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 SiO 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 (hydrophobic) and (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.
Highlights
Polymer nanocomposites (PNCs) are obtained by dispersion of different types of nanoparticles (NPs) within a polymer matrix
Since δ can be of the order of tens of nanometers [6], its presence makes a big difference for PNCs
Our aim was to develop a model retaining some chemical detail, but simple enough to allow large scale simulations of rubber nanocomposites based on these materials
Summary
Polymer nanocomposites (PNCs) are obtained by dispersion of different types of nanoparticles (NPs) within a polymer matrix. They have been the subject of intensive research over the last couple of decades, after it was discovered that the use of nano-sized fillers (particles, tubes or platelets, depending on their aspect ratios) could yield dramatic changes to the polymer properties [1,2,3]. Since δ can be of the order of tens of nanometers [6], its presence makes a big difference for PNCs. Since δ can be of the order of tens of nanometers [6], its presence makes a big difference for PNCs These might be described as three–phase materials (particle, bulk matrix and interfacial matrix), as opposed to the two-phase description which applies to conventional composites [7]
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