A Coarse-Grained Force Field for Silica-Polybutadiene Interfaces and Nanocomposites

A David and M Pasquini and U Tartaglino and G Raos, POLYMERS, 12, 1484 (2020).

DOI: 10.3390/polym12071484

We present a coarse-grained force field for modelling silica- polybutadiene interfaces and nanocomposites. The polymer, poly(cis-1,4-butadiene), is treated with a previously published united- atom model. Silica is treated as a rigid body, using one Si-centered superatom for each SiO2 unit. The parameters for the cross-interaction between silica and the polymer are derived by Boltzmann inversion of the density oscillations at model interfaces, obtained from atomistic simulations of silica surfaces containing both Q(4)(hydrophobic) and Q(3)(silanol-containing, hydrophilic) silicon atoms. The performance of the model is tested in both equilibrium and non-equilibrium molecular dynamics simulations. We expect the present model to be useful for future large-scale simulations of rubber-silica nanocomposites.

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