Structure of a Thermoset Polymer near an Alumina Substrate as Studied by Dissipative Particle Dynamics

G Kacar and EAJF Peters and G de With, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 19038-19047 (2013).

DOI: 10.1021/jp406060t

We performed dissipative particle dynamics (DPD) simulations to investigate the structure and cross-link formation dynamics of a thermoset polymer while interacting with a metal-oxide surface. For characterizing the polymer-surface interactions we used the surface excess, quantifying the surface selectivity of different functional groups. Mesoscopic polymer-surface interactions are determined by matching the surface excess, as computed with atomistic molecular dynamics (MD), with those for DPD, thus realizing a coupling between the mesoscopic and atomistic scales. In the structure prior to cross- linking, we observe that some functional groups prefer to be located at the interface while others are repelled. This largely determines the final cross-linked structure near the metal-oxide interface. The initial preference for cross-links to form is in the bulk region. However, at longer times toward the equilibrium structure, the trade-off between the epoxy-alumina interactions causes migration of reacted groups to the surface.

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