jp406060t_si_001.pdf (128.6 kB)
Structure of a Thermoset Polymer near an Alumina Substrate as Studied by Dissipative Particle Dynamics
journal contribution
posted on 2013-09-19, 00:00 authored by Gokhan Kacar, Elias A. J. F. Peters, Gijsbertus de WithWe
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.