynamics at all chain lengths at ambient conditions.