While branched polyethylene is ubiquitous in technological applications, structural characterization of these polymers remains a challenge. Commercial separations of polyethylene often contain a mixture of linear, short-chain branched, and long-chain branched polymers that have overlapping hydrodynamic sizes and solubility making it difficult to determine the underlying mixture components. Here, we perform molecular dynamics simulations using an experimentally inspired potential to study the structure-property relationships of branched polyethylene in the dilute regime. In particular, we calculate experimentally accessible properties such as the hydrodynamic radius, radius of gyration, and intrinsic viscosity. When possible, we compare our results directly to experiments of linear low-density polyethylene in which branch spacings and lengths are precisely controlled and systematically varied. After validating our model, we expand the structure-property library of precisely generated low-density polyethylene beyond current experiments to include branch spacings that are commercially relevant.

Structure property relationships of branched polyethylene in dilute solution

ACS Fall 2021

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