Framework for a High-Throughput Screening Method to Assess Polymer/Plasticizer Miscibility: The Case of Hydrocarbons in Polyolefins

This is the authors' abstract. We don't add key points for this paper.

Polymer composite materials require softening to reduce their glass transition temperature and improve processability. To this end, plasticizers (PLs), which are small organic molecules, are added to the polymer matrix. The miscibility of these PLs has a large impact on their effectiveness and, therefore, their interactions with the polymer matrix must be carefully considered. Many PL characteristics, including their size, topology, and flexibility, can impact their miscibility and, because of the exponentially large number of PLs, the current trial-and-error approach is very ineffective. In this work, we show that using coarse-grained molecular simulations of a small dataset of 48 PLs, it is possible to identify topological and thermodynamic descriptors that are proxy for their miscibility. Using