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 Q4 (hydrophobic) and Q3 (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.

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

David, Alessio;Pasquini, Marta;Raos, Guido
2020

Abstract

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 Q4 (hydrophobic) and Q3 (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.
silica, rubber, molecular dynamics, coarse-graining, Payne effect
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11311/1142200
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