Abstract
Polymer functionalization, the grafting of functional groups onto polymer chains with strong intermolecular interactions, is a promising approach currently being explored to improve the recyclability and field use properties of commercially important polymeric materials. The mechanical properties of polyethylene (PE) are closely tied to the degree of crystallinity, which is expected to be influenced by polymer functionalization. We perform atomistic molecular dynamics (MD) simulations to study the effect of the functional groups on the change of the degree of crystallinity, as well as thermodynamical and local mechanical properties of a linear PE melt. In particular, we consider ester and amide groups as model polar functional groups. In both of these functionalized PE materials, we observe the densification and suppression of crystallization for functionalized PEs in the melt. Our simulation findings inform on the potential use of functionalization of PE as an approach to improve the recyclability of petroleum-based polymer materials.
Published Version
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